************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:47:25 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.40454534 Isotope 1 3 : 0.00000000 0.00000000 -1.09545466 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0954546611 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4045453389 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.228329 0.000000 1.000000 0.000000 IC 3.228329 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 156545.06 MHz ( 5.221781 cm-1) @ Nuclear repulsion energy : 18.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.35454407 0.90116107 3.00594978 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.05 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.17 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 -26.385978 -2.930256 -1.359953 -0.528216 -0.179379 -0.105418 Huckel EWMO eigenvalues for symmetry : 2 -0.745388 -0.114612 Huckel EWMO eigenvalues for symmetry : 3 -0.745388 -0.114612 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:47:25 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -105.556706175 3.15D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.933629 @ MULPOP Li 0.71; F -0.71; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.949300807 7.64D-01 -3.93D-01 4 1 1 0 Virial theorem: -V/T = 1.965496 @ MULPOP Li 0.23; F -0.23; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -106.003259262 3.36D-01 -5.40D-02 4 1 1 0 Virial theorem: -V/T = 1.959138 @ MULPOP Li 0.16; F -0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.017348083 1.56D-01 -1.41D-02 4 1 1 0 Virial theorem: -V/T = 1.965491 @ MULPOP Li 0.08; F -0.08; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.022384954 6.18D-02 -5.04D-03 4 1 1 0 Virial theorem: -V/T = 1.965005 @ MULPOP Li 0.07; F -0.07; ----------------------------------------------------------------------------- @ 6 -106.023786935 1.68D-02 -1.40D-03 4 1 1 0 Virial theorem: -V/T = 1.965421 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 7 -106.023850713 3.49D-03 -6.38D-05 4 1 1 0 Virial theorem: -V/T = 1.965330 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 8 -106.023853373 1.37D-03 -2.66D-06 4 1 1 0 Virial theorem: -V/T = 1.965378 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 9 -106.023853597 1.60D-04 -2.24D-07 4 1 1 0 Virial theorem: -V/T = 1.965362 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 10 -106.023853602 3.17D-05 -4.87D-09 4 1 1 0 Virial theorem: -V/T = 1.965364 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 11 -106.023853602 5.96D-06 -1.28D-10 4 1 1 0 Virial theorem: -V/T = 1.965363 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 12 -106.023853602 1.15D-06 -4.15D-12 4 1 1 0 Virial theorem: -V/T = 1.965363 @ MULPOP Li 0.06; F -0.06; ----------------------------------------------------------------------------- @ 13 -106.023853602 3.64D-07 -1.42D-13 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -106.023853602092 3.64D-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 -26.19397337 -2.72047757 -1.34141493 -0.39039292 0.02536164 0.05502535 0.13216270 0.19793132 0.24272227 0.28175976 0.40545153 0.58331726 0.75366980 0.75393486 0.77806858 0.95331178 1.04492965 1.48221701 1.62975534 2.38109631 2.55937497 3.10702258 3.94825506 5.61658617 2 B1 -0.68071924 0.04348288 0.16735901 0.25798785 0.47688097 0.76335065 0.78556070 0.83492333 1.18471207 1.71314509 3.00608639 4.56682103 7.34165717 7.39655523 9.22270485 9.61072738 3 B2 -0.68071924 0.04348288 0.16735901 0.25798785 0.47688097 0.76335065 0.78556070 0.83492333 1.18471207 1.71314509 3.00608639 4.56682103 7.34165717 7.39655523 9.22270485 9.61072738 4 A2 0.24272227 0.75393486 0.77806858 2.55937497 7.31189627 9.08104032 E(LUMO) : 0.02536164 au (symmetry 1) - E(HOMO) : -0.39039292 au (symmetry 1) ------------------------------------------ gap : 0.41575456 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.597 0.088 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.023853602092 @ Nuclear repulsion: 18.000000000000 @ Electronic energy: -124.023853602092 @ Final gradient norm: 0.000000363767 Date and time (Linux) : Wed Oct 9 16:47:26 2019 Host name : nazare079.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 -0.0014 -1.0460 0.1611 0.1014 0.0622 -0.0611 -0.1447 2 Li :s -0.0073 -0.9535 -1.3791 2.6267 -0.1579 -0.1412 -1.6958 3 Li :s -0.0015 0.3772 0.5616 -1.2479 0.1533 0.0673 1.0523 4 Li :s 0.0033 0.4892 0.7135 -1.3604 -1.5242 1.3270 3.0970 5 Li :pz -0.0030 -0.2647 -0.5692 2.6006 -0.6007 0.9897 1.3273 6 Li :pz 0.0019 0.1459 0.2912 -1.4257 0.2388 -1.1595 0.4253 7 Li :pz 0.0011 0.0995 0.2198 -0.9907 0.8271 0.7978 -1.1535 8 Li :dxx 0.0005 0.0255 0.0298 -0.0633 0.0290 -0.0375 -0.1150 9 Li :dyy 0.0005 0.0255 0.0298 -0.0633 0.0290 -0.0375 -0.1150 10 Li :dzz 0.0004 -0.0068 -0.0017 0.0781 0.0219 0.0146 -0.1336 11 Li :dxx 0.0007 0.0183 0.0230 -0.0327 0.1574 -0.1304 -0.5039 12 Li :dyy 0.0007 0.0183 0.0230 -0.0327 0.1574 -0.1304 -0.5039 13 Li :dzz 0.0006 0.0228 0.0262 -0.1011 0.1878 -0.2168 -0.5564 14 Li :fxxz -0.0001 0.0040 0.0094 -0.0355 0.0135 0.0172 -0.0482 15 Li :fyyz -0.0001 0.0040 0.0094 -0.0355 0.0135 0.0172 -0.0482 16 Li :fzzz -0.0001 -0.0026 0.0032 -0.0156 0.0258 0.0170 -0.0895 17 F :s -0.9939 0.0030 -0.0097 0.0322 -0.0024 0.0007 0.0015 18 F :s 0.0186 -0.3512 -0.9631 0.2978 -0.0009 -0.0338 -0.0024 19 F :s -0.0083 0.0101 -0.0029 0.0217 -0.0134 0.0235 0.0244 20 F :s 0.0029 0.1718 0.1016 -0.6212 0.2871 -0.4040 -0.6657 21 F :pz 0.0013 0.2462 -0.1607 -0.9813 0.1160 -0.0965 0.0914 22 F :pz -0.0001 -0.0696 0.0413 0.0235 -0.0141 0.0119 0.0496 23 F :pz -0.0010 -0.0431 0.0447 -0.0802 -0.1095 0.0743 0.4708 27 F :dxx -0.0031 0.0076 -0.0100 0.0217 -0.0148 0.0215 0.0225 28 F :dyy -0.0031 0.0076 -0.0100 0.0217 -0.0148 0.0215 0.0225 29 F :dzz -0.0030 -0.0126 -0.0164 0.0356 0.0011 0.0063 -0.0021 Orbital 8 9 10 11 12 13 14 1 Li :s 0.1132 0.0000 -0.2637 -0.3271 0.2723 0.0900 -0.0000 2 Li :s 0.8638 0.0000 -1.7920 -0.4849 1.4505 0.8959 -0.0000 3 Li :s 0.2050 -0.0000 2.8585 3.8315 -1.0263 -5.1478 0.0000 4 Li :s -1.6035 -0.0000 2.0233 2.2414 -1.4830 -0.8077 0.0000 5 Li :pz -0.9296 0.0000 2.9665 1.6602 -1.6117 -1.0199 -0.0000 6 Li :pz 2.1603 0.0000 -2.6219 0.2793 2.5316 0.5596 0.0000 7 Li :pz -0.4242 -0.0000 -0.7111 -1.0141 0.1164 0.3657 0.0000 8 Li :dxx -0.0888 0.1357 -0.3112 -0.1578 -0.3947 0.5965 -0.6464 9 Li :dyy -0.0888 -0.1357 -0.3112 -0.1578 -0.3947 0.5965 0.6464 10 Li :dzz -0.0276 0.0000 0.0676 -0.2807 0.0082 0.8983 -0.0000 11 Li :dxx 0.4325 -0.5905 -0.1992 -1.0577 0.4653 0.4167 0.3931 12 Li :dyy 0.4325 0.5905 -0.1992 -1.0577 0.4653 0.4167 -0.3931 13 Li :dzz -0.1099 -0.0000 -1.1886 -1.0072 0.0132 0.7217 0.0000 14 Li :fxxz -0.0939 0.0114 -0.0060 -0.1283 -0.3452 -0.4099 -0.2267 15 Li :fyyz -0.0939 -0.0114 -0.0060 -0.1283 -0.3452 -0.4099 0.2267 16 Li :fzzz -0.1051 -0.0000 0.0165 -0.2731 -0.3242 0.4964 0.0000 17 F :s -0.0066 -0.0000 0.0014 0.0116 0.0154 -0.0184 0.0000 18 F :s -0.1308 0.0000 0.0809 0.0438 0.3314 -0.0209 0.0000 19 F :s -0.0909 -0.0000 -0.0194 0.0717 -0.2455 -0.0903 0.0000 20 F :s 0.5297 0.0000 -0.8371 -1.5066 1.6197 0.8562 -0.0000 21 F :pz -0.0736 -0.0000 0.2369 -0.1176 -0.0614 -0.0736 0.0000 22 F :pz 0.0210 0.0000 0.0525 0.0525 0.0653 0.0476 -0.0000 23 F :pz -0.0099 -0.0000 0.5166 0.9952 0.2243 -2.0039 0.0000 24 F :dxx -0.0072 0.0006 -0.0021 0.0060 -0.0245 -0.0059 -0.0096 25 F :dyy -0.0072 -0.0006 -0.0021 0.0060 -0.0245 -0.0059 0.0096 26 F :dzz -0.0101 -0.0000 0.0017 0.0069 -0.0197 -0.0081 -0.0000 27 F :dxx -0.0695 -0.0118 -0.0037 0.0761 -0.1973 -0.0863 0.0016 28 F :dyy -0.0695 0.0118 -0.0037 0.0761 -0.1973 -0.0863 -0.0016 29 F :dzz -0.0603 -0.0000 -0.0723 -0.0060 -0.1562 -0.0339 0.0000 32 F :fzzz -0.0037 0.0000 0.0078 0.0028 -0.0131 -0.0047 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.8539 -0.2289 0.3214 -1.5704 2.5371 -1.6709 -0.0000 2 Li :px 0.4167 0.6303 -2.1733 1.6461 -3.1558 1.3584 0.0000 3 Li :px 0.3333 -1.1971 0.9237 0.2726 -0.3783 0.5047 0.0000 4 Li :dxz -0.0777 -0.0237 -0.0522 -0.5022 -0.4586 -0.2286 -0.0000 5 Li :dxz 0.0082 0.0538 0.3139 1.1973 0.3903 -0.1502 0.0000 6 Li :fxxx 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 -0.2041 7 Li :fxyy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 0.6124 8 Li :fxzz -0.0048 -0.0255 0.0806 -0.1170 0.1399 -0.8444 -0.0000 9 F :px -0.8984 0.0550 0.1348 -0.1443 -0.3248 0.0340 0.0000 10 F :px -0.0676 -0.0057 0.0528 0.0671 0.1053 0.0505 -0.0000 11 F :px 0.1046 0.0329 0.0267 0.2616 0.0488 0.8356 0.0000 13 F :dxz 0.0372 -0.0023 -0.0114 -0.0063 -0.0231 -0.0232 0.0000 16 F :fxzz -0.0036 0.0011 -0.0030 -0.0052 -0.0114 -0.0007 0.0000 Orbital 8 9 10 11 1 Li :px 1.5407 9.4963 15.8735 -15.9098 2 Li :px -2.0384 -4.2763 -9.1818 8.3584 3 Li :px -0.2414 -3.8391 -5.8658 6.1038 4 Li :dxz 1.9705 1.4512 3.2193 -2.2538 5 Li :dxz -0.7612 -0.4909 -0.2548 0.3529 6 Li :fxxx 0.2280 -0.3933 -0.0650 0.2596 7 Li :fxyy 0.2280 -0.3933 -0.0650 0.2596 8 Li :fxzz 0.5088 0.0521 0.9963 -0.2612 9 F :px -0.2066 -0.3746 0.0686 -0.5181 10 F :px -0.0101 -0.7382 1.3069 0.3782 11 F :px -1.2897 -0.8320 -6.1348 3.9949 12 F :dxz 0.0041 -0.0192 -0.0272 0.0072 13 F :dxz 0.0667 0.0265 -0.1525 -1.3064 14 F :fxxx 0.0041 0.0498 -0.0751 -0.0392 15 F :fxyy 0.0041 0.0498 -0.0751 -0.0392 16 F :fxzz -0.0050 0.0421 -0.0820 -0.0210 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.8539 -0.2289 0.3214 -1.5704 2.5371 -1.6709 0.0000 2 Li :py 0.4167 0.6303 -2.1733 1.6461 -3.1558 1.3584 -0.0000 3 Li :py 0.3333 -1.1971 0.9237 0.2726 -0.3783 0.5047 -0.0000 4 Li :dyz -0.0777 -0.0237 -0.0522 -0.5022 -0.4586 -0.2286 -0.0000 5 Li :dyz 0.0082 0.0538 0.3139 1.1973 0.3903 -0.1502 0.0000 6 Li :fxxy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 0.6124 7 Li :fyyy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 -0.2041 8 Li :fyzz -0.0048 -0.0255 0.0806 -0.1170 0.1399 -0.8444 0.0000 9 F :py -0.8984 0.0550 0.1348 -0.1443 -0.3248 0.0340 0.0000 10 F :py -0.0676 -0.0057 0.0528 0.0671 0.1053 0.0505 -0.0000 11 F :py 0.1046 0.0329 0.0267 0.2616 0.0488 0.8356 0.0000 13 F :dyz 0.0372 -0.0023 -0.0114 -0.0063 -0.0231 -0.0232 0.0000 16 F :fyzz -0.0036 0.0011 -0.0030 -0.0052 -0.0114 -0.0007 0.0000 Orbital 8 9 10 11 1 Li :py 1.5407 9.4963 15.8735 -15.9098 2 Li :py -2.0384 -4.2763 -9.1818 8.3584 3 Li :py -0.2414 -3.8391 -5.8658 6.1038 4 Li :dyz 1.9705 1.4512 3.2193 -2.2538 5 Li :dyz -0.7612 -0.4909 -0.2548 0.3529 6 Li :fxxy 0.2280 -0.3933 -0.0650 0.2596 7 Li :fyyy 0.2280 -0.3933 -0.0650 0.2596 8 Li :fyzz 0.5088 0.0521 0.9963 -0.2612 9 F :py -0.2066 -0.3746 0.0686 -0.5181 10 F :py -0.0101 -0.7382 1.3069 0.3782 11 F :py -1.2897 -0.8320 -6.1348 3.9949 12 F :dyz 0.0041 -0.0192 -0.0272 0.0072 13 F :dyz 0.0667 0.0265 -0.1525 -1.3064 14 F :fxxy 0.0041 0.0498 -0.0751 -0.0392 15 F :fyyy 0.0041 0.0498 -0.0751 -0.0392 16 F :fyzz -0.0050 0.0421 -0.0820 -0.0210 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2714 -1.2928 -0.6508 -0.4993 0.0643 -0.1908 2 Li :dxy 1.1809 0.7863 0.4160 0.2211 -0.0425 0.0829 3 Li :fxyz -0.0227 -0.4533 0.8987 -0.3058 -0.0175 -0.1203 4 F :dxy -0.0012 -0.0191 0.0084 -0.0031 -0.0325 -1.1775 5 F :dxy 0.0235 0.0032 -0.0284 1.1079 0.0231 0.6788 6 F :fxyz -0.0014 0.0022 0.0014 -0.0154 1.0006 -0.0326 Total CPU time used in SIRIUS : 0.67 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 16:47:26 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -106.3473617770628010 Iter. 1: Coupled cluster CC2 energy : -106.3470319202775585 Iter. 2: Coupled cluster CC2 energy : -106.3515430065626219 Iter. 3: Coupled cluster CC2 energy : -106.3536151386059743 Iter. 4: Coupled cluster CC2 energy : -106.3541390595017617 Iter. 5: Coupled cluster CC2 energy : -106.3541413828515090 Iter. 6: Coupled cluster CC2 energy : -106.3543132639426432 Iter. 7: Coupled cluster CC2 energy : -106.3543459102733522 Iter. 8: Coupled cluster CC2 energy : -106.3543402452603743 Iter. 9: Coupled cluster CC2 energy : -106.3543401131241808 Iter. 10: Coupled cluster CC2 energy : -106.3543390428523026 Iter. 11: Coupled cluster CC2 energy : -106.3543385701223656 Iter. 12: Coupled cluster CC2 energy : -106.3543385964398453 Iter. 13: Coupled cluster CC2 energy : -106.3543384353162651 Iter. 14: Coupled cluster CC2 energy : -106.3543382650686340 Iter. 15: Coupled cluster CC2 energy : -106.3543382243757236 Iter. 16: Coupled cluster CC2 energy : -106.3543382448847439 Iter. 17: Coupled cluster CC2 energy : -106.3543382419349541 CC2 energy converged to within 0.10D-07 is -106.354338241935 Final 2-norm of the CC vector function: 1.47381655D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0238536021 Total MP2 energy: -106.3473617771 Total CC2 energy: -106.3543382419 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1434227953 3.9027327875 2 0.2062408103 5.6120979276 3 0.2554745553 6.9518162792 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.210915446632185 @@ 1 2 -106.148097431681208 @@ 1 3 -106.098863686669176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7507 % Double Excitation Contribution : 9.2493 % ||T1||/||T2|| : 3.1324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.798352 | | 1 1 | 2 4 | 86 | | -0.214979 | | 1 1 | 3 4 | 87 | | 0.421424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.113616 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.083430 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.140423 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.075591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.190526 Printed all double excitations greater than 0.060825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2354 % Double Excitation Contribution : 8.7646 % ||T1||/||T2|| : 3.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.866098 | | 1 1 | 3 4 | 87 | | 0.234136 | | 1 1 | 4 4 | 88 | | 0.257949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.108885 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.078134 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.064949 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.110663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.191034 Printed all double excitations greater than 0.059210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5407 % Double Excitation Contribution : 8.4593 % ||T1||/||T2|| : 3.2896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.481932 | | 1 1 | 3 4 | 87 | | 0.765909 | | 1 1 | 4 4 | 88 | | -0.208111 | | 1 1 | 7 4 | 91 | | -0.191804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.091784 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.072691 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.072379 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.085874 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.073688 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.064395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191354 Printed all double excitations greater than 0.058170 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1273909592 3.4664843364 2 0.2040229139 5.5517458986 3 0.2507839659 6.8241788511 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.226947282706888 @@ 1 2 -106.150315328003217 @@ 1 3 -106.103554275988088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3452 % Double Excitation Contribution (+/-): 0.4833 % / 1.1714 % ||T1||/||T2|| : 7.7092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.776823 | | 1 1 | 2 4 | 86 | | -0.264109 | | 1 1 | 3 4 | 87 | | 0.481316 | | 1 1 | 4 4 | 88 | | -0.201166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.036792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1873 % Double Excitation Contribution (+/-): 0.6118 % / 2.2009 % ||T1||/||T2|| : 5.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.203329 | | 1 1 | 2 4 | 86 | | 0.866992 | | 1 1 | 3 4 | 87 | | 0.260242 | | 1 1 | 4 4 | 88 | | 0.263055 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.069673 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.052325 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.045698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8763 % Double Excitation Contribution (+/-): 0.6381 % / 2.4856 % ||T1||/||T2|| : 5.5690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.557251 | | 1 1 | 3 4 | 87 | | 0.751594 | | 1 1 | 7 4 | 91 | | -0.220135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.089244 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.039519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.035348 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005065400 5.4560604973 2 0.2847795898 7.7492468319 3 0.3485043935 9.4832869515 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.153831701908189 @@ 2 2 -106.069558652182977 @@ 2 3 -106.005833848393550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5574 % Double Excitation Contribution : 9.4426 % ||T1||/||T2|| : 3.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.853948 | | 2 1 | 2 4 | 47 | | 0.401632 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.133447 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.078154 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.096022 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.096048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.190323 Printed all double excitations greater than 0.061458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5179 % Double Excitation Contribution : 9.4821 % ||T1||/||T2|| : 3.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.396658 | | 2 1 | 2 4 | 47 | | 0.833611 | | 2 1 | 4 4 | 49 | | -0.208819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.123518 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.066387 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.102542 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.083607 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.067674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190282 Printed all double excitations greater than 0.061586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4924 % Double Excitation Contribution : 8.5076 % ||T1||/||T2|| : 3.2794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.945122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.064957 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.123171 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.077733 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.089210 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.106385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058336 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2000396370 5.4433554183 2 0.2836198632 7.7176890661 3 0.3475481281 9.4572656443 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.154298604983296 @@ 2 2 -106.070718378772952 @@ 2 3 -106.006790113868149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0764 % Double Excitation Contribution (+/-): 0.5972 % / 2.3264 % ||T1||/||T2|| : 5.7623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.877826 | | 2 1 | 2 4 | 47 | | 0.424313 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.064078 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.037579 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.048239 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.049901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0601 % Double Excitation Contribution (+/-): 0.5996 % / 2.3403 % ||T1||/||T2|| : 5.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.419657 | | 2 1 | 2 4 | 47 | | 0.856699 | | 2 1 | 4 4 | 49 | | -0.230882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.057834 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.043165 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043494 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.037919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.034292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3857 % Double Excitation Contribution (+/-): 0.5573 % / 2.0570 % ||T1||/||T2|| : 6.1034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.975141 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.060026 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.035763 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.045406 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.048787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.032337 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005065400 5.4560604973 2 0.2847795898 7.7492468319 3 0.3485043935 9.4832869515 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.153831701908189 @@ 3 2 -106.069558652182991 @@ 3 3 -106.005833848393564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5574 % Double Excitation Contribution : 9.4426 % ||T1||/||T2|| : 3.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.853948 | | 3 1 | 2 4 | 47 | | 0.401632 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.133447 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.078154 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.096022 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.096048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.190323 Printed all double excitations greater than 0.061458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5179 % Double Excitation Contribution : 9.4821 % ||T1||/||T2|| : 3.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.396658 | | 3 1 | 2 4 | 47 | | 0.833611 | | 3 1 | 4 4 | 49 | | -0.208819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.123518 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.066387 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.102542 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.083607 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.067674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190282 Printed all double excitations greater than 0.061586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4924 % Double Excitation Contribution : 8.5076 % ||T1||/||T2|| : 3.2794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.945122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.064957 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.123171 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.077733 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.089210 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.106385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191303 Printed all double excitations greater than 0.058336 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2000396370 5.4433554183 2 0.2836198632 7.7176890661 3 0.3475481281 9.4572656443 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.154298604983296 @@ 3 2 -106.070718378772966 @@ 3 3 -106.006790113868149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0764 % Double Excitation Contribution (+/-): 0.5972 % / 2.3264 % ||T1||/||T2|| : 5.7623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.877826 | | 3 1 | 2 4 | 47 | | 0.424313 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.064078 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.037579 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.048239 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.049901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197055 Printed all double excitations greater than 0.034197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0601 % Double Excitation Contribution (+/-): 0.5996 % / 2.3403 % ||T1||/||T2|| : 5.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.419657 | | 3 1 | 2 4 | 47 | | 0.856699 | | 3 1 | 4 4 | 49 | | -0.230882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.057834 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.043165 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.043494 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.037919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.034292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3857 % Double Excitation Contribution (+/-): 0.5573 % / 2.0570 % ||T1||/||T2|| : 6.1034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.975141 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.060026 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.035763 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.045406 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.048787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.032337 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3394263632 9.2362611795 2 0.4699224434 12.7872401576 3 0.4712943677 12.8245721148 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.014911878755157 @@ 4 2 -105.884415798486387 @@ 4 3 -105.883043874260707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2512 % Double Excitation Contribution : 8.7488 % ||T1||/||T2|| : 3.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.949922 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.062835 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.132299 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.077206 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.101211 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.095703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6970 % Double Excitation Contribution : 9.3030 % ||T1||/||T2|| : 3.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.611866 | | 2 3 | 2 1 | 41 | | 0.267110 | | 3 2 | 1 1 | 25 | | 0.611866 | | 3 2 | 2 1 | 26 | | 0.267110 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.085751 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.066254 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.063195 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.085751 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.066254 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.063195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.190470 Printed all double excitations greater than 0.061002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7627 % Double Excitation Contribution : 9.2373 % ||T1||/||T2|| : 3.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.614659 | | 2 3 | 2 1 | 41 | | 0.262024 | | 3 2 | 1 1 | 25 | | -0.614659 | | 3 2 | 2 1 | 26 | | -0.262024 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.086334 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.066669 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.063595 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.086334 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.066669 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.063595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.190539 Printed all double excitations greater than 0.060786 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3405669667 9.2672985792 2 0.4685324724 12.7494171213 3 0.4712301931 12.8228258371 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.013771275267757 @@ 4 2 -105.885805769535722 @@ 4 3 -105.883108048787307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1801 % Double Excitation Contribution (+/-): 0.6060 % / 2.2139 % ||T1||/||T2|| : 5.8705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.980389 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.064578 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.037526 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.050063 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.050033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.033585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1758 % Double Excitation Contribution (+/-): 1.4553 % / 2.3689 % ||T1||/||T2|| : 5.0149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.622627 | | 2 3 | 2 1 | 41 | | 0.286674 | | 3 2 | 1 1 | 25 | | 0.622627 | | 3 2 | 2 1 | 26 | | 0.286674 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.043477 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.043477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0626 % Double Excitation Contribution (+/-): 1.4972 % / 2.4402 % ||T1||/||T2|| : 4.9394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.632091 | | 2 3 | 2 1 | 41 | | 0.269923 | | 3 2 | 1 1 | 25 | | -0.632091 | | 3 2 | 2 1 | 26 | | -0.269923 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.044383 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.044383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196023 Printed all double excitations greater than 0.039686 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -106.3543382419349541 Iter. 1: Coupled cluster CCSD energy : -106.3428371138486597 Iter. 2: Coupled cluster CCSD energy : -106.3463454131334203 Iter. 3: Coupled cluster CCSD energy : -106.3486904693245805 Iter. 4: Coupled cluster CCSD energy : -106.3482754307481599 Iter. 5: Coupled cluster CCSD energy : -106.3479254094702213 Iter. 6: Coupled cluster CCSD energy : -106.3478523557725026 Iter. 7: Coupled cluster CCSD energy : -106.3478309135455930 Iter. 8: Coupled cluster CCSD energy : -106.3478303312241735 Iter. 9: Coupled cluster CCSD energy : -106.3478367700699039 Iter. 10: Coupled cluster CCSD energy : -106.3478354398123855 Iter. 11: Coupled cluster CCSD energy : -106.3478358341118337 Iter. 12: Coupled cluster CCSD energy : -106.3478361426154919 Iter. 13: Coupled cluster CCSD energy : -106.3478358107747681 Iter. 14: Coupled cluster CCSD energy : -106.3478356455551506 Iter. 15: Coupled cluster CCSD energy : -106.3478356005333438 Iter. 16: Coupled cluster CCSD energy : -106.3478356377093945 Iter. 17: Coupled cluster CCSD energy : -106.3478356372422411 CCSD energy converged to within 0.10D-07 is -106.347835637242 Final 2-norm of the CC vector function: 1.51346779D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0238536021 Total RSTAR energy: -106.3543382419 Total CCSD energy: -106.3478356372 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1665022946 4.5307579115 2 0.2357782065 6.4158513661 3 0.2873417024 7.8189654642 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.181333342594598 @@ 1 2 -106.112057430715268 @@ 1 3 -106.060493934818922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9115 % Double Excitation Contribution : 6.0885 % ||T1||/||T2|| : 3.9274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.771049 | | 1 1 | 2 4 | 86 | | -0.254585 | | 1 1 | 3 4 | 87 | | 0.449785 | | 1 1 | 4 4 | 88 | | -0.215035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.064721 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.059056 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.099136 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.062065 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.052835 | | 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | 0.050700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193816 Printed all double excitations greater than 0.049350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7275 % Double Excitation Contribution : 5.2725 % ||T1||/||T2|| : 4.2387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.849413 | | 1 1 | 3 4 | 87 | | 0.280149 | | 1 1 | 4 4 | 88 | | 0.277190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.057069 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.045983 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.084973 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.059556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.194656 Printed all double excitations greater than 0.045924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9648 % Double Excitation Contribution : 5.0352 % ||T1||/||T2|| : 4.3428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.553791 | | 1 1 | 3 4 | 87 | | 0.724634 | | 1 1 | 4 4 | 88 | | -0.247228 | | 1 1 | 7 4 | 91 | | -0.203522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.046971 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.054112 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.055658 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.054951 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.057273 | | 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | 0.049841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194900 Printed all double excitations greater than 0.044879 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1378743649 3.7517523166 2 0.2292588351 6.2384502444 3 0.2819601947 7.6725271913 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.209961272319688 @@ 1 2 -106.118576802181721 @@ 1 3 -106.065875442492498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8500 % Double Excitation Contribution (+/-): 0.2772 % / 0.8728 % ||T1||/||T2|| : 9.2712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.739014 | | 1 1 | 2 4 | 86 | | -0.284690 | | 1 1 | 3 4 | 87 | | 0.507535 | | 1 1 | 4 4 | 88 | | -0.225674 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.026050 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.023060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4216 % Double Excitation Contribution (+/-): 0.2943 % / 1.2841 % ||T1||/||T2|| : 7.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.199014 | | 1 1 | 2 4 | 86 | | 0.830003 | | 1 1 | 3 4 | 87 | | 0.324577 | | 1 1 | 4 4 | 88 | | 0.285546 | | 1 1 | 6 4 | 90 | | -0.237028 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.037490 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.036006 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.030451 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.028406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3419 % Double Excitation Contribution (+/-): 0.2940 % / 1.3641 % ||T1||/||T2|| : 7.7013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.628267 | | 1 1 | 3 4 | 87 | | 0.689596 | | 1 1 | 4 4 | 88 | | -0.217079 | | 1 1 | 7 4 | 91 | | -0.229013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.051716 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.026872 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.028409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025753 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286040823 6.2206335157 2 0.3140369344 8.5453796769 3 0.3721969069 10.1279930355 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.119231554931929 @@ 2 2 -106.033798702883743 @@ 2 3 -105.975638730338389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5787 % Double Excitation Contribution : 5.4213 % ||T1||/||T2|| : 4.1768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.833734 | | 2 1 | 2 4 | 47 | | 0.471224 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.069385 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.061756 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.070456 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.057002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5706 % Double Excitation Contribution : 5.4294 % ||T1||/||T2|| : 4.1735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.482351 | | 2 1 | 2 4 | 47 | | 0.804898 | | 2 1 | 4 4 | 49 | | -0.237170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.068291 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.065329 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.064513 | | 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | 0.053166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194495 Printed all double excitations greater than 0.046602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5777 % Double Excitation Contribution : 5.4223 % ||T1||/||T2|| : 4.1764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.957678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.067850 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.076097 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.052369 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.065645 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.085502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194502 Printed all double excitations greater than 0.046572 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259107249 6.1473435332 2 0.3111735880 8.4674640584 3 0.3690753539 10.0430512561 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.121924912311812 @@ 2 2 -106.036662049267917 @@ 2 3 -105.978760283391679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3850 % Double Excitation Contribution (+/-): 0.2800 % / 1.3350 % ||T1||/||T2|| : 7.8051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.833169 | | 2 1 | 2 4 | 47 | | 0.502299 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.033433 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.030202 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.035216 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | -0.028506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3681 % Double Excitation Contribution (+/-): 0.2858 % / 1.3461 % ||T1||/||T2|| : 7.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.517861 | | 2 1 | 2 4 | 47 | | 0.800384 | | 2 1 | 4 4 | 49 | | -0.256802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.032091 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.028915 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.032191 | | 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.026668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3962 % Double Excitation Contribution (+/-): 0.2804 % / 1.3234 % ||T1||/||T2|| : 7.8328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.974752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.033111 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.037543 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.033304 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.040164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025328 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286040823 6.2206335157 2 0.3140369344 8.5453796769 3 0.3721969069 10.1279930355 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.119231554931929 @@ 3 2 -106.033798702883729 @@ 3 3 -105.975638730338403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5787 % Double Excitation Contribution : 5.4213 % ||T1||/||T2|| : 4.1768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.833734 | | 3 1 | 2 4 | 47 | | 0.471224 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.069385 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.061756 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.070456 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.057002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194503 Printed all double excitations greater than 0.046567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5706 % Double Excitation Contribution : 5.4294 % ||T1||/||T2|| : 4.1735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.482351 | | 3 1 | 2 4 | 47 | | 0.804898 | | 3 1 | 4 4 | 49 | | -0.237170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.068291 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.065329 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.064513 | | 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | 0.053166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194495 Printed all double excitations greater than 0.046602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5777 % Double Excitation Contribution : 5.4223 % ||T1||/||T2|| : 4.1764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.957678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.067850 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.076097 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.052369 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.065645 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.085502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194502 Printed all double excitations greater than 0.046572 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259107249 6.1473435332 2 0.3111735880 8.4674640584 3 0.3690753539 10.0430512561 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.121924912311812 @@ 3 2 -106.036662049267917 @@ 3 3 -105.978760283391679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3850 % Double Excitation Contribution (+/-): 0.2800 % / 1.3350 % ||T1||/||T2|| : 7.8051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.833169 | | 3 1 | 2 4 | 47 | | 0.502299 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.033433 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.030202 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.035216 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | -0.028506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3681 % Double Excitation Contribution (+/-): 0.2858 % / 1.3461 % ||T1||/||T2|| : 7.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.517861 | | 3 1 | 2 4 | 47 | | 0.800384 | | 3 1 | 4 4 | 49 | | -0.256802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.032091 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.028915 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.032191 | | 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.026668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3962 % Double Excitation Contribution (+/-): 0.2804 % / 1.3234 % ||T1||/||T2|| : 7.8328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.974752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.033111 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.037543 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.033304 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.040164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025328 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3653183778 9.9408187364 2 0.5120846744 13.9345328222 3 0.5138716130 13.9831578953 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.982517259474136 @@ 4 2 -105.835750962877171 @@ 4 3 -105.833964024266805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6435 % Double Excitation Contribution : 5.3565 % ||T1||/||T2|| : 4.2035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.965865 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.047389 | | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.065220 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.078333 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.050538 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.070706 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.079050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194570 Printed all double excitations greater than 0.046288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1651 % Double Excitation Contribution : 4.8349 % ||T1||/||T2|| : 4.4365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.588924 | | 2 3 | 2 1 | 41 | | 0.332879 | | 3 2 | 1 1 | 25 | | 0.588924 | | 3 2 | 2 1 | 26 | | 0.332879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.010780 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.010780 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.013836 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013748 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013748 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.013836 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.009527 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.009092 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.014167 | | 4 1 1 1 | 2 9 4 3 | 20 65 | 12312 | 0.009512 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.010065 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.012670 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.011563 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.026008 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.018953 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.033798 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.017970 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033823 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.016858 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008875 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.021800 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.012667 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.021490 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.019510 | | 4 1 1 1 | 5 12 4 3 | 23 68 | 12477 | 0.015551 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.013735 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.016518 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015227 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.038749 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.024527 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.035455 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013619 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.039014 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.024886 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.030325 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018976 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.016702 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.017970 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.033823 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.016858 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008875 | | 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.009010 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.013735 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.016518 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015227 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.038749 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.024527 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.035455 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.010032 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.021588 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.015688 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.027009 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.015009 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.026107 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.013624 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.015891 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.010292 | | 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | 0.009010 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.009527 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009092 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.010032 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.021588 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.015688 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.027009 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.015706 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.010236 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.019787 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009097 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019252 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | 0.013619 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.039014 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.024886 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.030325 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018976 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.016702 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.015706 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.010236 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.019787 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.009097 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019252 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014167 | | 2 1 3 1 | 5 20 1 4 | 44 104 | 14442 | 0.009512 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.010065 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.012670 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.015009 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.026107 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.013624 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.011563 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.026008 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.018953 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.033798 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | -0.021800 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | 0.012667 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.021490 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019510 | | 2 1 3 1 | 8 23 1 4 | 47 107 | 14607 | 0.015551 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015891 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.010292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.008795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2975 % Double Excitation Contribution : 4.7025 % ||T1||/||T2|| : 4.5017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.592445 | | 2 3 | 2 1 | 41 | | 0.328510 | | 3 2 | 1 1 | 25 | | -0.592445 | | 3 2 | 2 1 | 26 | | -0.328510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.010843 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.010843 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.013949 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.013949 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013949 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.013949 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.009521 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.009136 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.014210 | | 4 1 1 1 | 2 9 4 3 | 20 65 | 12312 | -0.009564 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.010121 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.012725 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.009934 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.025169 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.018756 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.033664 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.018003 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033885 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.016912 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008896 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.021602 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.012521 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.021331 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.019242 | | 4 1 1 1 | 5 12 4 3 | 23 68 | 12477 | -0.015435 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.013049 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.016051 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015158 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.038999 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.024677 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.035696 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | 0.013709 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.039251 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.025054 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | 0.030491 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019088 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.016793 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | 0.018003 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.033885 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.016912 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008896 | | 4 1 1 1 | 2 24 1 4 | 2 108 | 14616 | 0.008877 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.013049 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.016051 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015158 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.038999 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.024677 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.035696 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.009934 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.021502 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.015677 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.027082 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.015063 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026295 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.013726 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015655 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.010158 | | 3 1 2 1 | 8 12 1 3 | 32 68 | 12486 | -0.008877 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.009521 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.009136 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.009934 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | -0.021502 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.015677 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.027082 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.013049 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.009311 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.018761 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.008787 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.018703 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.013709 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.039251 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.025054 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.030491 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.019088 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.016793 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.013049 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.009311 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.018761 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.008787 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.018703 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.014210 | | 2 1 3 1 | 5 20 1 4 | 44 104 | 14442 | 0.009564 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | -0.010121 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | 0.012725 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | 0.015063 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.026295 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | -0.013726 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.009934 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | -0.025169 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.018756 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.033664 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | -0.021602 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | 0.012521 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.021331 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.019242 | | 2 1 3 1 | 8 23 1 4 | 47 107 | 14607 | 0.015435 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015655 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.010158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195241 Printed all double excitations greater than 0.008674 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3654378677 9.9440702240 2 0.5087693479 13.8443182011 3 0.5135146743 13.9734451011 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.982397769499514 @@ 4 2 -105.839066289300064 @@ 4 3 -105.834320962895134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3370 % Double Excitation Contribution (+/-): 0.2993 % / 1.3638 % ||T1||/||T2|| : 7.6897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.984638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.033121 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.038975 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.035407 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.040221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2981 % Double Excitation Contribution (+/-): 0.5184 % / 1.1835 % ||T1||/||T2|| : 7.5999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.583225 | | 2 3 | 2 1 | 41 | | 0.355328 | | 3 2 | 1 1 | 25 | | 0.583225 | | 3 2 | 2 1 | 26 | | 0.355328 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.005326 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.005326 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006776 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006859 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006859 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006776 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005608 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006997 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.006267 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.012294 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.009183 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.016552 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008851 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016732 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.008348 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.008855 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.012048 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.007001 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.009039 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.011763 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008938 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010518 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | 0.006611 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.008418 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005416 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.005705 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.008161 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006714 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008016 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.016194 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.019373 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010294 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.012254 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.014680 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.017692 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.005339 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006860 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.016837 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019340 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.009890 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.012388 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.012979 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.015028 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007325 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009405 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.007108 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.008272 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008851 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016732 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.008348 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.006641 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005416 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008161 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008016 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.016194 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.019373 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.010294 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.012254 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.014680 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.017692 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.006641 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.009959 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.005969 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.007518 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.010630 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.013139 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.006318 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.007372 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010619 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012882 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.005754 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.006733 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007295 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008538 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.005530 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.009959 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.007518 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.013139 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.006855 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010041 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010245 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.005339 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006860 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.016837 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.019340 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.009890 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.012388 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.012979 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015028 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007325 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009405 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.007108 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.008272 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.006855 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010041 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010245 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005608 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006997 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006267 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007372 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012882 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.006733 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.012294 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.009183 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.016552 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.008855 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.012048 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.007001 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.009039 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.011763 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008938 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010518 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | 0.006611 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.008418 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007295 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008538 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.005530 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.005969 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006318 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010619 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006714 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.010630 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005705 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.005754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.005218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2464 % Double Excitation Contribution (+/-): 0.5301 % / 1.2235 % ||T1||/||T2|| : 7.4851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.600167 | | 2 3 | 2 1 | 41 | | 0.335301 | | 3 2 | 1 1 | 25 | | -0.600167 | | 3 2 | 2 1 | 26 | | -0.335301 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.005509 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.005509 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007004 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007004 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007004 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007004 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005784 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007211 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006446 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.005822 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013160 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.009616 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017187 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009146 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017262 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.008608 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.008259 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.011288 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.006534 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.008518 | | 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.011040 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008343 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009834 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | -0.006251 | | 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.007911 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.005334 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.005777 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.007821 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006707 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007456 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.016667 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.019886 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010604 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.012586 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.015103 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.018141 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.005521 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007020 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.017329 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.019891 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | 0.010164 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.012703 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.013348 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.015456 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007537 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009675 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.007313 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.008511 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.009146 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017262 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.008608 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.007104 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005334 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.007821 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007456 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.016667 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.019886 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.010604 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.012586 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.015103 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.018141 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007104 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010358 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.006323 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.007795 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011208 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.013538 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006683 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007603 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011116 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013201 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.006013 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.006908 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006825 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008016 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.010358 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.007795 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.013538 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007684 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.009852 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009781 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005521 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007020 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.017329 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.019891 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.010164 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.012703 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013348 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.015456 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007537 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009675 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.007313 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.008511 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.007684 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009852 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009781 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005784 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007211 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006446 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.007603 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013201 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.006908 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.005822 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.013160 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.009616 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.017187 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.008259 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011288 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.006534 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | -0.008518 | | 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | 0.011040 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008343 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009834 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | 0.006251 | | 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.007911 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006825 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008016 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.006323 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.006683 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011116 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006707 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011208 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005777 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.006013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.005297 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -106.3478356372422411 Iter. 1: Coupled cluster CC3 energy : -106.3582377590600885 Iter. 2: Coupled cluster CC3 energy : -106.3573727137259652 Iter. 3: Coupled cluster CC3 energy : -106.3575362400688391 Iter. 4: Coupled cluster CC3 energy : -106.3576506203462486 Iter. 5: Coupled cluster CC3 energy : -106.3576802395166823 Iter. 6: Coupled cluster CC3 energy : -106.3576771797741571 Iter. 7: Coupled cluster CC3 energy : -106.3576852450261612 Iter. 8: Coupled cluster CC3 energy : -106.3576885626667092 Iter. 9: Coupled cluster CC3 energy : -106.3576875414446192 Iter. 10: Coupled cluster CC3 energy : -106.3576878035482309 Iter. 11: Coupled cluster CC3 energy : -106.3576878184402545 Iter. 12: Coupled cluster CC3 energy : -106.3576877873278761 Iter. 13: Coupled cluster CC3 energy : -106.3576878209128580 Iter. 14: Coupled cluster CC3 energy : -106.3576878369240006 Iter. 15: Coupled cluster CC3 energy : -106.3576878395578547 CC3 energy converged to within 0.10D-07 is -106.357687839558 Final 2-norm of the CC vector function: 1.02308447D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0238536021 Total RSTAR energy: -106.3478356372 Total CC3 energy: -106.3576878396 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.287342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1636022579 4.4518438983 2 0.2348214467 6.3898166079 3 0.2867466549 7.8027733980 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.194085581622105 @@ 1 2 -106.122866392821834 @@ 1 3 -106.070941184637491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1099 % Double Excitation Contribution : 11.8901 % ||T1||/||T2|| : 2.7222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.747493 | | 1 1 | 2 4 | 86 | | -0.239936 | | 1 1 | 3 4 | 87 | | 0.442553 | | 1 1 | 4 4 | 88 | | -0.199315 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.109974 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.097311 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.162239 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084719 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.079230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.187734 Printed all double excitations greater than 0.068964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1779 % Double Excitation Contribution : 9.8221 % ||T1||/||T2|| : 3.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.827583 | | 1 1 | 3 4 | 87 | | 0.276259 | | 1 1 | 4 4 | 88 | | 0.276670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.100058 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.070588 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.075458 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.071526 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.065192 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.120616 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.069919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.189924 Printed all double excitations greater than 0.062681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8178 % Double Excitation Contribution : 9.1822 % ||T1||/||T2|| : 3.1449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.542904 | | 1 1 | 3 4 | 87 | | 0.707613 | | 1 1 | 4 4 | 88 | | -0.237186 | | 1 1 | 7 4 | 91 | | -0.202071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.084511 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.081407 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.070297 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.090222 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.062180 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.074878 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.084347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190597 Printed all double excitations greater than 0.060604 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= 0.286747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163604 4.451900 2 0.234822 6.389835 3 0.286747 7.802770 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.070941292377796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1099 % Double Excitation Contribution : 11.8901 % ||T1||/||T2|| : 2.7222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.747494 | | 1 1 | 2 4 | 86 | | -0.239935 | | 1 1 | 3 4 | 87 | | 0.442552 | | 1 1 | 4 4 | 88 | | -0.199314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.109974 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.097311 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.162239 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084719 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.079230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.187734 Printed all double excitations greater than 0.068964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1779 % Double Excitation Contribution : 9.8221 % ||T1||/||T2|| : 3.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.827583 | | 1 1 | 3 4 | 87 | | 0.276258 | | 1 1 | 4 4 | 88 | | 0.276670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.100058 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.070587 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.075458 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.071526 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.065192 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.120616 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.069919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.189924 Printed all double excitations greater than 0.062681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8178 % Double Excitation Contribution : 9.1822 % ||T1||/||T2|| : 3.1449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.542901 | | 1 1 | 3 4 | 87 | | 0.707614 | | 1 1 | 4 4 | 88 | | -0.237186 | | 1 1 | 7 4 | 91 | | -0.202071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.084510 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.081406 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.070297 | | 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.090222 | | 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.062180 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | -0.074879 | | 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.084347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190597 Printed all double excitations greater than 0.060604 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= 0.234822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163720 4.455051 2 0.234882 6.391468 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.122805695940656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3471 % Double Excitation Contribution : 11.6529 % ||T1||/||T2|| : 2.7535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.748440 | | 1 1 | 2 4 | 86 | | -0.240609 | | 1 1 | 3 4 | 87 | | 0.442929 | | 1 1 | 4 4 | 88 | | -0.199878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.108202 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.095877 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.159932 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.084086 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.078364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.187986 Printed all double excitations greater than 0.068273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3548 % Double Excitation Contribution : 9.6452 % ||T1||/||T2|| : 3.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.828368 | | 1 1 | 3 4 | 87 | | 0.276608 | | 1 1 | 4 4 | 88 | | 0.276743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.098357 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.069523 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.074368 | | 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.070379 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.064289 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.119571 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | 0.069730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.190110 Printed all double excitations greater than 0.062114 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163862 4.458925 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163862 4.458915 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 -106.193825719157942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6383 % Double Excitation Contribution : 11.3617 % ||T1||/||T2|| : 2.7931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.749541 | | 1 1 | 2 4 | 86 | | -0.241154 | | 1 1 | 3 4 | 87 | | 0.443549 | | 1 1 | 4 4 | 88 | | -0.200682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.105995 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.094051 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.157093 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.083258 | | 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.077306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.188296 Printed all double excitations greater than 0.067414 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.281960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1423293574 3.8729788293 2 0.2304092651 6.2697550377 3 0.2821177022 7.6768131862 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.215358482131890 @@ 1 2 -106.127278574476321 @@ 1 3 -106.075570137386393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2249 % Double Excitation Contribution (+/-): 0.4318 % / 1.3433 % ||T1||/||T2|| : 7.4387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.738755 | | 1 1 | 2 4 | 86 | | -0.283330 | | 1 1 | 3 4 | 87 | | 0.502874 | | 1 1 | 4 4 | 88 | | -0.226439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038520 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.027838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9524 % Double Excitation Contribution (+/-): 0.5069 % / 2.5407 % ||T1||/||T2|| : 5.6403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.828852 | | 1 1 | 3 4 | 87 | | 0.311486 | | 1 1 | 4 4 | 88 | | 0.287596 | | 1 1 | 6 4 | 90 | | -0.230303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.067283 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.062295 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7437 % Double Excitation Contribution (+/-): 0.5228 % / 2.7334 % ||T1||/||T2|| : 5.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.614638 | | 1 1 | 3 4 | 87 | | 0.691960 | | 1 1 | 4 4 | 88 | | -0.215457 | | 1 1 | 7 4 | 91 | | -0.229187 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.089652 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038694 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | -0.040224 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.041251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036090 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= 0.282118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142330 3.873006 2 0.230411 6.269789 3 0.282119 7.676848 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.075568840004252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2249 % Double Excitation Contribution (+/-): 0.4318 % / 1.3433 % ||T1||/||T2|| : 7.4387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.738755 | | 1 1 | 2 4 | 86 | | -0.283331 | | 1 1 | 3 4 | 87 | | 0.502874 | | 1 1 | 4 4 | 88 | | -0.226440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038520 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.027838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9524 % Double Excitation Contribution (+/-): 0.5069 % / 2.5407 % ||T1||/||T2|| : 5.6403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.828851 | | 1 1 | 3 4 | 87 | | 0.311487 | | 1 1 | 4 4 | 88 | | 0.287595 | | 1 1 | 6 4 | 90 | | -0.230303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.067283 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.062295 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7437 % Double Excitation Contribution (+/-): 0.5228 % / 2.7334 % ||T1||/||T2|| : 5.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | -0.614639 | | 1 1 | 3 4 | 87 | | 0.691960 | | 1 1 | 4 4 | 88 | | -0.215456 | | 1 1 | 7 4 | 91 | | -0.229187 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.089652 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038694 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | -0.040224 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.041251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036090 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= 0.230411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142238 3.870502 2 0.230403 6.269584 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.127284864832902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2438 % Double Excitation Contribution (+/-): 0.4270 % / 1.3292 % ||T1||/||T2|| : 7.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.738858 | | 1 1 | 2 4 | 86 | | -0.283347 | | 1 1 | 3 4 | 87 | | 0.502914 | | 1 1 | 4 4 | 88 | | -0.226424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.038142 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.027742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0112 % Double Excitation Contribution (+/-): 0.4993 % / 2.4896 % ||T1||/||T2|| : 5.6972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 86 | | 0.829022 | | 1 1 | 3 4 | 87 | | 0.311754 | | 1 1 | 4 4 | 88 | | 0.287566 | | 1 1 | 6 4 | 90 | | -0.230378 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.066111 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.061306 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.043458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034577 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142097 3.866666 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142097 3.866644 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.215591266744426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2738 % Double Excitation Contribution (+/-): 0.4194 % / 1.3068 % ||T1||/||T2|| : 7.5453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.738975 | | 1 1 | 2 4 | 86 | | -0.283327 | | 1 1 | 3 4 | 87 | | 0.503072 | | 1 1 | 4 4 | 88 | | -0.226377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037540 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | 0.027584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026277 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.372197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2282634194 6.2113636053 2 0.3135845503 8.5330696807 3 0.3719472554 10.1211996732 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.129424420197893 @@ 2 2 -106.044103289252263 @@ 2 3 -105.985740584133055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3932 % Double Excitation Contribution : 10.6068 % ||T1||/||T2|| : 2.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.808581 | | 2 1 | 2 4 | 47 | | 0.461765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.067787 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.122363 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.075702 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.106054 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.101885 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.066993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.189096 Printed all double excitations greater than 0.065136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5525 % Double Excitation Contribution : 10.4475 % ||T1||/||T2|| : 2.9277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.469418 | | 2 1 | 2 4 | 47 | | 0.782185 | | 2 1 | 4 4 | 49 | | -0.232664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.114197 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.067928 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.103384 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.090240 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.071736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189264 Printed all double excitations greater than 0.064645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1082 % Double Excitation Contribution : 9.8918 % ||T1||/||T2|| : 3.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.934531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.078388 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.127089 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.083244 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.106570 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.117201 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.064518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.189851 Printed all double excitations greater than 0.062903 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= 0.371947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228264 6.211386 2 0.313585 8.533089 3 0.371948 10.121211 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.985740153743748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3932 % Double Excitation Contribution : 10.6068 % ||T1||/||T2|| : 2.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.808580 | | 2 1 | 2 4 | 47 | | 0.461766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.067787 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.122363 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.075702 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.106054 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.101885 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.066993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.189096 Printed all double excitations greater than 0.065136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5525 % Double Excitation Contribution : 10.4475 % ||T1||/||T2|| : 2.9277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.469419 | | 2 1 | 2 4 | 47 | | 0.782185 | | 2 1 | 4 4 | 49 | | -0.232664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.114197 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.067928 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.103384 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.090240 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.071736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189264 Printed all double excitations greater than 0.064645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1082 % Double Excitation Contribution : 9.8918 % ||T1||/||T2|| : 3.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.934531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.078388 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.127089 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.083244 | | 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.106570 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.117201 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.064518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.189851 Printed all double excitations greater than 0.062903 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= 0.313585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228333 6.213266 2 0.313651 8.534865 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.044037303759936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6318 % Double Excitation Contribution : 10.3682 % ||T1||/||T2|| : 2.9402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.809709 | | 2 1 | 2 4 | 47 | | 0.462300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.066785 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.119941 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.074364 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.104129 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.100799 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.066798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.189348 Printed all double excitations greater than 0.064399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7756 % Double Excitation Contribution : 10.2244 % ||T1||/||T2|| : 2.9632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.470133 | | 2 1 | 2 4 | 47 | | 0.783111 | | 2 1 | 4 4 | 49 | | -0.232853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.112330 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.066884 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.101975 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.089430 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.070095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189500 Printed all double excitations greater than 0.063951 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228418 6.215565 Converged root to diff. -0.000085 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.129270007680631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9409 % Double Excitation Contribution : 10.0591 % ||T1||/||T2|| : 2.9902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.811250 | | 2 1 | 2 4 | 47 | | 0.462843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.065436 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.116805 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.072626 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.101619 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.099363 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | 0.066532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.189674 Printed all double excitations greater than 0.063432 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.369075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2264176820 6.1611385367 2 0.3114440153 8.4748227606 3 0.3698155953 10.0631942495 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.131270157562909 @@ 2 2 -106.046243824243092 @@ 2 3 -105.987872244297151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7618 % Double Excitation Contribution (+/-): 0.4850 % / 2.7533 % ||T1||/||T2|| : 5.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828166 | | 2 1 | 2 4 | 47 | | 0.495917 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.061916 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.038309 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.053630 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.052067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7769 % Double Excitation Contribution (+/-): 0.5039 % / 2.7193 % ||T1||/||T2|| : 5.4796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.507562 | | 2 1 | 2 4 | 47 | | 0.797544 | | 2 1 | 4 4 | 49 | | -0.255585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.056036 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.049328 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.046256 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.039662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9991 % Double Excitation Contribution (+/-): 0.4680 % / 2.5329 % ||T1||/||T2|| : 5.6854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.968414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.039250 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.064863 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.040623 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.055507 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.057151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034646 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= 0.369816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226424 6.161306 2 0.311450 8.474986 3 0.369821 10.063343 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.987866786623272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7618 % Double Excitation Contribution (+/-): 0.4850 % / 2.7533 % ||T1||/||T2|| : 5.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828161 | | 2 1 | 2 4 | 47 | | 0.495924 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.061916 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.038309 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.053629 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.052067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7769 % Double Excitation Contribution (+/-): 0.5039 % / 2.7193 % ||T1||/||T2|| : 5.4796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.507572 | | 2 1 | 2 4 | 47 | | 0.797538 | | 2 1 | 4 4 | 49 | | -0.255584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.056035 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.049327 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.046256 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.039663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9991 % Double Excitation Contribution (+/-): 0.4680 % / 2.5329 % ||T1||/||T2|| : 5.6854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 48 | | 0.968414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.039250 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.064863 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.040623 | | 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.055507 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.057150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034646 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= 0.311450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226449 6.162004 2 0.311482 8.475853 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.046205964032083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8387 % Double Excitation Contribution (+/-): 0.4765 % / 2.6848 % ||T1||/||T2|| : 5.5347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828414 | | 2 1 | 2 4 | 47 | | 0.496237 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.060571 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.037560 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.052597 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.051476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8492 % Double Excitation Contribution (+/-): 0.4947 % / 2.6561 % ||T1||/||T2|| : 5.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.508089 | | 2 1 | 2 4 | 47 | | 0.797642 | | 2 1 | 4 4 | 49 | | -0.255611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.055041 | | 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.048513 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.045798 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | -0.038771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035501 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226506 6.163551 Converged root to diff. -0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.131181500919269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9400 % Double Excitation Contribution (+/-): 0.4652 % / 2.5948 % ||T1||/||T2|| : 5.6285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828835 | | 2 1 | 2 4 | 47 | | 0.496465 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.058820 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.036581 | | 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.051224 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.050684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034986 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.372197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2282634194 6.2113636053 2 0.3135845503 8.5330696807 3 0.3719472554 10.1211996732 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.129424420197893 @@ 3 2 -106.044103289252249 @@ 3 3 -105.985740584133069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3932 % Double Excitation Contribution : 10.6068 % ||T1||/||T2|| : 2.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.808581 | | 3 1 | 2 4 | 47 | | 0.461765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.067787 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.122363 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.075702 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.106054 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.101885 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.066993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.189096 Printed all double excitations greater than 0.065136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5525 % Double Excitation Contribution : 10.4475 % ||T1||/||T2|| : 2.9277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.469418 | | 3 1 | 2 4 | 47 | | 0.782185 | | 3 1 | 4 4 | 49 | | -0.232664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.114197 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.067928 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.103384 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.090240 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.071736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189264 Printed all double excitations greater than 0.064645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1082 % Double Excitation Contribution : 9.8918 % ||T1||/||T2|| : 3.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.934531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.078388 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.127089 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.083244 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.106570 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.117201 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.064518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.189851 Printed all double excitations greater than 0.062903 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= 0.371947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228264 6.211386 2 0.313585 8.533089 3 0.371948 10.121211 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.985740153743762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3932 % Double Excitation Contribution : 10.6068 % ||T1||/||T2|| : 2.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.808580 | | 3 1 | 2 4 | 47 | | 0.461766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.067787 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.122363 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.075702 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.106054 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.101885 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.066993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.189096 Printed all double excitations greater than 0.065136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5525 % Double Excitation Contribution : 10.4475 % ||T1||/||T2|| : 2.9277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.469419 | | 3 1 | 2 4 | 47 | | 0.782185 | | 3 1 | 4 4 | 49 | | -0.232664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.114197 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.067928 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.103384 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.090240 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.071736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189264 Printed all double excitations greater than 0.064645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1082 % Double Excitation Contribution : 9.8918 % ||T1||/||T2|| : 3.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.934531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | 0.078388 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.127089 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.083244 | | 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.106570 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.117201 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.064518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.189851 Printed all double excitations greater than 0.062903 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= 0.313585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228333 6.213266 2 0.313651 8.534865 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.044037303759936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6318 % Double Excitation Contribution : 10.3682 % ||T1||/||T2|| : 2.9402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.809709 | | 3 1 | 2 4 | 47 | | 0.462300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.066785 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.119941 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.074364 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.104129 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.100799 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.066798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.189348 Printed all double excitations greater than 0.064399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7756 % Double Excitation Contribution : 10.2244 % ||T1||/||T2|| : 2.9632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.470133 | | 3 1 | 2 4 | 47 | | 0.783111 | | 3 1 | 4 4 | 49 | | -0.232853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.112330 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.066884 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.101975 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.089430 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.070095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189500 Printed all double excitations greater than 0.063951 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228418 6.215565 Converged root to diff. -0.000085 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.129270007680631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9409 % Double Excitation Contribution : 10.0591 % ||T1||/||T2|| : 2.9902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.811250 | | 3 1 | 2 4 | 47 | | 0.462843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.065436 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.116805 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.072626 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.101619 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.099363 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | 0.066532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.189674 Printed all double excitations greater than 0.063432 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.369075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2264176820 6.1611385367 2 0.3114440153 8.4748227606 3 0.3698155953 10.0631942495 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.131270157562909 @@ 3 2 -106.046243824243092 @@ 3 3 -105.987872244297165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7618 % Double Excitation Contribution (+/-): 0.4850 % / 2.7533 % ||T1||/||T2|| : 5.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828166 | | 3 1 | 2 4 | 47 | | 0.495917 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.061916 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.038309 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.053630 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.052067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7769 % Double Excitation Contribution (+/-): 0.5039 % / 2.7193 % ||T1||/||T2|| : 5.4796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.507562 | | 3 1 | 2 4 | 47 | | 0.797544 | | 3 1 | 4 4 | 49 | | -0.255585 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.056036 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.049328 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.046256 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.039662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9991 % Double Excitation Contribution (+/-): 0.4680 % / 2.5329 % ||T1||/||T2|| : 5.6854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.968414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.039250 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.064863 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.040623 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.055507 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.057151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034646 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= 0.369816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226424 6.161306 2 0.311450 8.474986 3 0.369821 10.063343 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.987866786623286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7618 % Double Excitation Contribution (+/-): 0.4850 % / 2.7533 % ||T1||/||T2|| : 5.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828161 | | 3 1 | 2 4 | 47 | | 0.495924 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.061916 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.038309 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.053629 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.052067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7769 % Double Excitation Contribution (+/-): 0.5039 % / 2.7193 % ||T1||/||T2|| : 5.4796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.507572 | | 3 1 | 2 4 | 47 | | 0.797538 | | 3 1 | 4 4 | 49 | | -0.255584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.056035 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.049327 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.046256 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.039663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9991 % Double Excitation Contribution (+/-): 0.4680 % / 2.5329 % ||T1||/||T2|| : 5.6854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 48 | | 0.968414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | -0.039250 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.064863 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.040623 | | 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.055507 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.057150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034646 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= 0.311450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226449 6.162004 2 0.311482 8.475853 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.046205964032083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8387 % Double Excitation Contribution (+/-): 0.4765 % / 2.6848 % ||T1||/||T2|| : 5.5347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828414 | | 3 1 | 2 4 | 47 | | 0.496237 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.060571 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.037560 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.052597 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.051476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8492 % Double Excitation Contribution (+/-): 0.4947 % / 2.6561 % ||T1||/||T2|| : 5.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.508089 | | 3 1 | 2 4 | 47 | | 0.797642 | | 3 1 | 4 4 | 49 | | -0.255611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.055041 | | 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.048513 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.045798 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | -0.038771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035501 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226506 6.163551 Converged root to diff. -0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.131181500919269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9400 % Double Excitation Contribution (+/-): 0.4652 % / 2.5948 % ||T1||/||T2|| : 5.6285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828835 | | 3 1 | 2 4 | 47 | | 0.496465 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.058820 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.036581 | | 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.051224 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.050684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034986 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.513872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3650456143 9.9333964642 2 0.5064045169 13.7799678738 3 0.5082503513 13.8301955842 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.992642225283731 @@ 4 2 -105.851283322704560 @@ 4 3 -105.849437488254424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3874 % Double Excitation Contribution : 10.6126 % ||T1||/||T2|| : 2.9022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.938665 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.073539 | | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.076827 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.139351 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.085882 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.120760 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.114918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.189090 Printed all double excitations greater than 0.065154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7195 % Double Excitation Contribution : 11.2805 % ||T1||/||T2|| : 2.8044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.571928 | | 2 3 | 2 1 | 41 | | 0.318748 | | 3 2 | 1 1 | 25 | | 0.571928 | | 3 2 | 2 1 | 26 | | 0.318748 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.092628 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.080948 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.092628 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.080948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.188382 Printed all double excitations greater than 0.067173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8215 % Double Excitation Contribution : 11.1785 % ||T1||/||T2|| : 2.8188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.575696 | | 2 3 | 2 1 | 41 | | 0.313753 | | 3 2 | 1 1 | 25 | | -0.575696 | | 3 2 | 2 1 | 26 | | -0.313753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.093343 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.081592 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.067327 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.093343 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.081592 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.067327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.188490 Printed all double excitations greater than 0.066868 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= 0.508250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365052 9.933570 2 0.506442 13.780988 3 0.508288 13.831212 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.849400117404684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4114 % Double Excitation Contribution : 10.5886 % ||T1||/||T2|| : 2.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.938793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.073453 | | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.076810 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.139084 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.085735 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.120561 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.114795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.189115 Printed all double excitations greater than 0.065080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7612 % Double Excitation Contribution : 11.2388 % ||T1||/||T2|| : 2.8103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.572064 | | 2 3 | 2 1 | 41 | | 0.318819 | | 3 2 | 1 1 | 25 | | 0.572064 | | 3 2 | 2 1 | 26 | | 0.318819 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.092288 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.080684 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.092288 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.080684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.188426 Printed all double excitations greater than 0.067049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8636 % Double Excitation Contribution : 11.1364 % ||T1||/||T2|| : 2.8248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.575833 | | 2 3 | 2 1 | 41 | | 0.313825 | | 3 2 | 1 1 | 25 | | -0.575833 | | 3 2 | 2 1 | 26 | | -0.313825 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.093000 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.081324 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.067209 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.093000 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.081324 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.067209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.188535 Printed all double excitations greater than 0.066743 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= 0.506442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365058 9.933726 2 0.506457 13.781391 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.851231006547849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4187 % Double Excitation Contribution : 10.5813 % ||T1||/||T2|| : 2.9070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.938832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.073426 | | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.076799 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.139008 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.085694 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.120502 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.114762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.189123 Printed all double excitations greater than 0.065058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7730 % Double Excitation Contribution : 11.2270 % ||T1||/||T2|| : 2.8119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.572102 | | 2 3 | 2 1 | 41 | | 0.318839 | | 3 2 | 1 1 | 25 | | 0.572102 | | 3 2 | 2 1 | 26 | | 0.318839 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.092208 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.080625 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.092208 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.080625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.188439 Printed all double excitations greater than 0.067014 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365172 9.936843 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365172 9.936838 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.992515754664609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9657 % Double Excitation Contribution : 10.0343 % ||T1||/||T2|| : 2.9943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.941690 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.071183 | | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | 0.076278 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.132805 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.082275 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.115718 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.111991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189701 Printed all double excitations greater than 0.063354 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.513515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3655223039 9.9463678498 2 0.5038030199 13.7091775410 3 0.5078664468 13.8197490102 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.992165535620018 @@ 4 2 -105.853884819644151 @@ 4 3 -105.849821392796031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6088 % Double Excitation Contribution (+/-): 0.5381 % / 2.8531 % ||T1||/||T2|| : 5.3374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.976027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.038305 | | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.039818 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.072253 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.044426 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.062694 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.059603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1409 % Double Excitation Contribution (+/-): 1.9399 % / 2.9191 % ||T1||/||T2|| : 4.4249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579551 | | 2 3 | 2 1 | 41 | | 0.344505 | | 3 2 | 1 1 | 25 | | 0.579551 | | 3 2 | 2 1 | 26 | | 0.344505 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.045831 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.046914 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.045831 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.046914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.195080 Printed all double excitations greater than 0.044087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9991 % Double Excitation Contribution (+/-): 1.9989 % / 3.0021 % ||T1||/||T2|| : 4.3585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.593890 | | 2 3 | 2 1 | 41 | | 0.326509 | | 3 2 | 1 1 | 25 | | -0.593890 | | 3 2 | 2 1 | 26 | | -0.326509 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.047217 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.048219 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.047217 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.048219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044726 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= 0.507866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365535 9.946711 2 0.503832 13.709977 3 0.507899 13.820644 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.849788494638105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6164 % Double Excitation Contribution (+/-): 0.5370 % / 2.8466 % ||T1||/||T2|| : 5.3437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.976070 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.038267 | | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.039803 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.072125 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.044354 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.062599 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.059538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1635 % Double Excitation Contribution (+/-): 1.9290 % / 2.9075 % ||T1||/||T2|| : 4.4358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579622 | | 2 3 | 2 1 | 41 | | 0.344542 | | 3 2 | 1 1 | 25 | | 0.579622 | | 3 2 | 2 1 | 26 | | 0.344542 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.045633 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.046737 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.045633 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.046737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0225 % Double Excitation Contribution (+/-): 1.9874 % / 2.9901 % ||T1||/||T2|| : 4.3693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.593967 | | 2 3 | 2 1 | 41 | | 0.326543 | | 3 2 | 1 1 | 25 | | -0.593967 | | 3 2 | 2 1 | 26 | | -0.326543 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.047011 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.048037 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.047011 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.048037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.044621 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= 0.503832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365536 9.946739 2 0.503861 13.710748 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.853827121035081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6231 % Double Excitation Contribution (+/-): 0.5362 % / 2.8407 % ||T1||/||T2|| : 5.3491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.976103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.038226 | | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.039793 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.071996 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.044282 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.062503 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.059484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1805 % Double Excitation Contribution (+/-): 1.9203 % / 2.8992 % ||T1||/||T2|| : 4.4440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579662 | | 2 3 | 2 1 | 41 | | 0.344581 | | 3 2 | 1 1 | 25 | | 0.579662 | | 3 2 | 2 1 | 26 | | 0.344581 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.045483 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.046612 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.045483 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.046612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.195121 Printed all double excitations greater than 0.043907 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365631 9.949318 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.992057102691177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8052 % Double Excitation Contribution (+/-): 0.5135 % / 2.6813 % ||T1||/||T2|| : 5.5046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.977010 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.037021 | | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | -0.039445 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.068579 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.042381 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.059861 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.057972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035748 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.0238536021 Total MP2 energy: -106.3473617771 Total CC2 energy: -106.3543382419 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1434228 | 3.90273 | 31477.665 | 90.75 | | ^1A1 | 2 | 0.2062408 | 5.61210 | 45264.625 | 91.24 | | ^1A1 | 3 | 0.2554746 | 6.95182 | 56070.183 | 91.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1273910 | 3.46648 | 27959.084 | 98.35 | | ^3A1 | 2 | 0.2040229 | 5.55175 | 44777.853 | 97.19 | | ^3A1 | 3 | 0.2507840 | 6.82418 | 55040.718 | 96.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2005065 | 5.45606 | 44006.099 | 90.56 | | ^1B1 | 2 | 0.2847796 | 7.74925 | 62501.895 | 90.52 | | ^1B1 | 3 | 0.3485044 | 9.48329 | 76487.873 | 91.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2000396 | 5.44336 | 43903.625 | 97.08 | | ^3B1 | 2 | 0.2836199 | 7.71769 | 62247.364 | 97.06 | | ^3B1 | 3 | 0.3475481 | 9.45727 | 76277.997 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2005065 | 5.45606 | 44006.099 | 90.56 | | ^1B2 | 2 | 0.2847796 | 7.74925 | 62501.895 | 90.52 | | ^1B2 | 3 | 0.3485044 | 9.48329 | 76487.873 | 91.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2000396 | 5.44336 | 43903.625 | 97.08 | | ^3B2 | 2 | 0.2836199 | 7.71769 | 62247.364 | 97.06 | | ^3B2 | 3 | 0.3475481 | 9.45727 | 76277.997 | 97.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3394264 | 9.23626 | 74495.475 | 91.25 | | ^1A2 | 2 | 0.4699224 | 12.78724 | 103136.054 | 90.70 | | ^1A2 | 3 | 0.4712944 | 12.82457 | 103437.157 | 90.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3405670 | 9.26730 | 74745.809 | 97.18 | | ^3A2 | 2 | 0.4685325 | 12.74942 | 102830.991 | 96.18 | | ^3A2 | 3 | 0.4712302 | 12.82283 | 103423.072 | 96.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.2109154466 2 ^1A1 -106.1480974317 3 ^1A1 -106.0988636867 1 ^3A1 -106.2269472827 2 ^3A1 -106.1503153280 3 ^3A1 -106.1035542760 1 ^1B1 -106.1538317019 2 ^1B1 -106.0695586522 3 ^1B1 -106.0058338484 1 ^3B1 -106.1542986050 2 ^3B1 -106.0707183788 3 ^3B1 -106.0067901139 1 ^1B2 -106.1538317019 2 ^1B2 -106.0695586522 3 ^1B2 -106.0058338484 1 ^3B2 -106.1542986050 2 ^3B2 -106.0707183788 3 ^3B2 -106.0067901139 1 ^1A2 -106.0149118788 2 ^1A2 -105.8844157985 3 ^1A2 -105.8830438743 1 ^3A2 -106.0137712753 2 ^3A2 -105.8858057695 3 ^3A2 -105.8831080488 Total SCF energy: -106.0238536021 Total RSTAR energy: -106.3543382419 Total CCSD energy: -106.3478356372 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1665023 | 4.53076 | 36543.029 | 93.91 | | ^1A1 | 2 | 0.2357782 | 6.41585 | 51747.334 | 94.73 | | ^1A1 | 3 | 0.2873417 | 7.81897 | 63064.214 | 94.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1378744 | 3.75175 | 30259.925 | 98.85 | | ^3A1 | 2 | 0.2292588 | 6.23845 | 50316.498 | 98.42 | | ^3A1 | 3 | 0.2819602 | 7.67253 | 61883.109 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2286041 | 6.22063 | 50172.796 | 94.58 | | ^1B1 | 2 | 0.3140369 | 8.54538 | 68923.140 | 94.57 | | ^1B1 | 3 | 0.3721969 | 10.12799 | 81687.778 | 94.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2259107 | 6.14734 | 49581.673 | 98.38 | | ^3B1 | 2 | 0.3111736 | 8.46746 | 68294.708 | 98.37 | | ^3B1 | 3 | 0.3690754 | 10.04305 | 81002.676 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2286041 | 6.22063 | 50172.796 | 94.58 | | ^1B2 | 2 | 0.3140369 | 8.54538 | 68923.140 | 94.57 | | ^1B2 | 3 | 0.3721969 | 10.12799 | 81687.778 | 94.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2259107 | 6.14734 | 49581.673 | 98.38 | | ^3B2 | 2 | 0.3111736 | 8.46746 | 68294.708 | 98.37 | | ^3B2 | 3 | 0.3690754 | 10.04305 | 81002.676 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3653184 | 9.94082 | 80178.116 | 94.64 | | ^1A2 | 2 | 0.5120847 | 13.93453 | 112389.594 | 95.17 | | ^1A2 | 3 | 0.5138716 | 13.98316 | 112781.782 | 95.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3654379 | 9.94407 | 80204.341 | 98.34 | | ^3A2 | 2 | 0.5087693 | 13.84432 | 111661.964 | 98.30 | | ^3A2 | 3 | 0.5135147 | 13.97345 | 112703.443 | 98.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1813333426 2 ^1A1 -106.1120574307 3 ^1A1 -106.0604939348 1 ^3A1 -106.2099612723 2 ^3A1 -106.1185768022 3 ^3A1 -106.0658754425 1 ^1B1 -106.1192315549 2 ^1B1 -106.0337987029 3 ^1B1 -105.9756387303 1 ^3B1 -106.1219249123 2 ^3B1 -106.0366620493 3 ^3B1 -105.9787602834 1 ^1B2 -106.1192315549 2 ^1B2 -106.0337987029 3 ^1B2 -105.9756387303 1 ^3B2 -106.1219249123 2 ^3B2 -106.0366620493 3 ^3B2 -105.9787602834 1 ^1A2 -105.9825172595 2 ^1A2 -105.8357509629 3 ^1A2 -105.8339640243 1 ^3A2 -105.9823977695 2 ^3A2 -105.8390662893 3 ^3A2 -105.8343209629 Total SCF energy: -106.0238536021 Total RSTAR energy: -106.3478356372 Total CC3 energy: -106.3576878396 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1638621 | 4.45892 | 35963.578 | 88.64 | | ^1A1 | 2 | 0.2348821 | 6.39147 | 51550.671 | 90.35 | | ^1A1 | 3 | 0.2867465 | 7.80277 | 62933.592 | 90.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1420966 | 3.86664 | 31186.593 | 98.27 | | ^3A1 | 2 | 0.2304030 | 6.26958 | 50567.607 | 97.01 | | ^3A1 | 3 | 0.2821190 | 7.67685 | 61917.963 | 96.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2284178 | 6.21557 | 50131.919 | 89.94 | | ^1B1 | 2 | 0.3136505 | 8.53487 | 68838.335 | 89.78 | | ^1B1 | 3 | 0.3719477 | 10.12121 | 81633.080 | 90.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2265063 | 6.16355 | 49712.395 | 96.94 | | ^3B1 | 2 | 0.3114819 | 8.47585 | 68362.369 | 96.85 | | ^3B1 | 3 | 0.3698211 | 10.06334 | 81166.339 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2284178 | 6.21557 | 50131.919 | 89.94 | | ^1B2 | 2 | 0.3136505 | 8.53487 | 68838.335 | 89.78 | | ^1B2 | 3 | 0.3719477 | 10.12121 | 81633.080 | 90.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2265063 | 6.16355 | 49712.395 | 96.94 | | ^3B2 | 2 | 0.3114819 | 8.47585 | 68362.369 | 96.85 | | ^3B2 | 3 | 0.3698211 | 10.06334 | 81166.339 | 97.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3651721 | 9.93684 | 80146.008 | 89.97 | | ^1A2 | 2 | 0.5064568 | 13.78139 | 111154.426 | 88.77 | | ^1A2 | 3 | 0.5082877 | 13.83121 | 111556.259 | 88.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3656307 | 9.94932 | 80246.670 | 96.81 | | ^3A2 | 2 | 0.5038607 | 13.71075 | 110584.644 | 95.18 | | ^3A2 | 3 | 0.5078993 | 13.82064 | 111471.020 | 95.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1938257192 2 ^1A1 -106.1228056959 3 ^1A1 -106.0709412924 1 ^3A1 -106.2155912667 2 ^3A1 -106.1272848648 3 ^3A1 -106.0755688400 1 ^1B1 -106.1292700077 2 ^1B1 -106.0440373038 3 ^1B1 -105.9857401537 1 ^3B1 -106.1311815009 2 ^3B1 -106.0462059640 3 ^3B1 -105.9878667866 1 ^1B2 -106.1292700077 2 ^1B2 -106.0440373038 3 ^1B2 -105.9857401537 1 ^3B2 -106.1311815009 2 ^3B2 -106.0462059640 3 ^3B2 -105.9878667866 1 ^1A2 -105.9925157547 2 ^1A2 -105.8512310065 3 ^1A2 -105.8494001174 1 ^3A2 -105.9920571027 2 ^3A2 -105.8538271210 3 ^3A2 -105.8497884946 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15662.949 1575.405 Date and time (Linux) : Wed Oct 9 17:13:41 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 21 minutes 5 seconds Total wall time used in DALTON: 26 minutes 16 seconds Date and time (Linux) : Wed Oct 9 17:13:41 2019 Host name : nazare079.cluster