************************************************************************ *************** 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 17:15:16 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 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 .FREEZE 2 0 *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 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.88999975 Isotope 1 3 : 0.00000000 0.00000000 -2.41000025 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 -2.4100002545 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8899997455 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.625114 0.000000 1.000000 0.000000 IC 15.625114 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32344.02 MHz ( 1.078880 cm-1) @ Nuclear repulsion energy : 8.181818181818 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 0.77999695 1.98255436 6.61308951 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.05 seconds Total CPU time used in HERMIT: 1.08 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 -26.383035 -2.487036 -1.599758 -0.727102 -0.183095 -0.109174 Huckel EWMO eigenvalues for symmetry : 2 -0.734714 -0.125286 Huckel EWMO eigenvalues for symmetry : 3 -0.734714 -0.125286 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:15:17 2019 Host name : nazare072.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.868433617 1.71D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975416 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.945786113 9.58D-01 -7.74D-02 4 1 1 0 Virial theorem: -V/T = 2.017281 @ MULPOP Li 0.58; F -0.58; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.972373093 1.01D-01 -2.66D-02 4 1 1 0 Virial theorem: -V/T = 2.002860 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.973137675 2.17D-02 -7.65D-04 4 1 1 0 Virial theorem: -V/T = 2.001224 @ MULPOP Li 0.63; F -0.63; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.973192600 3.66D-03 -5.49D-05 4 1 1 0 Virial theorem: -V/T = 2.001402 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.973195626 7.05D-04 -3.03D-06 4 1 1 0 Virial theorem: -V/T = 2.001415 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.973195715 1.40D-04 -8.91D-08 4 1 1 0 Virial theorem: -V/T = 2.001415 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.973195718 3.49D-05 -2.73D-09 4 1 1 0 Virial theorem: -V/T = 2.001416 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.973195718 4.97D-06 -2.25D-10 4 1 1 0 Virial theorem: -V/T = 2.001416 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.973195718 1.05D-06 -6.59D-12 4 1 1 0 Virial theorem: -V/T = 2.001416 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 11 -106.973195718 3.33D-07 -2.42D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.973195718025 3.33D-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 -26.09832944 -2.46077220 -1.35505869 -0.47340964 -0.00996246 0.06277510 0.10078787 0.18042982 0.22365860 0.31591017 0.37016642 0.50505093 0.71148643 0.74310155 0.76860710 0.91829834 1.02737510 1.29888616 1.35932695 1.89173496 2.50025714 2.90538367 3.97575279 4.46994219 2 B1 -0.45411095 0.03562597 0.12337843 0.27139851 0.36461243 0.71320233 0.74498791 0.89165991 0.94423533 1.23511744 2.71578324 4.30528042 7.57483013 7.57773169 9.16836704 9.38472848 3 B2 -0.45411095 0.03562597 0.12337843 0.27139851 0.36461243 0.71320233 0.74498791 0.89165991 0.94423533 1.23511744 2.71578324 4.30528042 7.57483013 7.57773169 9.16836704 9.38472848 4 A2 0.22365860 0.71148643 0.76860710 2.50025714 7.57912946 9.08680033 E(LUMO) : -0.00996246 au (symmetry 1) - E(HOMO) : -0.45411095 au (symmetry 2) ------------------------------------------ gap : 0.44414849 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.576 0.079 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.973195718025 @ Nuclear repulsion: 8.181818181818 @ Electronic energy: -115.155013899843 @ Final gradient norm: 0.000000332947 Date and time (Linux) : Wed Oct 9 17:15:17 2019 Host name : nazare072.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 0.9993 -0.0211 0.0031 0.0261 -0.0043 -0.0666 2 Li :s -0.0003 0.0030 0.1183 -0.4562 -0.3451 -0.3888 -0.8785 3 Li :s 0.0013 -0.0081 -0.0119 0.0544 0.4123 0.0019 -1.2840 4 Li :s 0.0001 -0.0002 -0.0582 0.2588 -0.9627 0.0158 2.8768 5 Li :pz 0.0035 -0.1006 0.1264 -0.4774 0.3104 -0.0680 0.3768 6 Li :pz -0.0018 0.0526 -0.0528 0.2569 -0.0022 0.9167 0.3914 7 Li :pz -0.0013 0.0389 -0.0500 0.1989 0.2573 -1.3135 -0.3672 8 Li :dxx -0.0001 0.0016 -0.0066 0.0191 -0.0202 0.0178 0.0695 9 Li :dyy -0.0001 0.0016 -0.0066 0.0191 -0.0202 0.0178 0.0695 10 Li :dzz 0.0006 -0.0078 0.0040 -0.0073 -0.0195 -0.0201 0.0743 11 Li :dxx -0.0001 -0.0001 -0.0053 0.0064 0.0613 -0.0739 -0.2084 12 Li :dyy -0.0001 -0.0001 -0.0053 0.0064 0.0613 -0.0739 -0.2084 13 Li :dzz 0.0001 0.0009 -0.0010 0.0372 0.0224 0.0914 -0.4363 14 Li :fxxz -0.0000 0.0025 -0.0028 0.0044 0.0028 -0.0307 -0.0032 15 Li :fyyz -0.0000 0.0025 -0.0028 0.0044 0.0028 -0.0307 -0.0032 16 Li :fzzz 0.0003 -0.0004 0.0008 0.0031 0.0003 -0.0256 -0.0200 17 F :s 0.9947 -0.0007 -0.0095 0.0034 0.0003 0.0002 -0.0013 18 F :s -0.0183 0.0099 0.9382 0.0713 0.0230 0.0577 -0.0343 19 F :s 0.0068 -0.0032 0.0005 -0.0020 -0.0012 0.0155 -0.0195 20 F :s -0.0023 0.0296 0.0240 0.0269 0.0202 -0.0663 0.1556 21 F :pz -0.0006 -0.0067 -0.0149 0.9075 -0.0360 -0.0044 -0.0335 22 F :pz -0.0002 -0.0015 -0.0139 -0.0062 0.0014 -0.0052 0.0254 23 F :pz 0.0013 -0.0102 0.0023 0.0517 -0.0088 -0.0165 -0.0216 27 F :dxx 0.0029 -0.0030 0.0002 0.0009 -0.0014 0.0107 -0.0135 28 F :dyy 0.0029 -0.0030 0.0002 0.0009 -0.0014 0.0107 -0.0135 29 F :dzz 0.0029 -0.0011 0.0035 -0.0089 -0.0003 0.0114 -0.0166 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0571 -0.0000 -0.0299 0.1442 0.1089 0.0000 0.0404 2 Li :s 0.7554 -0.0000 0.3170 -0.0681 -0.4091 0.0000 0.4458 3 Li :s 0.6066 0.0000 0.0133 0.5816 -0.2398 -0.0000 -0.5256 4 Li :s -1.5294 -0.0000 0.0211 -1.8193 -0.8152 -0.0000 0.0170 5 Li :pz -0.7112 -0.0000 -1.5112 2.1481 -3.1789 -0.0000 -1.1527 6 Li :pz 1.8482 0.0000 2.7589 -1.6882 3.0621 0.0000 0.2414 7 Li :pz -0.5430 0.0000 -0.0700 -0.6281 0.7941 0.0000 0.5691 8 Li :dxx -0.0646 0.1162 0.1249 -0.1420 -0.3032 -0.6185 -0.0904 9 Li :dyy -0.0646 -0.1162 0.1249 -0.1420 -0.3032 0.6185 -0.0904 10 Li :dzz -0.0525 -0.0000 -0.1614 -0.3851 -0.0522 -0.0000 -0.1280 11 Li :dxx 0.3625 -0.5784 -0.3507 0.4623 0.5798 0.4023 0.1030 12 Li :dyy 0.3625 0.5784 -0.3507 0.4623 0.5798 -0.4023 0.1030 13 Li :dzz -0.2100 0.0000 0.6213 0.9336 0.2231 -0.0000 -0.4611 14 Li :fxxz -0.0755 0.0261 -0.0791 0.1001 -0.1360 0.2678 0.4215 15 Li :fyyz -0.0755 -0.0261 -0.0791 0.1001 -0.1360 -0.2678 0.4215 16 Li :fzzz -0.0916 -0.0000 -0.1406 0.0796 -0.2401 -0.0000 -0.4086 17 F :s -0.0015 -0.0000 -0.0167 -0.0078 -0.0086 -0.0000 -0.0515 18 F :s -0.0760 -0.0000 -0.2387 -0.1460 0.0992 -0.0000 -0.1544 19 F :s -0.0229 -0.0000 0.1197 0.0609 -0.0391 -0.0000 -0.1073 20 F :s 0.2099 0.0000 -0.7646 -0.5010 0.7687 0.0000 2.1736 21 F :pz 0.1251 0.0000 -0.0761 0.0471 -0.2964 -0.0000 0.2395 22 F :pz 0.0194 0.0000 0.0879 -0.0073 0.1392 0.0000 0.1014 23 F :pz -0.0407 -0.0000 -0.2773 -0.0941 -0.4334 -0.0000 -0.5894 24 F :dxx -0.0024 -0.0005 0.0130 0.0072 -0.0024 0.0012 -0.0043 25 F :dyy -0.0024 0.0005 0.0130 0.0072 -0.0024 -0.0012 -0.0043 26 F :dzz -0.0014 0.0000 0.0113 0.0039 -0.0024 0.0000 -0.0051 27 F :dxx -0.0135 -0.0021 0.0889 0.0420 -0.0289 -0.0013 -0.0957 28 F :dyy -0.0135 0.0021 0.0889 0.0420 -0.0289 0.0013 -0.0957 29 F :dzz -0.0226 -0.0000 0.0921 0.0566 -0.0442 -0.0000 -0.0855 30 F :fxxz -0.0020 0.0002 -0.0064 0.0011 -0.0108 0.0004 -0.0072 31 F :fyyz -0.0020 -0.0002 -0.0064 0.0011 -0.0108 -0.0004 -0.0072 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1919 -0.3107 0.2985 0.2004 3.7134 -0.3048 -0.0000 2 Li :px 0.0434 0.4699 1.5560 0.5172 -4.0649 0.3079 0.0000 3 Li :px 0.0761 -1.0289 -1.2267 -0.3061 -0.6724 0.0762 -0.0000 4 Li :dxz -0.0152 -0.0236 0.0223 -0.2445 -0.1607 -1.1860 0.0000 5 Li :dxz -0.0431 0.1560 -0.3254 1.1949 0.1314 0.8314 0.0000 6 Li :fxxx 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 0.2041 7 Li :fxyy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 -0.6124 8 Li :fxzz -0.0085 -0.0121 -0.0552 -0.0504 0.1882 0.3704 -0.0000 9 F :px -0.9175 0.0703 -0.0952 -0.2833 -0.0664 0.0149 0.0000 10 F :px 0.0117 0.0049 0.0072 0.1664 -0.0036 -0.0171 -0.0000 11 F :px -0.0601 0.0007 -0.0118 -0.2403 -0.0312 -0.1211 -0.0000 13 F :dxz 0.0090 -0.0006 -0.0033 -0.0090 -0.0073 0.0295 0.0000 14 F :fxxx -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 0.0001 15 F :fxyy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 -0.0003 16 F :fxzz -0.0018 -0.0003 -0.0006 -0.0121 0.0010 0.0013 -0.0000 Orbital 8 9 10 11 1 Li :px -2.7340 5.1597 -0.4887 0.7132 2 Li :px 0.8335 -1.3487 -0.0016 -0.4544 3 Li :px 1.2200 -2.3671 0.2475 -0.2477 4 Li :dxz -0.8157 -0.3998 -0.3183 0.5448 5 Li :dxz 0.1909 0.0314 -0.4587 -0.0605 6 Li :fxxx 0.3003 -0.3381 0.0501 -0.0328 7 Li :fxyy 0.3003 -0.3381 0.0501 -0.0328 8 Li :fxzz -0.4748 -0.7242 -0.3973 0.3065 9 F :px 0.2629 0.1347 -0.2216 0.2169 10 F :px 0.0650 0.0116 -1.5168 -0.0978 11 F :px 0.4356 0.3387 2.1853 -0.7264 12 F :dxz 0.0149 0.0088 0.0066 -0.0057 13 F :dxz -0.0160 -0.0244 0.0457 1.0881 14 F :fxxx -0.0059 -0.0020 0.1033 0.0125 15 F :fxyy -0.0059 -0.0020 0.1033 0.0125 16 F :fxzz -0.0047 0.0001 0.1035 0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1919 -0.3107 0.2985 0.2004 3.7134 -0.3048 0.0000 2 Li :py 0.0434 0.4699 1.5560 0.5172 -4.0649 0.3079 0.0000 3 Li :py 0.0761 -1.0289 -1.2267 -0.3061 -0.6724 0.0762 -0.0000 4 Li :dyz -0.0152 -0.0236 0.0223 -0.2445 -0.1607 -1.1860 0.0000 5 Li :dyz -0.0431 0.1560 -0.3254 1.1949 0.1314 0.8314 -0.0000 6 Li :fxxy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 -0.6124 7 Li :fyyy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 0.2041 8 Li :fyzz -0.0085 -0.0121 -0.0552 -0.0504 0.1882 0.3704 -0.0000 9 F :py -0.9175 0.0703 -0.0952 -0.2833 -0.0664 0.0149 0.0000 10 F :py 0.0117 0.0049 0.0072 0.1664 -0.0036 -0.0171 -0.0000 11 F :py -0.0601 0.0007 -0.0118 -0.2403 -0.0312 -0.1211 -0.0000 13 F :dyz 0.0090 -0.0006 -0.0033 -0.0090 -0.0073 0.0295 -0.0000 14 F :fxxy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 -0.0003 15 F :fyyy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 0.0001 16 F :fyzz -0.0018 -0.0003 -0.0006 -0.0121 0.0010 0.0013 -0.0000 Orbital 8 9 10 11 1 Li :py -2.7340 5.1597 -0.4887 0.7132 2 Li :py 0.8335 -1.3487 -0.0016 -0.4544 3 Li :py 1.2200 -2.3671 0.2475 -0.2477 4 Li :dyz -0.8157 -0.3998 -0.3183 0.5448 5 Li :dyz 0.1909 0.0314 -0.4587 -0.0605 6 Li :fxxy 0.3003 -0.3381 0.0501 -0.0328 7 Li :fyyy 0.3003 -0.3381 0.0501 -0.0328 8 Li :fyzz -0.4748 -0.7242 -0.3973 0.3065 9 F :py 0.2629 0.1347 -0.2216 0.2169 10 F :py 0.0650 0.0116 -1.5168 -0.0978 11 F :py 0.4356 0.3387 2.1853 -0.7264 12 F :dyz 0.0149 0.0088 0.0066 -0.0057 13 F :dyz -0.0160 -0.0244 0.0457 1.0881 14 F :fxxy -0.0059 -0.0020 0.1033 0.0125 15 F :fyyy -0.0059 -0.0020 0.1033 0.0125 16 F :fyzz -0.0047 0.0001 0.1035 0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2323 -1.2371 0.7698 -0.0855 0.0300 0.0279 2 Li :dxy 1.1569 0.8046 -0.4404 -0.0048 -0.0155 0.0048 3 Li :fxyz -0.0522 0.5356 0.8397 -0.1943 0.0322 0.0676 4 F :dxy 0.0009 0.0023 0.0056 -0.0119 -0.0170 1.1622 5 F :dxy 0.0041 -0.0026 0.0179 1.0244 0.0025 -0.5923 6 F :fxyz -0.0005 0.0009 -0.0001 -0.0010 1.0006 0.0176 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 17:15:17 2019 Host name : nazare072.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0983 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4608 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -107.2560695383857876 Iter. 1: Coupled cluster CC2 energy : -107.2558447972702851 Iter. 2: Coupled cluster CC2 energy : -107.2595215688466652 Iter. 3: Coupled cluster CC2 energy : -107.2610439918571075 Iter. 4: Coupled cluster CC2 energy : -107.2609780060513032 Iter. 5: Coupled cluster CC2 energy : -107.2609472403377424 Iter. 6: Coupled cluster CC2 energy : -107.2610044763951720 Iter. 7: Coupled cluster CC2 energy : -107.2610128914101750 Iter. 8: Coupled cluster CC2 energy : -107.2610099776699712 Iter. 9: Coupled cluster CC2 energy : -107.2610100108481390 Iter. 10: Coupled cluster CC2 energy : -107.2610097091045560 Iter. 11: Coupled cluster CC2 energy : -107.2610095867922837 Iter. 12: Coupled cluster CC2 energy : -107.2610095725312078 Iter. 13: Coupled cluster CC2 energy : -107.2610095729055217 CC2 energy converged to within 0.10D-07 is -107.261009572906 Final 2-norm of the CC vector function: 1.56976296D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9731957180 Total MP2 energy: -107.2560695384 Total CC2 energy: -107.2610095729 +--------------------------------------------+ ! 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: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 72 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1958153908 5.3284078324 2 0.2424949533 6.5986233429 3 0.2465035752 6.7077034944 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.065194182136992 @@ 1 2 -107.018514619616667 @@ 1 3 -107.014505997687948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3789 % Double Excitation Contribution : 8.6211 % ||T1||/||T2|| : 3.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.879078 | | 1 1 | 2 2 | 30 | | 0.303819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.077815 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.076807 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.068433 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.059546 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.091724 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.062816 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.059546 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.091724 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.062816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191185 Printed all double excitations greater than 0.058723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7411 % Double Excitation Contribution : 8.2589 % ||T1||/||T2|| : 3.3329 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 | 57 | | 0.601887 | | 2 2 | 2 1 | 58 | | -0.284855 | | 3 3 | 1 1 | 72 | | -0.601887 | | 3 3 | 2 1 | 73 | | 0.284855 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064263 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.076626 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.059672 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.059672 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064263 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.076626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191563 Printed all double excitations greater than 0.057476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4396 % Double Excitation Contribution : 9.5604 % ||T1||/||T2|| : 3.0757 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 | 57 | | 0.614895 | | 2 2 | 2 1 | 58 | | -0.257623 | | 3 3 | 1 1 | 72 | | 0.614895 | | 3 3 | 2 1 | 73 | | -0.257623 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064178 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.076925 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.078711 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.066044 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.066044 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064178 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.076925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.190199 Printed all double excitations greater than 0.061840 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 72 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1945298762 5.2934272023 2 0.2388363725 6.4990682959 3 0.2417496968 6.5783438809 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.066479696677774 @@ 1 2 -107.022173200388693 @@ 1 3 -107.019259876154322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6716 % Double Excitation Contribution (+/-): 1.2064 % / 2.1219 % ||T1||/||T2|| : 5.3893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.895279 | | 1 1 | 2 2 | 30 | | 0.320673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.038248 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.042823 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.046597 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.042823 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.046597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196643 Printed all double excitations greater than 0.036488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1033 % Double Excitation Contribution (+/-): 1.2005 % / 1.6962 % ||T1||/||T2|| : 5.7898 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 | 57 | | 0.605114 | | 2 2 | 2 1 | 58 | | -0.304075 | | 3 3 | 1 1 | 72 | | 0.605114 | | 3 3 | 2 1 | 73 | | -0.304075 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.034807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9595 % Double Excitation Contribution (+/-): 0.9109 % / 2.1296 % ||T1||/||T2|| : 5.6471 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 | 57 | | 0.614701 | | 2 2 | 2 1 | 58 | | -0.295854 | | 3 3 | 1 1 | 72 | | -0.614701 | | 3 3 | 2 1 | 73 | | 0.295854 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.038769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034874 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1797471887 4.8911698136 2 0.2591085435 7.0507021306 3 0.2635623698 7.1718969077 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.081262384161604 @@ 2 2 -107.001901029356205 @@ 2 3 -106.997447203113339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1276 % Double Excitation Contribution : 8.8724 % ||T1||/||T2|| : 3.2048 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 | 31 | | 0.876046 | | 1 2 | 2 1 | 32 | | 0.307206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.066501 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071624 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.104708 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.071332 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060174 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.091122 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.064166 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.066468 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.062674 | | 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | -0.060779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190922 Printed all double excitations greater than 0.059573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5728 % Double Excitation Contribution : 8.4272 % ||T1||/||T2|| : 3.2964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.845680 | | 2 1 | 2 2 | 17 | | -0.412175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090406 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.061203 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.088572 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.061123 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.070097 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.070110 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.065843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191387 Printed all double excitations greater than 0.058059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6502 % Double Excitation Contribution : 8.3498 % ||T1||/||T2|| : 3.3131 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 | 31 | | -0.251859 | | 1 2 | 2 1 | 32 | | 0.775900 | | 1 2 | 3 1 | 33 | | -0.427062 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.094771 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065865 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079949 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.058096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.191468 Printed all double excitations greater than 0.057792 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1793517694 4.8804099055 2 0.2582926917 7.0285016723 3 0.2609710681 7.1013840019 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.081657803520542 @@ 2 2 -107.002716881210162 @@ 2 3 -107.000038504798638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7187 % Double Excitation Contribution (+/-): 1.0539 % / 2.2274 % ||T1||/||T2|| : 5.4292 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 | 31 | | 0.896812 | | 1 2 | 2 1 | 32 | | 0.325496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.052776 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.036514 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042915 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.046586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.196691 Printed all double excitations greater than 0.036229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8437 % Double Excitation Contribution (+/-): 1.0519 % / 2.1045 % ||T1||/||T2|| : 5.5392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.851618 | | 2 1 | 2 2 | 17 | | -0.424686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.039665 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044843 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040965 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8957 % Double Excitation Contribution (+/-): 1.0065 % / 2.0978 % ||T1||/||T2|| : 5.5869 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 | 31 | | -0.268192 | | 1 2 | 2 1 | 32 | | 0.771360 | | 1 2 | 3 1 | 33 | | -0.435448 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043555 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035238 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1797471887 4.8911698136 2 0.2591085435 7.0507021306 3 0.2635623698 7.1718969077 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.081262384161604 @@ 3 2 -107.001901029356205 @@ 3 3 -106.997447203113353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1276 % Double Excitation Contribution : 8.8724 % ||T1||/||T2|| : 3.2048 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 | 37 | | 0.876046 | | 1 3 | 2 1 | 38 | | 0.307206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | -0.060779 | | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060174 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.091122 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.062674 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.066501 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071624 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.104708 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.064166 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.066468 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.071332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190922 Printed all double excitations greater than 0.059573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5728 % Double Excitation Contribution : 8.4272 % ||T1||/||T2|| : 3.2964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.845680 | | 3 1 | 2 2 | 17 | | -0.412175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.088572 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.061123 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090406 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.061203 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.070097 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.070110 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.065843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191387 Printed all double excitations greater than 0.058059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6502 % Double Excitation Contribution : 8.3498 % ||T1||/||T2|| : 3.3131 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 | 37 | | -0.251859 | | 1 3 | 2 1 | 38 | | 0.775900 | | 1 3 | 3 1 | 39 | | -0.427062 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079949 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.058096 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.094771 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.191468 Printed all double excitations greater than 0.057792 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1793517694 4.8804099055 2 0.2582926917 7.0285016723 3 0.2609710681 7.1013840019 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.081657803520542 @@ 3 2 -107.002716881210162 @@ 3 3 -107.000038504798638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7187 % Double Excitation Contribution (+/-): 1.0539 % / 2.2274 % ||T1||/||T2|| : 5.4292 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 | 37 | | 0.896812 | | 1 3 | 2 1 | 38 | | 0.325496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.046586 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.052776 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.036514 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.196691 Printed all double excitations greater than 0.036229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8437 % Double Excitation Contribution (+/-): 1.0519 % / 2.1045 % ||T1||/||T2|| : 5.5392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.851618 | | 3 1 | 2 2 | 17 | | -0.424686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044506 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039665 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044843 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8957 % Double Excitation Contribution (+/-): 1.0065 % / 2.0978 % ||T1||/||T2|| : 5.5869 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 | 37 | | -0.268192 | | 1 3 | 2 1 | 38 | | 0.771360 | | 1 3 | 3 1 | 39 | | -0.435448 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039530 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035238 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2424945686 6.5986128759 2 0.2437986968 6.6341000087 3 0.3181762973 8.6580174718 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.018515004271080 @@ 4 2 -107.017210876097593 @@ 4 3 -106.942833275624039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2625 % Double Excitation Contribution : 8.7375 % ||T1||/||T2|| : 3.2319 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 | 28 | | 0.600402 | | 2 3 | 2 1 | 29 | | -0.284158 | | 3 2 | 1 1 | 13 | | 0.600226 | | 3 2 | 2 1 | 14 | | -0.284072 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063954 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071966 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.071986 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.191063 Printed all double excitations greater than 0.059119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5577 % Double Excitation Contribution : 8.4423 % ||T1||/||T2|| : 3.2932 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 | 28 | | -0.602907 | | 2 3 | 2 1 | 29 | | 0.281707 | | 3 2 | 1 1 | 13 | | 0.603158 | | 3 2 | 2 1 | 14 | | -0.281821 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064096 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071671 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.071639 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.064068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.191372 Printed all double excitations greater than 0.058111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0657 % Double Excitation Contribution : 8.9343 % ||T1||/||T2|| : 3.1926 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 | 28 | | 0.293852 | | 2 3 | 2 1 | 29 | | 0.590381 | | 3 2 | 1 1 | 13 | | 0.294112 | | 3 2 | 2 1 | 14 | | 0.590897 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.069756 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.061939 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.069691 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.061881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.190857 Printed all double excitations greater than 0.059781 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417515225 6.5783935623 2 0.2435523251 6.6273958949 3 0.3179507577 8.6518802279 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.019258050396090 @@ 4 2 -107.017457247755644 @@ 4 3 -106.943058815196935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9595 % Double Excitation Contribution (+/-): 0.9109 % / 2.1296 % ||T1||/||T2|| : 5.6471 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 | 28 | | 0.614766 | | 2 3 | 2 1 | 29 | | -0.295870 | | 3 2 | 1 1 | 13 | | 0.614658 | | 3 2 | 2 1 | 14 | | -0.295818 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036254 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8224 % Double Excitation Contribution (+/-): 0.9383 % / 2.2393 % ||T1||/||T2|| : 5.5200 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 | 28 | | -0.619842 | | 2 3 | 2 1 | 29 | | 0.289783 | | 3 2 | 1 1 | 13 | | 0.620009 | | 3 2 | 2 1 | 14 | | -0.289858 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037079 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5937 % Double Excitation Contribution (+/-): 1.0965 % / 2.3098 % ||T1||/||T2|| : 5.3252 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 | 28 | | 0.307828 | | 2 3 | 2 1 | 29 | | 0.603927 | | 3 2 | 1 1 | 13 | | 0.308225 | | 3 2 | 2 1 | 14 | | 0.604714 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008195 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014139 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010489 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.035285 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009985 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016290 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024615 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.011411 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.011776 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010266 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010722 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008179 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008768 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010795 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011623 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.027272 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011886 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017979 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018326 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011526 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012593 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.009363 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010651 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.019305 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.021605 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.020523 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.022340 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.014773 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.015739 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007929 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.019515 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.020900 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019889 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018617 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.027693 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.031287 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009016 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.013463 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014312 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.020375 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.021644 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011942 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013627 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020743 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | -0.007615 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008635 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.008939 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.011734 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.022166 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020867 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011394 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.011758 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010258 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010714 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008172 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008760 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010780 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011607 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013608 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020716 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008187 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014120 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009354 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010641 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.019279 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.021576 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.020494 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.022309 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.014754 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.015719 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007919 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.022146 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020838 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.035235 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.009970 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016269 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024584 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010476 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | -0.007605 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008624 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.008927 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.011718 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.019490 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.020873 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011867 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018302 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012576 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011925 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.027238 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019869 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018593 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.031242 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009002 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014294 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.021617 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.017956 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.027652 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.013444 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011510 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.020349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.007382 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2610095729055217 Iter. 1: Coupled cluster CCSD energy : -107.2474154484029043 Iter. 2: Coupled cluster CCSD energy : -107.2507049551392129 Iter. 3: Coupled cluster CCSD energy : -107.2527482743886509 Iter. 4: Coupled cluster CCSD energy : -107.2525279799330491 Iter. 5: Coupled cluster CCSD energy : -107.2524235859368673 Iter. 6: Coupled cluster CCSD energy : -107.2524029807598396 Iter. 7: Coupled cluster CCSD energy : -107.2523905116900380 Iter. 8: Coupled cluster CCSD energy : -107.2523819660957116 Iter. 9: Coupled cluster CCSD energy : -107.2523831200604008 Iter. 10: Coupled cluster CCSD energy : -107.2523832218318915 Iter. 11: Coupled cluster CCSD energy : -107.2523834857343559 Iter. 12: Coupled cluster CCSD energy : -107.2523835257893552 Iter. 13: Coupled cluster CCSD energy : -107.2523834728775967 Iter. 14: Coupled cluster CCSD energy : -107.2523834331307597 Iter. 15: Coupled cluster CCSD energy : -107.2523834264274001 CCSD energy converged to within 0.10D-07 is -107.252383426427 Final 2-norm of the CC vector function: 1.59045395D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9731957180 Total RSTAR energy: -107.2610095729 Total CCSD energy: -107.2523834264 +--------------------------------------------+ ! 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: 8890 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 0.2369980651 6.4490454065 2 0.2776485316 7.5552008680 3 0.2927752738 7.9668204626 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.015385361327503 @@ 1 2 -106.974734894852276 @@ 1 3 -106.959608152623986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1664 % Double Excitation Contribution : 4.8336 % ||T1||/||T2|| : 4.4372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.873838 | | 1 1 | 2 2 | 30 | | 0.348211 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.049792 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.059867 | | 1 1 1 1 | 10 1 2 2 | 38 29 | 732 | 0.045113 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.063756 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.056536 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.050030 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.056536 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.050030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.195107 Printed all double excitations greater than 0.043971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1065 % Double Excitation Contribution : 4.8935 % ||T1||/||T2|| : 4.4085 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 | 57 | | 0.584785 | | 2 2 | 2 1 | 58 | | -0.324232 | | 3 3 | 1 1 | 72 | | -0.584785 | | 3 3 | 2 1 | 73 | | 0.324232 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.053993 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.045278 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.053993 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | -0.045278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9489 % Double Excitation Contribution : 5.0511 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.623759 | | 2 2 | 2 1 | 58 | | -0.269370 | | 3 3 | 1 1 | 72 | | 0.623759 | | 3 3 | 2 1 | 73 | | -0.269370 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.053412 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.047601 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.053412 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.047601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044949 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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 0.2330095111 6.3405113317 2 0.2701267817 7.3505236409 3 0.2749610391 7.4820704767 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.019373915305536 @@ 1 2 -106.982256644776911 @@ 1 3 -106.977422387364172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3623 % Double Excitation Contribution (+/-): 0.4731 % / 1.1645 % ||T1||/||T2|| : 7.7500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.868773 | | 1 1 | 2 2 | 30 | | 0.364208 | | 1 1 | 4 2 | 32 | | -0.228887 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.028262 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.031599 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.028263 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.028263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5052 % Double Excitation Contribution (+/-): 0.5254 % / 0.9694 % ||T1||/||T2|| : 8.1179 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 | 57 | | 0.569585 | | 2 2 | 2 1 | 58 | | -0.340711 | | 3 3 | 1 1 | 72 | | 0.569585 | | 3 3 | 2 1 | 73 | | -0.340711 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005102 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006511 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005772 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009278 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005436 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.006482 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.005019 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.004925 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.010540 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.011897 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.006368 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007498 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012651 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014349 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008592 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009571 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009527 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011100 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005737 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006607 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.005038 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.013134 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.015828 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.007773 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.009292 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.005102 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006511 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005772 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009278 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005436 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.006482 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.005019 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.004925 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.010540 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.011897 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006368 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007498 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.012651 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014349 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008592 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009571 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009527 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011100 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005737 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.006607 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.005038 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.013134 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.015828 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.007773 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.009292 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006078 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.019949 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.005367 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013385 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006014 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021609 | | 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.004896 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.009834 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008192 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012057 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.006382 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.015541 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.013410 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.018190 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.015828 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.005518 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008894 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.010113 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013807 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016375 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.013410 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011141 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.011951 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.007767 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006053 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006273 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007658 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008964 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.018190 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.015828 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.011951 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.007767 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009754 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.005518 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008894 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010113 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006053 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006273 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013807 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016375 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007658 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008964 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006078 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.019949 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.005367 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013385 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006014 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021609 | | 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | 0.004896 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009834 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008192 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012057 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.006382 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006835 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007390 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007390 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006835 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007390 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.004890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4287 % Double Excitation Contribution (+/-): 0.3732 % / 1.1982 % ||T1||/||T2|| : 7.9146 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 | 57 | | 0.586159 | | 2 2 | 2 1 | 58 | | -0.335562 | | 3 3 | 1 1 | 72 | | -0.586159 | | 3 3 | 2 1 | 73 | | 0.335562 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005074 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006907 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005048 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005795 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009684 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005504 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.005028 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.010451 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.012414 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.005878 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007577 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012609 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014965 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008033 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009686 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009590 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011540 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005407 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006638 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.005227 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.013322 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.016373 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.007434 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.009238 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.005074 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006907 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005048 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005795 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009684 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005504 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.005028 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.010451 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012414 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.005878 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007577 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012609 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.014965 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008033 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009686 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.009590 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.011540 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | 0.005407 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | -0.006638 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.005227 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.013322 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.016373 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007434 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.009238 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006534 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.021036 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.005630 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013895 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006258 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022365 | | 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.005037 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.010098 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008208 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011982 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.005770 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.018352 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.015735 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.014423 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.021637 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.006606 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008721 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.011118 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013968 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017296 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.015735 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.012716 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.006897 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.013666 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.005439 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.005410 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007116 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007240 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009256 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.014423 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.021637 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.006897 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.013666 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010578 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.006606 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.005439 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.008721 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.011118 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005410 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007116 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013968 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017296 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007240 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009256 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.006534 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.021036 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.005630 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013895 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.006258 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022365 | | 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | -0.005037 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.010098 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008208 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011982 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005770 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007050 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007611 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007507 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007050 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007507 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.005014 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.2190718773 5.9612490225 2 0.2958379522 8.0501601801 3 0.3001465548 8.1674032215 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.033311549139356 @@ 2 2 -106.956545474267799 @@ 2 3 -106.952236871644686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9913 % Double Excitation Contribution : 5.0087 % ||T1||/||T2|| : 4.3549 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 | 31 | | 0.872571 | | 1 2 | 2 1 | 32 | | 0.349374 | | 1 2 | 4 1 | 34 | | -0.206138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.071838 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066444 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.056790 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.046949 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.050280 | | 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | -0.049070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194927 Printed all double excitations greater than 0.044760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1605 % Double Excitation Contribution : 4.8395 % ||T1||/||T2|| : 4.4343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.818421 | | 2 1 | 2 2 | 17 | | -0.470932 | | 2 1 | 3 2 | 18 | | -0.206183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.055043 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.047831 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.053195 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.047296 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.053056 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.059075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195100 Printed all double excitations greater than 0.043998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1497 % Double Excitation Contribution : 4.8503 % ||T1||/||T2|| : 4.4291 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 | 31 | | -0.297353 | | 1 2 | 2 1 | 32 | | 0.735363 | | 1 2 | 3 1 | 33 | | -0.478168 | | 1 2 | 6 1 | 36 | | -0.203421 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.061775 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058803 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.047293 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.044881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195089 Printed all double excitations greater than 0.044047 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.2167478517 5.8980090689 2 0.2933643269 7.9828494137 3 0.2960103904 8.0548524633 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.035635574742003 @@ 2 2 -106.959019099492281 @@ 2 3 -106.956373036027330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3388 % Double Excitation Contribution (+/-): 0.4255 % / 1.2357 % ||T1||/||T2|| : 7.6940 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 | 31 | | 0.873195 | | 1 2 | 2 1 | 32 | | 0.373190 | | 1 2 | 4 1 | 34 | | -0.228759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.035214 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.033110 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.028569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4083 % Double Excitation Contribution (+/-): 0.4130 % / 1.1787 % ||T1||/||T2|| : 7.8630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.793906 | | 2 1 | 2 2 | 17 | | -0.476541 | | 2 1 | 3 2 | 18 | | -0.218708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025859 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025911 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.025417 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.028719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4022 % Double Excitation Contribution (+/-): 0.4041 % / 1.1938 % ||T1||/||T2|| : 7.8476 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 | 31 | | -0.319284 | | 1 2 | 2 1 | 32 | | 0.700483 | | 1 2 | 3 1 | 33 | | -0.474481 | | 1 2 | 6 1 | 36 | | -0.229745 | | 2 1 | 1 2 | 16 | | -0.199517 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.027406 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.2190718773 5.9612490225 2 0.2958379522 8.0501601801 3 0.3001465548 8.1674032215 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.033311549139356 @@ 3 2 -106.956545474267799 @@ 3 3 -106.952236871644672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9913 % Double Excitation Contribution : 5.0087 % ||T1||/||T2|| : 4.3549 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 | 37 | | 0.872571 | | 1 3 | 2 1 | 38 | | 0.349374 | | 1 3 | 4 1 | 40 | | -0.206138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | -0.049070 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.056790 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.050280 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.071838 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.046949 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194927 Printed all double excitations greater than 0.044760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1605 % Double Excitation Contribution : 4.8395 % ||T1||/||T2|| : 4.4343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.818421 | | 3 1 | 2 2 | 17 | | -0.470932 | | 3 1 | 3 2 | 18 | | -0.206183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.053195 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.047296 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.055043 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.047831 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.053056 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.059075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195100 Printed all double excitations greater than 0.043998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1497 % Double Excitation Contribution : 4.8503 % ||T1||/||T2|| : 4.4291 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 | 37 | | -0.297353 | | 1 3 | 2 1 | 38 | | 0.735363 | | 1 3 | 3 1 | 39 | | -0.478168 | | 1 3 | 6 1 | 42 | | -0.203421 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.047293 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.044881 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.061775 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195089 Printed all double excitations greater than 0.044047 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.2167478517 5.8980090689 2 0.2933643269 7.9828494137 3 0.2960103904 8.0548524633 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.035635574742003 @@ 3 2 -106.959019099492281 @@ 3 3 -106.956373036027330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3388 % Double Excitation Contribution (+/-): 0.4255 % / 1.2357 % ||T1||/||T2|| : 7.6940 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 | 37 | | 0.873195 | | 1 3 | 2 1 | 38 | | 0.373190 | | 1 3 | 4 1 | 40 | | -0.228759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.028569 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.035214 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.033110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4083 % Double Excitation Contribution (+/-): 0.4130 % / 1.1787 % ||T1||/||T2|| : 7.8630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.793906 | | 3 1 | 2 2 | 17 | | -0.476541 | | 3 1 | 3 2 | 18 | | -0.218708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025911 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025859 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.025417 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.028719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4022 % Double Excitation Contribution (+/-): 0.4041 % / 1.1938 % ||T1||/||T2|| : 7.8476 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 | 37 | | -0.319284 | | 1 3 | 2 1 | 38 | | 0.700483 | | 1 3 | 3 1 | 39 | | -0.474481 | | 1 3 | 6 1 | 42 | | -0.229745 | | 3 1 | 1 2 | 16 | | -0.199517 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.027406 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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 0.2776482141 7.5551922303 2 0.2788782520 7.5886632623 3 0.3599097154 9.7936415476 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.974735212283960 @@ 4 2 -106.973505174452725 @@ 4 3 -106.892473710994139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9256 % Double Excitation Contribution : 5.0744 % ||T1||/||T2|| : 4.3251 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 | 28 | | 0.584228 | | 2 3 | 2 1 | 29 | | -0.323913 | | 3 2 | 1 1 | 13 | | 0.584228 | | 3 2 | 2 1 | 14 | | -0.323913 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.048285 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.048285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1527 % Double Excitation Contribution : 4.8473 % ||T1||/||T2|| : 4.4306 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 | 28 | | -0.586198 | | 2 3 | 2 1 | 29 | | 0.322830 | | 3 2 | 1 1 | 13 | | 0.586202 | | 3 2 | 2 1 | 14 | | -0.322833 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.044758 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.047452 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.047451 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.044758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1011 % Double Excitation Contribution : 4.8989 % ||T1||/||T2|| : 4.4060 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 | 28 | | 0.352792 | | 2 3 | 2 1 | 29 | | 0.570462 | | 3 2 | 1 1 | 13 | | 0.352931 | | 3 2 | 2 1 | 14 | | 0.570690 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.046588 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.046569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195040 Printed all double excitations greater than 0.044267 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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 0.2749611301 7.4820729549 2 0.2785064895 7.5785470918 3 0.3591823478 9.7738488669 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.977422296293540 @@ 4 2 -106.973876936887294 @@ 4 3 -106.893201078647095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4287 % Double Excitation Contribution (+/-): 0.3732 % / 1.1981 % ||T1||/||T2|| : 7.9147 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 | 28 | | 0.586182 | | 2 3 | 2 1 | 29 | | -0.335501 | | 3 2 | 1 1 | 13 | | 0.586186 | | 3 2 | 2 1 | 14 | | -0.335501 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007050 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007050 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007507 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007611 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007611 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007507 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.005030 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014129 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006254 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022457 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008162 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013132 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008502 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012118 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005863 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005790 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.010452 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.012413 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012611 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.014967 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009591 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011541 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005227 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.013324 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.016373 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009976 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014425 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019077 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.005423 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008722 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010885 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013970 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017207 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.005877 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007576 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008031 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009683 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005406 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006636 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007432 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009234 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005760 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006893 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010623 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005409 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006817 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007238 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009111 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.005075 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006908 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005049 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005797 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009685 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005075 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006908 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.005049 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005797 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009685 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010195 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.012289 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023600 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.006815 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005502 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.005231 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.006954 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.005030 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.010452 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.012413 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012611 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014966 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009591 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011541 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.005227 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.013324 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.016373 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.012289 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023600 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.006815 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014129 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006254 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022456 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.005877 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007576 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008032 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009683 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.005406 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006636 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005231 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.006954 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013132 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008502 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012118 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005863 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005790 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008162 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005502 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007432 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009234 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009976 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.019077 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.005423 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010885 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017207 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010195 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005760 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010623 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006817 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009111 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014425 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006893 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008722 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005409 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013970 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.005014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3596 % Double Excitation Contribution (+/-): 0.3837 % / 1.2566 % ||T1||/||T2|| : 7.7436 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 | 28 | | -0.595337 | | 2 3 | 2 1 | 29 | | 0.328541 | | 3 2 | 1 1 | 13 | | 0.595327 | | 3 2 | 2 1 | 14 | | -0.328535 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007183 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007183 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007658 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007658 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007658 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007658 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014444 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006383 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022877 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008438 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013450 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008446 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011934 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.006381 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005343 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.010577 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.012564 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012739 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015130 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009700 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011681 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005282 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.013488 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.016582 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010277 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015092 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019507 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.005524 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009071 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.011011 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014414 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017393 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.005721 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007393 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007822 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009440 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005253 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006457 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007226 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008986 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005876 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007072 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010572 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005572 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006663 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007262 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008815 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.005153 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007021 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005132 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005875 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009823 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005153 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007021 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.005132 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005875 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009823 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012106 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013457 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024480 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.007137 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005373 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007189 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007935 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010578 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.012564 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012739 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.015131 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009700 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.011681 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.005282 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.013488 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.016582 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.013457 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024481 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.007137 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014445 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.006383 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.022878 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.005721 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.007393 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007823 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009441 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.005253 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.006457 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007189 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.007935 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013450 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008446 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011934 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.006381 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005343 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.008438 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005373 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.007226 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008986 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010277 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019507 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.005524 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011012 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017394 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.012107 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.005876 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010572 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006663 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008815 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015092 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007072 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.009071 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005572 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.014415 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.005123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3375 % Double Excitation Contribution (+/-): 0.4259 % / 1.2366 % ||T1||/||T2|| : 7.6909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.370791 | | 2 3 | 2 1 | 29 | | 0.570912 | | 3 2 | 1 1 | 13 | | 0.370583 | | 3 2 | 2 1 | 14 | | 0.570577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006867 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006871 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007328 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007396 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007401 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007332 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008622 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014976 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.022928 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.006667 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013929 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006048 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021671 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005281 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006593 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007346 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007187 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008381 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006131 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007291 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008682 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010590 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013152 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.007321 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011597 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.012421 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005259 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006406 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009682 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011658 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.009978 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.012217 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.012418 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.015070 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009329 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.011308 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005499 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.013027 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.016089 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009863 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009072 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.014548 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.018523 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.005415 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008632 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010862 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013373 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016574 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006225 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006222 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006458 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.008704 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015388 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.006700 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.005681 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.009498 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.011417 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011432 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006597 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007351 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007192 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008386 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006135 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007296 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008687 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010596 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.008708 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015397 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008627 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014985 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.009984 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.012224 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.012425 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.015079 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009335 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.011315 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005502 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.011422 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.011441 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.022942 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.006671 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013937 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006052 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021684 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005283 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.006704 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.005685 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.009503 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.013035 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.016099 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.007325 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012428 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006410 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011664 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006462 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013160 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009869 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009078 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.018534 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.005419 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010868 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016584 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011604 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.014557 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005262 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008637 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009687 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.005158 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2523834264274001 Iter. 1: Coupled cluster CC3 energy : -107.2621022076648813 Iter. 2: Coupled cluster CC3 energy : -107.2614011280053745 Iter. 3: Coupled cluster CC3 energy : -107.2615333417617478 Iter. 4: Coupled cluster CC3 energy : -107.2616260572806510 Iter. 5: Coupled cluster CC3 energy : -107.2616432550471899 Iter. 6: Coupled cluster CC3 energy : -107.2616334333768719 Iter. 7: Coupled cluster CC3 energy : -107.2616338713621502 Iter. 8: Coupled cluster CC3 energy : -107.2616350896203556 Iter. 9: Coupled cluster CC3 energy : -107.2616347946772493 Iter. 10: Coupled cluster CC3 energy : -107.2616349066859414 Iter. 11: Coupled cluster CC3 energy : -107.2616349330956638 Iter. 12: Coupled cluster CC3 energy : -107.2616348987689605 Iter. 13: Coupled cluster CC3 energy : -107.2616348994639139 CC3 energy converged to within 0.10D-07 is -107.261634899464 Final 2-norm of the CC vector function: 1.94443943D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9731957180 Total RSTAR energy: -107.2523834264 Total CC3 energy: -107.2616348995 +--------------------------------------------+ ! 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: 8890 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= 0.292775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2318628037 6.3093078361 2 0.2755351491 7.4976928067 3 0.2862544870 7.7893808275 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.029772095740597 @@ 1 2 -106.986099750320804 @@ 1 3 -106.975380412466265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0872 % Double Excitation Contribution : 9.9128 % ||T1||/||T2|| : 3.0146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.852397 | | 1 1 | 2 2 | 30 | | 0.333516 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.083519 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.084098 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.068283 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064497 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.100174 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064497 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.100174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.189829 Printed all double excitations greater than 0.062969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0774 % Double Excitation Contribution : 8.9226 % ||T1||/||T2|| : 3.1949 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 | 57 | | 0.570579 | | 2 2 | 2 1 | 58 | | -0.320812 | | 3 3 | 1 1 | 72 | | -0.570579 | | 3 3 | 2 1 | 73 | | 0.320812 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065407 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.080181 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065407 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.080181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1930 % Double Excitation Contribution : 10.8070 % ||T1||/||T2|| : 2.8728 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 | 57 | | 0.596731 | | 2 2 | 2 1 | 58 | | -0.279222 | | 3 3 | 1 1 | 72 | | 0.596731 | | 3 3 | 2 1 | 73 | | -0.279222 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067039 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.081720 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.081065 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.072512 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.072512 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067039 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.081720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.188884 Printed all double excitations greater than 0.065748 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= 0.286254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231890 6.310039 2 0.275549 7.498075 3 0.286293 7.790434 Converged root to diff. -0.000039 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.975341723465050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1218 % Double Excitation Contribution : 9.8782 % ||T1||/||T2|| : 3.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.852577 | | 1 1 | 2 2 | 30 | | 0.333544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.083325 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.083989 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.068285 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064287 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.099935 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064287 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.099935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.189865 Printed all double excitations greater than 0.062859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0998 % Double Excitation Contribution : 8.9002 % ||T1||/||T2|| : 3.1993 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 | 57 | | 0.570646 | | 2 2 | 2 1 | 58 | | -0.320866 | | 3 3 | 1 1 | 72 | | -0.570646 | | 3 3 | 2 1 | 73 | | 0.320866 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065262 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.080057 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065262 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.080057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.190892 Printed all double excitations greater than 0.059667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2322 % Double Excitation Contribution : 10.7678 % ||T1||/||T2|| : 2.8787 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 | 57 | | 0.596861 | | 2 2 | 2 1 | 58 | | -0.279275 | | 3 3 | 1 1 | 72 | | 0.596861 | | 3 3 | 2 1 | 73 | | -0.279275 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.066865 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.081571 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.080769 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.072339 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.072339 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.066865 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.081571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.188926 Printed all double excitations greater than 0.065629 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= 0.275549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231940 6.311401 2 0.275572 7.498684 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.986063322841261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1770 % Double Excitation Contribution : 9.8230 % ||T1||/||T2|| : 3.0299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.852854 | | 1 1 | 2 2 | 30 | | 0.333630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.083013 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.083817 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.068291 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063948 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.099544 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063948 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.099544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.189923 Printed all double excitations greater than 0.062683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1362 % Double Excitation Contribution : 8.8638 % ||T1||/||T2|| : 3.2065 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 | 57 | | 0.570768 | | 2 2 | 2 1 | 58 | | -0.320927 | | 3 3 | 1 1 | 72 | | -0.570768 | | 3 3 | 2 1 | 73 | | 0.320927 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065026 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.079855 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065026 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.079855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.190931 Printed all double excitations greater than 0.059544 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232143 6.316923 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232143 6.316919 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 -107.029492390423343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3898 % Double Excitation Contribution : 9.6102 % ||T1||/||T2|| : 3.0669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.853686 | | 1 1 | 2 2 | 30 | | 0.334393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.081798 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.083136 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.068300 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062600 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.097994 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062600 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.097994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.190147 Printed all double excitations greater than 0.062001 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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= 0.274961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2293414221 6.2406975524 2 0.2698323809 7.3425125877 3 0.2738094376 7.4507338081 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.032293477349711 @@ 1 2 -106.991802518611408 @@ 1 3 -106.987825461816897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2608 % Double Excitation Contribution (+/-): 1.3433 % / 2.3959 % ||T1||/||T2|| : 5.0739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.866346 | | 1 1 | 2 2 | 30 | | 0.353577 | | 1 1 | 4 2 | 32 | | -0.219895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.040375 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.046184 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.050418 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.046184 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.050418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196225 Printed all double excitations greater than 0.038674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0168 % Double Excitation Contribution (+/-): 1.2989 % / 1.6843 % ||T1||/||T2|| : 5.7028 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 | 57 | | 0.568624 | | 2 2 | 2 1 | 58 | | -0.339856 | | 3 3 | 1 1 | 72 | | 0.568624 | | 3 3 | 2 1 | 73 | | -0.339856 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.034933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8680 % Double Excitation Contribution (+/-): 0.7985 % / 2.3335 % ||T1||/||T2|| : 5.5614 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 | 57 | | 0.581616 | | 2 2 | 2 1 | 58 | | -0.334743 | | 3 3 | 1 1 | 72 | | -0.581616 | | 3 3 | 2 1 | 73 | | 0.334743 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.037632 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.036185 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.036185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035395 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= 0.273809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229328 6.240328 2 0.269821 7.342197 3 0.273798 7.450417 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.987837101108312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2608 % Double Excitation Contribution (+/-): 1.3433 % / 2.3959 % ||T1||/||T2|| : 5.0739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.866346 | | 1 1 | 2 2 | 30 | | 0.353577 | | 1 1 | 4 2 | 32 | | -0.219895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.040375 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.046184 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.050418 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.046184 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.050418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196225 Printed all double excitations greater than 0.038674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0168 % Double Excitation Contribution (+/-): 1.2989 % / 1.6843 % ||T1||/||T2|| : 5.7028 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 | 57 | | 0.568625 | | 2 2 | 2 1 | 58 | | -0.339856 | | 3 3 | 1 1 | 72 | | 0.568625 | | 3 3 | 2 1 | 73 | | -0.339856 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.034933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8680 % Double Excitation Contribution (+/-): 0.7985 % / 2.3335 % ||T1||/||T2|| : 5.5614 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 | 57 | | 0.581616 | | 2 2 | 2 1 | 58 | | -0.334743 | | 3 3 | 1 1 | 72 | | -0.581616 | | 3 3 | 2 1 | 73 | | 0.334743 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.037632 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.036185 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.036185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035395 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= 0.269821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229371 6.241500 2 0.269843 7.342789 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.991792347795169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2722 % Double Excitation Contribution (+/-): 1.3386 % / 2.3893 % ||T1||/||T2|| : 5.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.866409 | | 1 1 | 2 2 | 30 | | 0.353569 | | 1 1 | 4 2 | 32 | | -0.219904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.040325 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.046095 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.050325 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.046095 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.050325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0236 % Double Excitation Contribution (+/-): 1.2953 % / 1.6811 % ||T1||/||T2|| : 5.7094 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 | 57 | | 0.568658 | | 2 2 | 2 1 | 58 | | -0.339852 | | 3 3 | 1 1 | 72 | | 0.568658 | | 3 3 | 2 1 | 73 | | -0.339852 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.034849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034505 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229505 6.245139 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229491 6.244780 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.032143464264252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3606 % Double Excitation Contribution (+/-): 1.2974 % / 2.3420 % ||T1||/||T2|| : 5.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.866659 | | 1 1 | 2 2 | 30 | | 0.353888 | | 1 1 | 4 2 | 32 | | -0.220287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.040016 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.045315 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.049596 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.045315 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.049596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038154 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.300147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2149768502 5.8498176659 2 0.2928419737 7.9686354588 3 0.2984218770 8.1204723512 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.046658049306473 @@ 2 2 -106.968792925776356 @@ 2 3 -106.963213022482066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9724 % Double Excitation Contribution : 10.0276 % ||T1||/||T2|| : 2.9954 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 | 31 | | 0.849574 | | 1 2 | 2 1 | 32 | | 0.336652 | | 1 2 | 4 1 | 34 | | -0.200293 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070488 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.111890 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072069 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065181 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.099706 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.069919 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.071253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.189708 Printed all double excitations greater than 0.063333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7923 % Double Excitation Contribution : 9.2077 % ||T1||/||T2|| : 3.1401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.798315 | | 2 1 | 2 2 | 17 | | -0.465340 | | 2 1 | 3 2 | 18 | | -0.197722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.091836 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090446 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.068258 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.072813 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.063354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8275 % Double Excitation Contribution : 9.1725 % ||T1||/||T2|| : 3.1468 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 | 31 | | -0.281143 | | 1 2 | 2 1 | 32 | | 0.721301 | | 1 2 | 3 1 | 33 | | -0.468162 | | 1 2 | 6 1 | 36 | | -0.197071 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092710 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064070 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.190607 Printed all double excitations greater than 0.060572 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= 0.298422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214986 5.850078 2 0.292850 7.968846 3 0.298428 8.120627 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.963207348727295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9808 % Double Excitation Contribution : 10.0192 % ||T1||/||T2|| : 2.9968 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 | 31 | | 0.849609 | | 1 2 | 2 1 | 32 | | 0.336685 | | 1 2 | 4 1 | 34 | | -0.200289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070439 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.111832 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072065 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065137 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.099650 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.069876 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.071224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189716 Printed all double excitations greater than 0.063306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7991 % Double Excitation Contribution : 9.2009 % ||T1||/||T2|| : 3.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.798355 | | 2 1 | 2 2 | 17 | | -0.465346 | | 2 1 | 3 2 | 18 | | -0.197709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.091790 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090399 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.068225 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.072789 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.063349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.190577 Printed all double excitations greater than 0.060666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8344 % Double Excitation Contribution : 9.1656 % ||T1||/||T2|| : 3.1481 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 | 31 | | -0.281185 | | 1 2 | 2 1 | 32 | | 0.721330 | | 1 2 | 3 1 | 33 | | -0.468164 | | 1 2 | 6 1 | 36 | | -0.197061 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092668 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064065 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.190614 Printed all double excitations greater than 0.060549 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= 0.292850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215005 5.850585 2 0.292862 7.969191 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.968772494167965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0080 % Double Excitation Contribution : 9.9920 % ||T1||/||T2|| : 3.0013 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 | 31 | | 0.849739 | | 1 2 | 2 1 | 32 | | 0.336738 | | 1 2 | 4 1 | 34 | | -0.200304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070293 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.111654 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072070 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064954 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.099443 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.069713 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.071130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189745 Printed all double excitations greater than 0.063220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8212 % Double Excitation Contribution : 9.1788 % ||T1||/||T2|| : 3.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.798475 | | 2 1 | 2 2 | 17 | | -0.465373 | | 2 1 | 3 2 | 18 | | -0.197715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.091627 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090231 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.068110 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.072721 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.063355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.190600 Printed all double excitations greater than 0.060593 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215287 5.858265 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215287 5.858256 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.046347960508939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3595 % Double Excitation Contribution : 9.6405 % ||T1||/||T2|| : 3.0615 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 | 31 | | 0.851291 | | 1 2 | 2 1 | 32 | | 0.337672 | | 1 2 | 4 1 | 34 | | -0.200881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068372 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.109350 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072010 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062631 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.096798 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.067641 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.069900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.190115 Printed all double excitations greater than 0.062098 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.296010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2136096171 5.8126133617 2 0.2912667267 7.9257708083 3 0.2949194123 8.0251654378 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.048025282371128 @@ 2 2 -106.970368172745282 @@ 2 3 -106.966715487209740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3313 % Double Excitation Contribution (+/-): 1.0873 % / 2.5814 % ||T1||/||T2|| : 5.1243 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 | 31 | | 0.868568 | | 1 2 | 2 1 | 32 | | 0.361342 | | 1 2 | 4 1 | 34 | | -0.221212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.056312 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.046471 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.050879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6722 % Double Excitation Contribution (+/-): 1.0024 % / 2.3253 % ||T1||/||T2|| : 5.3898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.803651 | | 2 1 | 2 2 | 17 | | -0.482356 | | 2 1 | 3 2 | 18 | | -0.213806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.037362 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045224 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.041470 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6876 % Double Excitation Contribution (+/-): 0.9826 % / 2.3298 % ||T1||/||T2|| : 5.4028 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 | 31 | | -0.306760 | | 1 2 | 2 1 | 32 | | 0.710849 | | 1 2 | 3 1 | 33 | | -0.476320 | | 1 2 | 4 1 | 34 | | -0.204074 | | 1 2 | 6 1 | 36 | | -0.227212 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043065 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036400 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= 0.294919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213597 5.812265 2 0.291255 7.925458 3 0.294908 8.024843 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.966727328753592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3313 % Double Excitation Contribution (+/-): 1.0873 % / 2.5814 % ||T1||/||T2|| : 5.1242 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 | 31 | | 0.868571 | | 1 2 | 2 1 | 32 | | 0.361337 | | 1 2 | 4 1 | 34 | | -0.221210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.056312 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.046471 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.050879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6722 % Double Excitation Contribution (+/-): 1.0024 % / 2.3253 % ||T1||/||T2|| : 5.3898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.803649 | | 2 1 | 2 2 | 17 | | -0.482356 | | 2 1 | 3 2 | 18 | | -0.213805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.037362 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045224 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.041470 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6876 % Double Excitation Contribution (+/-): 0.9826 % / 2.3298 % ||T1||/||T2|| : 5.4028 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 | 31 | | -0.306751 | | 1 2 | 2 1 | 32 | | 0.710852 | | 1 2 | 3 1 | 33 | | -0.476318 | | 1 2 | 4 1 | 34 | | -0.204076 | | 1 2 | 6 1 | 36 | | -0.227213 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043065 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036400 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= 0.291255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213637 5.813368 2 0.291283 7.926216 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.970351829522969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3411 % Double Excitation Contribution (+/-): 1.0841 % / 2.5748 % ||T1||/||T2|| : 5.1314 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 | 31 | | 0.868623 | | 1 2 | 2 1 | 32 | | 0.361353 | | 1 2 | 4 1 | 34 | | -0.221194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.056231 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.046387 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.050795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6800 % Double Excitation Contribution (+/-): 0.9998 % / 2.3203 % ||T1||/||T2|| : 5.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.803701 | | 2 1 | 2 2 | 17 | | -0.482363 | | 2 1 | 3 2 | 18 | | -0.213782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.037298 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045157 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.041401 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196652 Printed all double excitations greater than 0.036442 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213859 5.819406 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213862 5.819473 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.047773213056729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4935 % Double Excitation Contribution (+/-): 1.0303 % / 2.4762 % ||T1||/||T2|| : 5.2458 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 | 31 | | 0.869024 | | 1 2 | 2 1 | 32 | | 0.362081 | | 1 2 | 4 1 | 34 | | -0.221808 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.054984 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.044896 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.049403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037451 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.300147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2149768502 5.8498176659 2 0.2928419737 7.9686354588 3 0.2984218770 8.1204723512 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.046658049306458 @@ 3 2 -106.968792925776356 @@ 3 3 -106.963213022482051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9724 % Double Excitation Contribution : 10.0276 % ||T1||/||T2|| : 2.9954 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 | 37 | | 0.849574 | | 1 3 | 2 1 | 38 | | 0.336652 | | 1 3 | 4 1 | 40 | | -0.200293 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065181 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.099706 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070488 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.111890 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.069919 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.071253 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.189708 Printed all double excitations greater than 0.063333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7923 % Double Excitation Contribution : 9.2077 % ||T1||/||T2|| : 3.1401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.798315 | | 3 1 | 2 2 | 17 | | -0.465340 | | 3 1 | 3 2 | 18 | | -0.197722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090446 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.091836 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.068258 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.072813 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.063354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8275 % Double Excitation Contribution : 9.1725 % ||T1||/||T2|| : 3.1468 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 | 37 | | -0.281143 | | 1 3 | 2 1 | 38 | | 0.721301 | | 1 3 | 3 1 | 39 | | -0.468162 | | 1 3 | 6 1 | 42 | | -0.197071 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079501 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092710 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.190607 Printed all double excitations greater than 0.060572 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= 0.298422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214986 5.850078 2 0.292850 7.968846 3 0.298428 8.120627 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.963207348727281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9808 % Double Excitation Contribution : 10.0192 % ||T1||/||T2|| : 2.9968 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 | 37 | | 0.849609 | | 1 3 | 2 1 | 38 | | 0.336685 | | 1 3 | 4 1 | 40 | | -0.200289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065137 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.099650 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070439 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.111832 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.069876 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.071224 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189716 Printed all double excitations greater than 0.063306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7991 % Double Excitation Contribution : 9.2009 % ||T1||/||T2|| : 3.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.798355 | | 3 1 | 2 2 | 17 | | -0.465346 | | 3 1 | 3 2 | 18 | | -0.197709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090399 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.091790 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.068225 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.072789 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.063349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.190577 Printed all double excitations greater than 0.060666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8344 % Double Excitation Contribution : 9.1656 % ||T1||/||T2|| : 3.1481 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 | 37 | | -0.281185 | | 1 3 | 2 1 | 38 | | 0.721330 | | 1 3 | 3 1 | 39 | | -0.468164 | | 1 3 | 6 1 | 42 | | -0.197061 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079460 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092668 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.190614 Printed all double excitations greater than 0.060549 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= 0.292850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215005 5.850585 2 0.292862 7.969191 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.968772494167965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0080 % Double Excitation Contribution : 9.9920 % ||T1||/||T2|| : 3.0013 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 | 37 | | 0.849739 | | 1 3 | 2 1 | 38 | | 0.336738 | | 1 3 | 4 1 | 40 | | -0.200304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064954 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.099443 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070293 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.111654 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.069713 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.071130 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.189745 Printed all double excitations greater than 0.063220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8212 % Double Excitation Contribution : 9.1788 % ||T1||/||T2|| : 3.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.798475 | | 3 1 | 2 2 | 17 | | -0.465373 | | 3 1 | 3 2 | 18 | | -0.197715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090231 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.091627 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.068110 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.072721 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.063355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.190600 Printed all double excitations greater than 0.060593 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215287 5.858265 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215287 5.858256 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.046347960508925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3595 % Double Excitation Contribution : 9.6405 % ||T1||/||T2|| : 3.0615 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 | 37 | | 0.851291 | | 1 3 | 2 1 | 38 | | 0.337672 | | 1 3 | 4 1 | 40 | | -0.200881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062631 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.096798 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068372 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.109350 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.067641 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.069900 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.190115 Printed all double excitations greater than 0.062098 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.296010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2136096171 5.8126133617 2 0.2912667267 7.9257708083 3 0.2949194123 8.0251654378 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.048025282371114 @@ 3 2 -106.970368172745282 @@ 3 3 -106.966715487209726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3313 % Double Excitation Contribution (+/-): 1.0873 % / 2.5814 % ||T1||/||T2|| : 5.1243 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 | 37 | | 0.868568 | | 1 3 | 2 1 | 38 | | 0.361342 | | 1 3 | 4 1 | 40 | | -0.221212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.050879 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.056312 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.046471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6722 % Double Excitation Contribution (+/-): 1.0024 % / 2.3253 % ||T1||/||T2|| : 5.3898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.803651 | | 3 1 | 2 2 | 17 | | -0.482356 | | 3 1 | 3 2 | 18 | | -0.213806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045395 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.037362 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045224 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.041470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6876 % Double Excitation Contribution (+/-): 0.9826 % / 2.3298 % ||T1||/||T2|| : 5.4028 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 | 37 | | -0.306760 | | 1 3 | 2 1 | 38 | | 0.710849 | | 1 3 | 3 1 | 39 | | -0.476320 | | 1 3 | 4 1 | 40 | | -0.204074 | | 1 3 | 6 1 | 42 | | -0.227212 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039312 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036400 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= 0.294919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213597 5.812265 2 0.291255 7.925458 3 0.294908 8.024843 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.966727328753578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3313 % Double Excitation Contribution (+/-): 1.0873 % / 2.5814 % ||T1||/||T2|| : 5.1242 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 | 37 | | 0.868571 | | 1 3 | 2 1 | 38 | | 0.361337 | | 1 3 | 4 1 | 40 | | -0.221210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.050879 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.056312 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.046471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6722 % Double Excitation Contribution (+/-): 1.0024 % / 2.3253 % ||T1||/||T2|| : 5.3898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.803649 | | 3 1 | 2 2 | 17 | | -0.482356 | | 3 1 | 3 2 | 18 | | -0.213805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045395 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.037362 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045224 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.041470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6876 % Double Excitation Contribution (+/-): 0.9826 % / 2.3298 % ||T1||/||T2|| : 5.4028 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 | 37 | | -0.306751 | | 1 3 | 2 1 | 38 | | 0.710852 | | 1 3 | 3 1 | 39 | | -0.476318 | | 1 3 | 4 1 | 40 | | -0.204076 | | 1 3 | 6 1 | 42 | | -0.227213 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039312 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036400 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= 0.291255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213637 5.813368 2 0.291283 7.926216 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.970351829522969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3411 % Double Excitation Contribution (+/-): 1.0841 % / 2.5748 % ||T1||/||T2|| : 5.1314 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 | 37 | | 0.868623 | | 1 3 | 2 1 | 38 | | 0.361353 | | 1 3 | 4 1 | 40 | | -0.221194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.050795 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.056231 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.046387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6800 % Double Excitation Contribution (+/-): 0.9998 % / 2.3203 % ||T1||/||T2|| : 5.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.803701 | | 3 1 | 2 2 | 17 | | -0.482363 | | 3 1 | 3 2 | 18 | | -0.213782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.045326 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.037298 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.045157 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.041401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196652 Printed all double excitations greater than 0.036442 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213859 5.819406 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213862 5.819473 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.047773213056715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4935 % Double Excitation Contribution (+/-): 1.0303 % / 2.4762 % ||T1||/||T2|| : 5.2458 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 | 37 | | 0.869024 | | 1 3 | 2 1 | 38 | | 0.362081 | | 1 3 | 4 1 | 40 | | -0.221808 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.049403 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.054984 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.044896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037451 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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= 0.359910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2753757235 7.4933546141 2 0.2767242163 7.5300489709 3 0.3571845880 9.7194870585 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.986259175968698 @@ 4 2 -106.984910683128405 @@ 4 3 -106.904450311444080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3632 % Double Excitation Contribution : 9.6368 % ||T1||/||T2|| : 3.0622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.568254 | | 2 3 | 2 1 | 29 | | -0.319732 | | 3 2 | 1 1 | 13 | | 0.568254 | | 3 2 | 2 1 | 14 | | -0.319731 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.066375 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.073479 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.073479 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.066375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.190119 Printed all double excitations greater than 0.062086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5388 % Double Excitation Contribution : 9.4612 % ||T1||/||T2|| : 3.0935 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 | 28 | | -0.570466 | | 2 3 | 2 1 | 29 | | 0.318206 | | 3 2 | 1 1 | 13 | | 0.570466 | | 3 2 | 2 1 | 14 | | -0.318206 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.066620 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.073154 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073154 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.066620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.190304 Printed all double excitations greater than 0.061518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4194 % Double Excitation Contribution : 9.5806 % ||T1||/||T2|| : 3.0721 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 | 28 | | 0.344777 | | 2 3 | 2 1 | 29 | | 0.555345 | | 3 2 | 1 1 | 13 | | 0.344911 | | 3 2 | 2 1 | 14 | | 0.555564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.070303 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.063030 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.070275 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.063005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.190178 Printed all double excitations greater than 0.061905 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= 0.357185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275387 7.493660 2 0.276736 7.530376 3 0.357198 9.719839 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.904437381989922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3743 % Double Excitation Contribution : 9.6257 % ||T1||/||T2|| : 3.0641 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 | 28 | | 0.568292 | | 2 3 | 2 1 | 29 | | -0.319758 | | 3 2 | 1 1 | 13 | | 0.568292 | | 3 2 | 2 1 | 14 | | -0.319758 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.066321 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.073427 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.073427 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.066321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.190131 Printed all double excitations greater than 0.062051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5504 % Double Excitation Contribution : 9.4496 % ||T1||/||T2|| : 3.0956 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 | 28 | | -0.570518 | | 2 3 | 2 1 | 29 | | 0.318208 | | 3 2 | 1 1 | 13 | | 0.570518 | | 3 2 | 2 1 | 14 | | -0.318208 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.066566 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.073102 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073102 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.066566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.190316 Printed all double excitations greater than 0.061480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4314 % Double Excitation Contribution : 9.5686 % ||T1||/||T2|| : 3.0742 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 | 28 | | 0.344808 | | 2 3 | 2 1 | 29 | | 0.555380 | | 3 2 | 1 1 | 13 | | 0.344941 | | 3 2 | 2 1 | 14 | | 0.555598 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.070256 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.062980 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.070229 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.062955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.190191 Printed all double excitations greater than 0.061866 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= 0.276736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275571 7.498668 2 0.276906 7.535007 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= 0.276906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275571 7.498664 2 0.276906 7.535003 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 -106.984728611740621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6907 % Double Excitation Contribution : 9.3093 % ||T1||/||T2|| : 3.1212 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 | 28 | | 0.569356 | | 2 3 | 2 1 | 29 | | -0.320151 | | 3 2 | 1 1 | 13 | | 0.569356 | | 3 2 | 2 1 | 14 | | -0.320151 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064670 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071952 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.071952 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.064670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.190463 Printed all double excitations greater than 0.061022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8761 % Double Excitation Contribution : 9.1239 % ||T1||/||T2|| : 3.1560 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 | 28 | | -0.571587 | | 2 3 | 2 1 | 29 | | 0.318621 | | 3 2 | 1 1 | 13 | | 0.571587 | | 3 2 | 2 1 | 14 | | -0.318621 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064886 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071591 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.071591 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.064886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.190658 Printed all double excitations greater than 0.060412 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275572 7.498700 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.986062730743328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6907 % Double Excitation Contribution : 9.3093 % ||T1||/||T2|| : 3.1212 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 | 28 | | 0.569356 | | 2 3 | 2 1 | 29 | | -0.320151 | | 3 2 | 1 1 | 13 | | 0.569356 | | 3 2 | 2 1 | 14 | | -0.320151 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064670 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071952 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.071952 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.064670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.190463 Printed all double excitations greater than 0.061022 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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= 0.359182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2736743145 7.4470569207 2 0.2765676697 7.5257891216 3 0.3567206818 9.7068635275 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.987960584946094 @@ 4 2 -106.985067229714176 @@ 4 3 -106.904914217684365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7347 % Double Excitation Contribution (+/-): 0.8359 % / 2.4294 % ||T1||/||T2|| : 5.4429 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 | 28 | | 0.581424 | | 2 3 | 2 1 | 29 | | -0.334334 | | 3 2 | 1 1 | 13 | | 0.581424 | | 3 2 | 2 1 | 14 | | -0.334334 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037165 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.037165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6226 % Double Excitation Contribution (+/-): 0.8703 % / 2.5072 % ||T1||/||T2|| : 5.3487 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 | 28 | | -0.589120 | | 2 3 | 2 1 | 29 | | 0.328515 | | 3 2 | 1 1 | 13 | | 0.589121 | | 3 2 | 2 1 | 14 | | -0.328515 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.038104 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3932 % Double Excitation Contribution (+/-): 1.0884 % / 2.5184 % ||T1||/||T2|| : 5.1696 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 | 28 | | 0.364075 | | 2 3 | 2 1 | 29 | | 0.566984 | | 3 2 | 1 1 | 13 | | 0.363878 | | 3 2 | 2 1 | 14 | | 0.566664 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007853 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007921 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007925 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007857 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010706 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016524 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012714 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.035553 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010913 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017344 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023916 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008098 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.013927 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.014383 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012143 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013317 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008738 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009915 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009781 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011798 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.030737 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014456 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022211 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.022263 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009016 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008507 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011128 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013243 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.010174 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010891 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.019911 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.022033 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.020001 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.022627 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.012995 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.015052 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.014755 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.017975 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019268 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019378 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.027201 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.031692 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009776 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011820 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014302 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015436 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018709 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013482 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015037 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024486 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008354 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010332 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.020000 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021359 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.013935 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.014390 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012149 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013324 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008743 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009920 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009786 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011805 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015045 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024499 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010711 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016533 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.010180 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010897 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.019922 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.022045 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.020013 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.022639 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.013002 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.015061 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.020011 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021372 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.035573 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010919 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017354 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023930 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008102 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012721 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008359 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010338 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.014763 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.017985 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014463 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022275 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008511 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013250 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013489 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.030754 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019279 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019389 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.031710 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009782 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014310 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018720 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.022223 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.027217 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009021 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011827 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011134 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196360 Printed all double excitations greater than 0.007597 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= 0.356721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273684 7.447332 2 0.276578 7.526078 3 0.356735 9.707256 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.904899776907527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7388 % Double Excitation Contribution (+/-): 0.8347 % / 2.4265 % ||T1||/||T2|| : 5.4464 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 | 28 | | 0.581433 | | 2 3 | 2 1 | 29 | | -0.334353 | | 3 2 | 1 1 | 13 | | 0.581433 | | 3 2 | 2 1 | 14 | | -0.334353 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037139 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.037139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196712 Printed all double excitations greater than 0.036118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6267 % Double Excitation Contribution (+/-): 0.8691 % / 2.5042 % ||T1||/||T2|| : 5.3521 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 | 28 | | -0.589135 | | 2 3 | 2 1 | 29 | | 0.328526 | | 3 2 | 1 1 | 13 | | 0.589136 | | 3 2 | 2 1 | 14 | | -0.328526 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.038079 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3981 % Double Excitation Contribution (+/-): 1.0866 % / 2.5153 % ||T1||/||T2|| : 5.1733 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 | 28 | | 0.364101 | | 2 3 | 2 1 | 29 | | 0.566991 | | 3 2 | 1 1 | 13 | | 0.363905 | | 3 2 | 2 1 | 14 | | 0.566672 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007852 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007920 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007924 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007857 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010701 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016521 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012694 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.035532 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010906 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017340 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023914 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008092 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.013910 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.014366 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012133 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013307 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008733 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009910 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009779 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011796 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.030698 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014439 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.022189 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.022243 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009010 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008504 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011126 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013242 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.010161 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010878 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.019889 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.022013 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.019987 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.022614 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.012988 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.015046 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.014752 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.017972 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019246 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019358 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.027176 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.031667 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009769 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011815 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014298 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015434 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018707 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013462 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015018 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024467 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008352 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010332 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.019977 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021338 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.013918 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.014373 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012140 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013314 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008738 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009916 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009784 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011803 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015026 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024480 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010707 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016530 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.010167 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010884 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.019901 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.022025 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.019998 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.022626 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.012996 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.015054 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.019988 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021351 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.035552 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010912 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017350 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023928 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008096 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012701 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008357 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010338 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.014760 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.017982 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014447 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022255 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008509 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013249 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013470 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.030715 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019257 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019369 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.031685 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009775 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014306 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018717 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.022201 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.027192 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009015 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011822 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011132 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196365 Printed all double excitations greater than 0.007592 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= 0.276578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273814 7.450864 2 0.276747 7.530670 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= 0.276747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273816 7.450911 2 0.276749 7.530716 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 -106.984886156144782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8655 % Double Excitation Contribution (+/-): 0.7993 % / 2.3352 % ||T1||/||T2|| : 5.5591 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 | 28 | | 0.581806 | | 2 3 | 2 1 | 29 | | -0.334484 | | 3 2 | 1 1 | 13 | | 0.581806 | | 3 2 | 2 1 | 14 | | -0.334484 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036334 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.196841 Printed all double excitations greater than 0.035409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7555 % Double Excitation Contribution (+/-): 0.8318 % / 2.4128 % ||T1||/||T2|| : 5.4609 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 | 28 | | -0.589553 | | 2 3 | 2 1 | 29 | | 0.328652 | | 3 2 | 1 1 | 13 | | 0.589553 | | 3 2 | 2 1 | 14 | | -0.328652 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037264 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036025 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273813 7.450838 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.987821632047243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8691 % Double Excitation Contribution (+/-): 0.7983 % / 2.3326 % ||T1||/||T2|| : 5.5623 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 | 28 | | 0.581825 | | 2 3 | 2 1 | 29 | | -0.334476 | | 3 2 | 1 1 | 13 | | 0.581825 | | 3 2 | 2 1 | 14 | | -0.334476 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036300 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.196844 Printed all double excitations greater than 0.035389 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9731957180 Total MP2 energy: -107.2560695384 Total CC2 energy: -107.2610095729 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1958154 | 5.32841 | 42976.510 | 91.38 | | ^1A1 | 2 | 0.2424950 | 6.59862 | 53221.490 | 91.74 | | ^1A1 | 3 | 0.2465036 | 6.70770 | 54101.281 | 90.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1945299 | 5.29343 | 42694.372 | 96.67 | | ^3A1 | 2 | 0.2388364 | 6.49907 | 52418.524 | 97.10 | | ^3A1 | 3 | 0.2417497 | 6.57834 | 53057.925 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1797472 | 4.89117 | 39449.948 | 91.13 | | ^1B1 | 2 | 0.2591085 | 7.05070 | 56867.752 | 91.57 | | ^1B1 | 3 | 0.2635624 | 7.17190 | 57845.253 | 91.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1793518 | 4.88041 | 39363.163 | 96.72 | | ^3B1 | 2 | 0.2582927 | 7.02850 | 56688.693 | 96.84 | | ^3B1 | 3 | 0.2609711 | 7.10138 | 57276.528 | 96.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1797472 | 4.89117 | 39449.948 | 91.13 | | ^1B2 | 2 | 0.2591085 | 7.05070 | 56867.752 | 91.57 | | ^1B2 | 3 | 0.2635624 | 7.17190 | 57845.253 | 91.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1793518 | 4.88041 | 39363.163 | 96.72 | | ^3B2 | 2 | 0.2582927 | 7.02850 | 56688.693 | 96.84 | | ^3B2 | 3 | 0.2609711 | 7.10138 | 57276.528 | 96.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2424946 | 6.59861 | 53221.406 | 91.26 | | ^1A2 | 2 | 0.2437987 | 6.63410 | 53507.629 | 91.56 | | ^1A2 | 3 | 0.3181763 | 8.65802 | 69831.625 | 91.07 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2417515 | 6.57839 | 53058.326 | 96.96 | | ^3A2 | 2 | 0.2435523 | 6.62740 | 53453.556 | 96.82 | | ^3A2 | 3 | 0.3179508 | 8.65188 | 69782.125 | 96.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0651941821 2 ^1A1 -107.0185146196 3 ^1A1 -107.0145059977 1 ^3A1 -107.0664796967 2 ^3A1 -107.0221732004 3 ^3A1 -107.0192598762 1 ^1B1 -107.0812623842 2 ^1B1 -107.0019010294 3 ^1B1 -106.9974472031 1 ^3B1 -107.0816578035 2 ^3B1 -107.0027168812 3 ^3B1 -107.0000385048 1 ^1B2 -107.0812623842 2 ^1B2 -107.0019010294 3 ^1B2 -106.9974472031 1 ^3B2 -107.0816578035 2 ^3B2 -107.0027168812 3 ^3B2 -107.0000385048 1 ^1A2 -107.0185150043 2 ^1A2 -107.0172108761 3 ^1A2 -106.9428332756 1 ^3A2 -107.0192580504 2 ^3A2 -107.0174572478 3 ^3A2 -106.9430588152 Total SCF energy: -106.9731957180 Total RSTAR energy: -107.2610095729 Total CCSD energy: -107.2523834264 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2369981 | 6.44905 | 52015.062 | 95.17 | | ^1A1 | 2 | 0.2776485 | 7.55520 | 60936.809 | 95.11 | | ^1A1 | 3 | 0.2927753 | 7.96682 | 64256.745 | 94.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2330095 | 6.34051 | 51139.676 | 98.36 | | ^3A1 | 2 | 0.2701268 | 7.35052 | 59285.975 | 98.51 | | ^3A1 | 3 | 0.2749610 | 7.48207 | 60346.972 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2190719 | 5.96125 | 48080.719 | 94.99 | | ^1B1 | 2 | 0.2958380 | 8.05016 | 64928.925 | 95.16 | | ^1B1 | 3 | 0.3001466 | 8.16740 | 65874.554 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2167479 | 5.89801 | 47570.654 | 98.34 | | ^3B1 | 2 | 0.2933643 | 7.98285 | 64386.027 | 98.41 | | ^3B1 | 3 | 0.2960104 | 8.05485 | 64966.771 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2190719 | 5.96125 | 48080.719 | 94.99 | | ^1B2 | 2 | 0.2958380 | 8.05016 | 64928.925 | 95.16 | | ^1B2 | 3 | 0.3001466 | 8.16740 | 65874.554 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2167479 | 5.89801 | 47570.654 | 98.34 | | ^3B2 | 2 | 0.2933643 | 7.98285 | 64386.027 | 98.41 | | ^3B2 | 3 | 0.2960104 | 8.05485 | 64966.771 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2776482 | 7.55519 | 60936.739 | 94.93 | | ^1A2 | 2 | 0.2788783 | 7.58866 | 61206.701 | 95.15 | | ^1A2 | 3 | 0.3599097 | 9.79364 | 78991.051 | 95.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2749611 | 7.48207 | 60346.992 | 98.43 | | ^3A2 | 2 | 0.2785065 | 7.57855 | 61125.109 | 98.36 | | ^3A2 | 3 | 0.3591823 | 9.77385 | 78831.413 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0153853613 2 ^1A1 -106.9747348949 3 ^1A1 -106.9596081526 1 ^3A1 -107.0193739153 2 ^3A1 -106.9822566448 3 ^3A1 -106.9774223874 1 ^1B1 -107.0333115491 2 ^1B1 -106.9565454743 3 ^1B1 -106.9522368716 1 ^3B1 -107.0356355747 2 ^3B1 -106.9590190995 3 ^3B1 -106.9563730360 1 ^1B2 -107.0333115491 2 ^1B2 -106.9565454743 3 ^1B2 -106.9522368716 1 ^3B2 -107.0356355747 2 ^3B2 -106.9590190995 3 ^3B2 -106.9563730360 1 ^1A2 -106.9747352123 2 ^1A2 -106.9735051745 3 ^1A2 -106.8924737110 1 ^3A2 -106.9774222963 2 ^3A2 -106.9738769369 3 ^3A2 -106.8932010786 Total SCF energy: -106.9731957180 Total RSTAR energy: -107.2523834264 Total CC3 energy: -107.2616348995 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2321425 | 6.31692 | 50949.391 | 90.39 | | ^1A1 | 2 | 0.2755716 | 7.49868 | 60480.970 | 91.14 | | ^1A1 | 3 | 0.2862932 | 7.79043 | 62834.089 | 89.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2294914 | 6.24478 | 50367.548 | 96.36 | | ^3A1 | 2 | 0.2698426 | 7.34279 | 59223.594 | 97.02 | | ^3A1 | 3 | 0.2737978 | 7.45042 | 60091.670 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2152869 | 5.85826 | 47250.021 | 90.36 | | ^1B1 | 2 | 0.2928624 | 7.96919 | 64275.868 | 90.82 | | ^1B1 | 3 | 0.2984276 | 8.12063 | 65497.276 | 90.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2138617 | 5.81947 | 46937.214 | 96.49 | | ^3B1 | 2 | 0.2912831 | 7.92622 | 63929.244 | 96.68 | | ^3B1 | 3 | 0.2949076 | 8.02484 | 64724.730 | 96.69 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2152869 | 5.85826 | 47250.021 | 90.36 | | ^1B2 | 2 | 0.2928624 | 7.96919 | 64275.868 | 90.82 | | ^1B2 | 3 | 0.2984276 | 8.12063 | 65497.276 | 90.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2138617 | 5.81947 | 46937.214 | 96.49 | | ^3B2 | 2 | 0.2912831 | 7.92622 | 63929.244 | 96.68 | | ^3B2 | 3 | 0.2949076 | 8.02484 | 64724.730 | 96.69 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2755722 | 7.49870 | 60481.100 | 90.69 | | ^1A2 | 2 | 0.2769063 | 7.53500 | 60773.905 | 90.88 | | ^1A2 | 3 | 0.3571975 | 9.71984 | 78395.793 | 90.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2738133 | 7.45084 | 60095.065 | 96.87 | | ^3A2 | 2 | 0.2767487 | 7.53072 | 60739.328 | 96.76 | | ^3A2 | 3 | 0.3567351 | 9.70726 | 78294.309 | 96.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0294923904 2 ^1A1 -106.9860633228 3 ^1A1 -106.9753417235 1 ^3A1 -107.0321434643 2 ^3A1 -106.9917923478 3 ^3A1 -106.9878371011 1 ^1B1 -107.0463479605 2 ^1B1 -106.9687724942 3 ^1B1 -106.9632073487 1 ^3B1 -107.0477732131 2 ^3B1 -106.9703518295 3 ^3B1 -106.9667273288 1 ^1B2 -107.0463479605 2 ^1B2 -106.9687724942 3 ^1B2 -106.9632073487 1 ^3B2 -107.0477732131 2 ^3B2 -106.9703518295 3 ^3B2 -106.9667273288 1 ^1A2 -106.9860627307 2 ^1A2 -106.9847286117 3 ^1A2 -106.9044373820 1 ^3A2 -106.9878216320 2 ^3A2 -106.9848861561 3 ^3A2 -106.9048997769 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6291.639 765.147 Date and time (Linux) : Wed Oct 9 17:28:02 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 44 minutes 53 seconds Total wall time used in DALTON: 12 minutes 45 seconds Date and time (Linux) : Wed Oct 9 17:28:02 2019 Host name : nazare072.cluster