************************************************************************ *************** 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 11:48:04 2019 Host name : nazare089.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 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: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.15000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.071650 0.000000 1.000000 0.000000 IC 14.071650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35914.69 MHz ( 1.197985 cm-1) @ Nuclear repulsion energy : 35.217391304348 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.389348 -1.901557 -0.775682 Huckel EHT eigenvalues for symmetry : 2 -0.830088 Huckel EHT eigenvalues for symmetry : 3 -0.830088 Huckel EHT eigenvalues for symmetry : 5 -26.390474 -1.405894 -0.507444 Huckel EHT eigenvalues for symmetry : 6 -0.629912 Huckel EHT eigenvalues for symmetry : 7 -0.629912 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:48:04 2019 Host name : nazare089.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 ) @ 1 -198.528538574 2.59D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998912 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.730833545 5.78D-01 -2.02D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995926 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.741812368 1.29D-01 -1.10D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999377 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.742796787 4.06D-02 -9.84D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998076 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.742872988 6.67D-03 -7.62D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998430 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.742875223 7.60D-04 -2.24D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998380 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.742875260 8.61D-05 -3.72D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998383 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.742875261 7.17D-06 -5.58D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998383 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.742875261 5.54D-07 -3.87D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.742875260887 5.54D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.40851118 -1.89786718 -0.82915046 0.68474521 0.90313340 2.00860577 2.72308491 3.23969250 4.02905945 6.55895724 6.90312112 8.70221506 8.95849380 10.26244635 13.49030992 22.16044603 2 B3u -0.86481300 0.81406093 1.91624925 3.75802960 6.67542341 7.26456770 8.80156033 8.90973034 3 B2u -0.86481300 0.81406093 1.91624925 3.75802960 6.67542341 7.26456770 8.80156033 8.90973034 4 B1g 2.00860577 6.90312112 8.70221506 5 B1u -26.40809895 -1.43447165 0.28641734 0.79769947 1.28248591 2.40162147 3.17072975 3.49812489 6.05045769 7.71068623 8.84247417 8.92306680 9.72932072 12.89617881 14.52914983 22.34861174 6 B2g -0.61576865 0.94834604 3.03525581 4.13770287 7.38157496 8.39949994 9.05951992 9.80481433 7 B3g -0.61576865 0.94834604 3.03525581 4.13770287 7.38157496 8.39949994 9.05951992 9.80481433 8 Au 2.40162147 7.71068623 8.92306680 E(LUMO) : 0.28641734 au (symmetry 5) - E(HOMO) : -0.61576865 au (symmetry 6) ------------------------------------------ gap : 0.90218598 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.166 0.034 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.742875260887 @ Nuclear repulsion: 35.217391304348 @ Electronic energy: -233.960266565235 @ Final gradient norm: 0.000000553639 Date and time (Linux) : Wed Oct 9 11:48:04 2019 Host name : nazare089.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 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7038 -0.0022 0.0012 -0.0355 -0.0187 -0.0000 0.0311 2 F :s -0.0112 0.6479 0.2041 0.2031 -0.0639 0.0000 0.0569 3 F :s 0.0038 -0.0005 -0.0096 0.5237 -0.0922 0.0000 -0.2676 4 F :s 0.0011 -0.0643 0.1374 -2.0431 0.0993 0.0000 0.6160 5 F :pz -0.0027 -0.1514 0.6396 0.0998 0.0474 -0.0000 -0.0728 6 F :pz 0.0014 -0.0060 0.0194 0.0928 0.9822 0.0000 0.8236 7 F :pz 0.0008 0.0342 -0.0389 -0.1479 -1.0653 0.0000 -0.4932 8 F :dxx 0.0009 -0.0013 0.0017 0.0515 -0.0023 0.0050 -0.0338 9 F :dyy 0.0009 -0.0013 0.0017 0.0515 -0.0023 -0.0050 -0.0338 10 F :dzz 0.0008 0.0036 -0.0061 0.0526 -0.0122 -0.0000 -0.0072 11 F :dxx 0.0015 -0.0014 -0.0031 0.3689 -0.0581 -0.3381 -0.4142 12 F :dyy 0.0015 -0.0014 -0.0031 0.3689 -0.0581 0.3381 -0.4142 13 F :dzz 0.0015 0.0126 -0.0269 0.3793 -0.0942 -0.0000 0.2271 14 F :fxxz 0.0001 0.0010 -0.0022 -0.0076 -0.0643 0.0091 -0.0610 15 F :fyyz 0.0001 0.0010 -0.0022 -0.0076 -0.0643 -0.0091 -0.0610 16 F :fzzz 0.0000 -0.0020 0.0015 -0.0059 -0.0673 0.0000 -0.0507 Orbital 8 9 10 11 12 13 1 F :s 0.6777 -0.0245 0.2746 0.0000 -0.0000 -0.0763 2 F :s 3.1012 -0.1783 0.7726 0.0000 -0.0000 -0.2233 3 F :s -0.9698 0.0432 -0.3188 -0.0000 0.0000 0.0617 4 F :s 0.5912 0.0972 -0.2349 -0.0000 0.0000 0.0624 5 F :pz 0.1253 2.5606 0.2078 0.0000 -0.0000 -0.2389 6 F :pz -0.3439 -4.0109 0.8920 0.0000 -0.0000 3.1732 7 F :pz -0.0088 -0.1482 -0.2257 0.0000 -0.0000 -0.4322 8 F :dxx -0.1384 0.0012 -0.1146 -0.0191 -0.4064 0.1473 9 F :dyy -0.1384 0.0012 -0.1146 0.0191 0.4064 0.1473 10 F :dzz -0.1384 -0.0017 0.0725 -0.0000 0.0000 -0.2181 11 F :dxx -0.7729 0.0570 -0.0152 -0.0205 0.1891 -0.0777 12 F :dyy -0.7729 0.0570 -0.0152 0.0205 -0.1891 -0.0777 13 F :dzz -0.7581 -0.0051 -0.1506 0.0000 0.0000 0.1404 14 F :fxxz 0.0355 0.2627 0.0412 -0.3435 0.0255 -0.5612 15 F :fyyz 0.0355 0.2627 0.0412 0.3435 -0.0255 -0.5612 16 F :fzzz 0.0122 0.3119 -0.3143 -0.0000 -0.0000 -0.4517 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6694 -0.2227 0.2403 -2.4257 0.1791 -0.0000 0.0187 2 F :px 0.0085 -0.8904 -0.1365 3.9775 -0.5887 0.0000 2.7365 3 F :px -0.0298 0.8733 -0.0358 0.2429 0.0448 -0.0000 -0.3380 4 F :dxz -0.0053 0.0004 0.0063 0.0026 -0.0601 0.0000 -0.4511 5 F :dxz -0.0213 0.0346 0.6039 0.1121 0.1045 -0.0000 0.2327 6 F :fxxx -0.0012 0.0629 0.0100 -0.2895 -0.0438 -0.1439 -0.4577 7 F :fxyy -0.0012 0.0629 0.0100 -0.2895 -0.0438 0.4317 -0.4577 8 F :fxzz 0.0035 0.0614 0.0062 -0.2817 0.4813 -0.0000 -0.4511 Orbital 8 1 F :px 0.0855 2 F :px 1.6381 3 F :px -0.2445 4 F :dxz 0.6837 5 F :dxz -0.2860 6 F :fxxx -0.2977 7 F :fxyy -0.2977 8 F :fxzz -0.2662 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6694 -0.2227 0.2403 -2.4257 0.1791 -0.0000 0.0187 2 F :py 0.0085 -0.8904 -0.1365 3.9775 -0.5887 -0.0000 2.7365 3 F :py -0.0298 0.8733 -0.0358 0.2429 0.0448 0.0000 -0.3380 4 F :dyz -0.0053 0.0004 0.0063 0.0026 -0.0601 -0.0000 -0.4511 5 F :dyz -0.0213 0.0346 0.6039 0.1121 0.1045 0.0000 0.2327 6 F :fxxy -0.0012 0.0629 0.0100 -0.2895 -0.0438 0.4317 -0.4577 7 F :fyyy -0.0012 0.0629 0.0100 -0.2895 -0.0438 -0.1439 -0.4577 8 F :fyzz 0.0035 0.0614 0.0062 -0.2817 0.4813 0.0000 -0.4511 Orbital 8 1 F :py 0.0855 2 F :py 1.6381 3 F :py -0.2445 4 F :dyz 0.6837 5 F :dyz -0.2860 6 F :fxxy -0.2977 7 F :fyyy -0.2977 8 F :fyzz -0.2662 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0099 0.0382 0.8128 2 F :dxy 0.6762 0.0410 -0.3782 3 F :fxyz -0.0182 0.6870 -0.0510 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7034 0.0013 0.0070 0.0625 -0.1344 -0.0000 -0.2606 2 F :s -0.0127 0.7193 -0.2949 0.1111 -0.7103 -0.0000 -1.0070 3 F :s 0.0045 0.0030 -0.0077 -0.2222 -0.7452 0.0000 0.0554 4 F :s -0.0007 0.0389 -0.6907 -0.0050 6.6212 -0.0000 2.9279 5 F :pz -0.0034 0.1459 0.6886 -0.4626 0.1012 0.0000 -1.0053 6 F :pz 0.0035 -0.0172 -0.0668 -0.4554 0.3096 -0.0000 0.9284 7 F :pz 0.0020 -0.0293 0.6701 1.3251 -2.5720 0.0000 -1.3154 8 F :dxx 0.0010 0.0014 -0.0051 -0.0294 -0.0492 -0.0008 0.0323 9 F :dyy 0.0010 0.0014 -0.0051 -0.0294 -0.0492 0.0008 0.0323 10 F :dzz 0.0010 -0.0016 0.0045 -0.0167 -0.0675 -0.0000 0.0050 11 F :dxx 0.0020 0.0032 -0.0004 -0.1177 -0.5906 0.3736 -0.2417 12 F :dyy 0.0020 0.0032 -0.0004 -0.1177 -0.5906 -0.3736 -0.2417 13 F :dzz 0.0010 -0.0019 -0.0031 -0.2407 -0.5779 0.0000 0.6856 14 F :fxxz -0.0002 0.0004 0.0062 0.0275 -0.0182 0.0046 -0.0688 15 F :fyyz -0.0002 0.0004 0.0062 0.0275 -0.0182 -0.0046 -0.0688 16 F :fzzz 0.0000 0.0010 0.0077 0.0350 -0.0154 0.0000 -0.0885 Orbital 8 9 10 11 12 1 F :s -0.5285 0.1072 -0.0000 -0.0565 0.0000 2 F :s -2.5089 0.5488 -0.0000 -0.0940 0.0000 3 F :s 1.1849 -0.2230 0.0000 -0.1231 -0.0000 4 F :s -3.7873 -0.1356 0.0000 1.8223 -0.0000 5 F :pz -0.2606 -2.4609 0.0000 -0.0515 -0.0000 6 F :pz 0.2912 4.7644 0.0000 1.3446 0.0000 7 F :pz 1.2325 0.7471 -0.0000 -0.9191 0.0000 8 F :dxx 0.1455 -0.0100 0.0724 0.2125 0.4074 9 F :dyy 0.1455 -0.0100 -0.0724 0.2125 -0.4074 10 F :dzz 0.1288 -0.0402 0.0000 -0.4575 -0.0000 11 F :dxx 1.0811 -0.0984 -0.0089 -0.3126 -0.2288 12 F :dyy 1.0811 -0.0984 0.0089 -0.3126 0.2288 13 F :dzz 0.8332 -0.9153 -0.0000 0.1671 -0.0000 14 F :fxxz -0.0194 -0.1622 -0.3572 -0.2448 0.0765 15 F :fyyz -0.0194 -0.1622 0.3572 -0.2448 -0.0765 16 F :fzzz -0.0342 -0.3266 -0.0000 -0.2085 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7563 -0.1868 0.4020 -2.5159 -0.0000 -0.2528 -0.1274 2 F :px -0.0033 -0.9016 -0.6451 4.2381 0.0000 -0.2526 3.4398 3 F :px 0.0338 1.3692 0.3977 0.0751 0.0000 0.0927 -0.5815 4 F :dxz 0.0005 0.0098 -0.0009 0.0038 0.0000 -0.5067 -0.2963 5 F :dxz 0.0021 -0.0072 -0.9385 -0.2276 -0.0000 0.1563 0.1567 6 F :fxxx 0.0004 0.0619 0.0496 -0.2905 -0.1448 -0.0026 -0.5406 7 F :fxyy 0.0004 0.0619 0.0496 -0.2905 0.4344 -0.0026 -0.5406 8 F :fxzz 0.0011 0.0619 0.0317 -0.3232 -0.0000 0.4390 -0.5431 Orbital 8 1 F :px 0.4223 2 F :px -1.8475 3 F :px -0.0784 4 F :dxz -0.6292 5 F :dxz 0.7618 6 F :fxxx 0.3194 7 F :fxyy 0.3194 8 F :fxzz -0.1653 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7563 -0.1868 0.4020 -2.5159 -0.0000 -0.2528 -0.1274 2 F :py -0.0033 -0.9016 -0.6451 4.2381 0.0000 -0.2526 3.4398 3 F :py 0.0338 1.3692 0.3977 0.0751 0.0000 0.0927 -0.5815 4 F :dyz 0.0005 0.0098 -0.0009 0.0038 0.0000 -0.5067 -0.2963 5 F :dyz 0.0021 -0.0072 -0.9385 -0.2276 -0.0000 0.1563 0.1567 6 F :fxxy 0.0004 0.0619 0.0496 -0.2905 0.4344 -0.0026 -0.5406 7 F :fyyy 0.0004 0.0619 0.0496 -0.2905 -0.1448 -0.0026 -0.5406 8 F :fyzz 0.0011 0.0619 0.0317 -0.3232 -0.0000 0.4390 -0.5431 Orbital 8 1 F :py 0.4223 2 F :py -1.8475 3 F :py -0.0784 4 F :dyz -0.6292 5 F :dyz 0.7618 6 F :fxxy 0.3194 7 F :fyyy 0.3194 8 F :fyzz -0.1653 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0016 -0.1448 -0.8148 2 F :dxy 0.7472 0.0178 0.4576 3 F :fxyz 0.0091 0.7144 -0.1529 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:48:04 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4085 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4081 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -199.2466000866711511 Iter. 1: Coupled cluster CC2 energy : -199.2465737376492143 Iter. 2: Coupled cluster CC2 energy : -199.2507715320912780 Iter. 3: Coupled cluster CC2 energy : -199.2512248727406927 Iter. 4: Coupled cluster CC2 energy : -199.2511777954214836 Iter. 5: Coupled cluster CC2 energy : -199.2511756676641710 Iter. 6: Coupled cluster CC2 energy : -199.2511802515218733 Iter. 7: Coupled cluster CC2 energy : -199.2511799285896643 Iter. 8: Coupled cluster CC2 energy : -199.2511799241757728 CC2 energy converged to within 0.10D-07 is -199.251179924176 Final 2-norm of the CC vector function: 2.22254242D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7428752609 Total MP2 energy: -199.2466000867 Total CC2 energy: -199.2511799242 +--------------------------------------------+ ! 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: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0877594819 29.5994411888 2 1.0949450488 29.7949704129 3 1.1396502716 31.0114614052 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.163420442321325 @@ 1 2 -198.156234875331393 @@ 1 3 -198.111529652585347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1427 % Double Excitation Contribution : 4.8573 % ||T1||/||T2|| : 4.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.569171 | | 5 5 | 1 1 | 41 | | -0.743995 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.057806 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.077869 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.079991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.195082 Printed all double excitations greater than 0.044079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9336 % Double Excitation Contribution : 3.0664 % ||T1||/||T2|| : 5.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.675827 | | 7 7 | 1 1 | 62 | | -0.675827 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.036190 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.036190 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.054299 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.054299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2529 % Double Excitation Contribution : 4.7471 % ||T1||/||T2|| : 4.4794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.593986 | | 2 2 | 1 1 | 27 | | 0.281842 | | 3 3 | 1 1 | 34 | | 0.281842 | | 5 5 | 1 1 | 41 | | 0.322081 | | 6 6 | 1 1 | 55 | | -0.401741 | | 7 7 | 1 1 | 62 | | -0.401741 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.048426 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.057444 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.057444 | | 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.044957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043576 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9898851516 26.9361451848 2 1.0328042096 28.1040321601 3 1.0620553677 28.8999966630 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.261294772543664 @@ 1 2 -198.218375714614012 @@ 1 3 -198.189124556466766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2011 % Double Excitation Contribution (+/-): 0.2536 % / 0.5454 % ||T1||/||T2|| : 11.1431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.277719 | | 3 3 | 1 1 | 34 | | 0.277719 | | 5 5 | 1 1 | 41 | | 0.622653 | | 6 6 | 1 1 | 55 | | 0.456120 | | 7 7 | 1 1 | 62 | | 0.456120 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020415 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.018934 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.018934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0078 % Double Excitation Contribution (+/-): 0.3201 % / 0.6721 % ||T1||/||T2|| : 9.9893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.507160 | | 5 5 | 1 1 | 41 | | 0.655651 | | 5 5 | 2 1 | 42 | | -0.219811 | | 6 6 | 1 1 | 55 | | -0.304566 | | 7 7 | 1 1 | 62 | | -0.304566 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.023878 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.020951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1023 % Double Excitation Contribution (+/-): 0.2844 % / 0.6133 % ||T1||/||T2|| : 10.5070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.288427 | | 3 3 | 1 1 | 34 | | 0.288427 | | 6 6 | 1 1 | 55 | | -0.640994 | | 7 7 | 1 1 | 62 | | 0.640994 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.024222 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.021320 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.022312 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.021320 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.022312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018949 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3144169469 8.5557203441 2 0.9087244997 24.7276515013 3 1.0507770162 28.5930971063 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.936762977280864 @@ 2 2 -198.342455424513986 @@ 2 3 -198.200402907995226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9322 % Double Excitation Contribution : 3.0678 % ||T1||/||T2|| : 5.6211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.964695 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.086144 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046438 | | 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.037209 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039006 | | 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.038255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5947 % Double Excitation Contribution : 4.4053 % ||T1||/||T2|| : 4.6583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.953379 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.042315 | | 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.043796 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.075910 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.048480 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.044695 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.043003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4926 % Double Excitation Contribution : 5.5074 % ||T1||/||T2|| : 4.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.965022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.050258 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.048223 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.061450 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.123404 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.062222 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.051950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194415 Printed all double excitations greater than 0.046936 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2580651448 7.0223098070 2 0.8868068277 24.1312413088 3 1.0228662935 27.8336077083 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.993114779351629 @@ 2 2 -198.364373096467773 @@ 2 3 -198.228313630660466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0589 % Double Excitation Contribution (+/-): 0.2574 % / 0.6837 % ||T1||/||T2|| : 10.2595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.971626 | | 5 6 | 2 1 | 39 | | -0.201034 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.037873 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022049 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.024403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5808 % Double Excitation Contribution (+/-): 0.4709 % / 0.9483 % ||T1||/||T2|| : 8.3345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.218839 | | 5 6 | 2 1 | 39 | | 0.944201 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.039364 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.035619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8632 % Double Excitation Contribution (+/-): 0.7944 % / 1.3423 % ||T1||/||T2|| : 6.7675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.954179 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.029345 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.055567 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030097 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.062323 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029235 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3144169469 8.5557203441 2 0.9087244997 24.7276515013 3 1.0507770162 28.5930971063 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.936762977280836 @@ 3 2 -198.342455424513986 @@ 3 3 -198.200402907995226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9322 % Double Excitation Contribution : 3.0678 % ||T1||/||T2|| : 5.6211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.964695 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046438 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039006 | | 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.037209 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.086144 | | 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.038255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5947 % Double Excitation Contribution : 4.4053 % ||T1||/||T2|| : 4.6583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.953379 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.042315 | | 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.043796 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.075910 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.048480 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.043003 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.044695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4926 % Double Excitation Contribution : 5.5074 % ||T1||/||T2|| : 4.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.965022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.050258 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.048223 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.051950 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.061450 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.123404 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.062222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194415 Printed all double excitations greater than 0.046936 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2580651448 7.0223098070 2 0.8868068277 24.1312413088 3 1.0228662935 27.8336077083 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.993114779351629 @@ 3 2 -198.364373096467745 @@ 3 3 -198.228313630660466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0589 % Double Excitation Contribution (+/-): 0.2574 % / 0.6837 % ||T1||/||T2|| : 10.2595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.971626 | | 5 7 | 2 1 | 42 | | -0.201034 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022049 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.037873 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.024403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5808 % Double Excitation Contribution (+/-): 0.4709 % / 0.9483 % ||T1||/||T2|| : 8.3345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.218839 | | 5 7 | 2 1 | 42 | | 0.944201 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.039364 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.035619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8632 % Double Excitation Contribution (+/-): 0.7944 % / 1.3423 % ||T1||/||T2|| : 6.7675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.954179 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.055567 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.029345 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030097 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.062323 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029235 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0912096420 29.6933248212 2 1.0949448229 29.7949642640 3 1.1747595244 31.9668327739 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.159970282208917 @@ 4 2 -198.156235101300751 @@ 4 3 -198.076420399733763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9421 % Double Excitation Contribution : 3.0579 % ||T1||/||T2|| : 5.6305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.668011 | | 7 6 | 1 1 | 24 | | -0.668002 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.052124 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.052125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6036 % Double Excitation Contribution : 3.3964 % ||T1||/||T2|| : 5.3332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.674677 | | 7 6 | 1 1 | 24 | | 0.674675 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.054208 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2156 % Double Excitation Contribution : 5.7844 % ||T1||/||T2|| : 4.0358 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 | 14 | | 0.670396 | | 3 2 | 1 1 | 7 | | 0.670421 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.091145 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.091142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048101 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0620553299 28.8999956348 2 1.0921864459 29.7199050071 3 1.1659389087 31.7268116090 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.189124594252092 @@ 4 2 -198.158993478320866 @@ 4 3 -198.085241015512992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1023 % Double Excitation Contribution (+/-): 0.2844 % / 0.6133 % ||T1||/||T2|| : 10.5069 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 | 14 | | 0.288429 | | 3 2 | 1 1 | 7 | | 0.288427 | | 6 7 | 1 1 | 31 | | 0.640993 | | 7 6 | 1 1 | 24 | | 0.640993 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.021321 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.022313 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.021321 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.022313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8290 % Double Excitation Contribution (+/-): 0.3742 % / 0.7968 % ||T1||/||T2|| : 9.1866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.674959 | | 7 6 | 1 1 | 24 | | 0.674963 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.025178 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.026393 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.025178 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.026393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4687 % Double Excitation Contribution (+/-): 0.9691 % / 1.5622 % ||T1||/||T2|| : 6.2053 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 | 14 | | 0.641695 | | 3 2 | 1 1 | 7 | | 0.641619 | | 6 7 | 1 1 | 31 | | -0.273652 | | 7 6 | 1 1 | 24 | | -0.273631 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.043676 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.043680 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.047288 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.047293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031820 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7156038596 19.4725715652 2 0.9468802873 25.7659232979 3 1.0260756574 27.9209389420 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.535576064595631 @@ 5 2 -198.304299636898435 @@ 5 3 -198.225104266776015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0214 % Double Excitation Contribution : 2.9786 % ||T1||/||T2|| : 5.7073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.233107 | | 3 7 | 1 1 | 63 | | 0.233107 | | 5 1 | 1 2 | 15 | | 0.910991 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.080004 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.047391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3489 % Double Excitation Contribution : 3.6511 % ||T1||/||T2|| : 5.1370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.691966 | | 3 7 | 1 1 | 63 | | -0.691966 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.060665 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.060665 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062836 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.062836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3560 % Double Excitation Contribution : 4.6440 % ||T1||/||T2|| : 4.5313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.611171 | | 3 7 | 1 1 | 63 | | 0.611171 | | 5 1 | 1 2 | 15 | | -0.292692 | | 5 1 | 2 2 | 16 | | -0.289421 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.071610 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.071610 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.060232 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.049146 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.049146 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.060232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.043100 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4987743776 13.5723412226 2 0.8873603411 24.1463031735 3 0.9232970258 25.1241901095 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.752405546588193 @@ 5 2 -198.363819583105879 @@ 5 3 -198.327882898354687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4718 % Double Excitation Contribution (+/-): 0.1467 % / 0.3816 % ||T1||/||T2|| : 13.7226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.966666 | | 5 1 | 2 2 | 16 | | -0.228070 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9688 % Double Excitation Contribution (+/-): 0.4331 % / 0.5981 % ||T1||/||T2|| : 9.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.683271 | | 3 7 | 1 1 | 63 | | 0.683271 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.028528 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.028528 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.020990 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.024966 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.024966 | | 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.020990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7590 % Double Excitation Contribution (+/-): 0.4387 % / 0.8024 % ||T1||/||T2|| : 8.9207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.697171 | | 3 7 | 1 1 | 63 | | 0.697171 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.029390 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.029390 | | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.025067 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.025067 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.027979 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.027979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022280 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5390173339 14.6674077680 2 0.8163096424 22.2129153144 3 1.0246535771 27.8822421683 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.712162590296344 @@ 6 2 -198.434870281746669 @@ 6 3 -198.226526347085212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6735 % Double Excitation Contribution : 4.3265 % ||T1||/||T2|| : 4.7025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.958938 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.058264 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.117792 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.050218 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.047394 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.056252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0100 % Double Excitation Contribution : 3.9900 % ||T1||/||T2|| : 4.9053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.971803 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.084898 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.047865 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.056763 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.045905 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.047591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195969 Printed all double excitations greater than 0.039950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2700 % Double Excitation Contribution : 3.7300 % ||T1||/||T2|| : 5.0803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.953698 | | 5 2 | 2 1 | 16 | | -0.207127 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.074767 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.040693 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.044910 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.047976 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.045112 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.038627 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4930074261 13.4154144913 2 0.7965254099 21.6745589605 3 1.0154756672 27.6324985355 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.758172498028443 @@ 6 2 -198.454654514321618 @@ 6 3 -198.235704256994580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.2749 % / 0.8767 % ||T1||/||T2|| : 9.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.971383 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.027169 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.048404 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.023021 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.027437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6199 % Double Excitation Contribution (+/-): 0.4963 % / 0.8838 % ||T1||/||T2|| : 8.4532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.982736 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.041508 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.040042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7495 % Double Excitation Contribution (+/-): 0.4092 % / 0.8413 % ||T1||/||T2|| : 8.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.953565 | | 5 2 | 2 1 | 16 | | -0.263413 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.035779 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.038119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022365 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5390173339 14.6674077680 2 0.8163096424 22.2129153144 3 1.0246535771 27.8822421683 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.712162590296373 @@ 7 2 -198.434870281746640 @@ 7 3 -198.226526347085183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6735 % Double Excitation Contribution : 4.3265 % ||T1||/||T2|| : 4.7025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.958938 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.058264 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.050218 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.117792 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.056252 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.047394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0100 % Double Excitation Contribution : 3.9900 % ||T1||/||T2|| : 4.9053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.971803 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.084898 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.047865 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.056763 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.045905 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.047591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195969 Printed all double excitations greater than 0.039950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2700 % Double Excitation Contribution : 3.7300 % ||T1||/||T2|| : 5.0803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.953698 | | 5 3 | 2 1 | 19 | | -0.207127 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.074767 | | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.044910 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.040693 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.047976 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042447 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.045112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196235 Printed all double excitations greater than 0.038627 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4930074261 13.4154144913 2 0.7965254099 21.6745589605 3 1.0154756672 27.6324985355 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.758172498028443 @@ 7 2 -198.454654514321618 @@ 7 3 -198.235704256994552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.2749 % / 0.8767 % ||T1||/||T2|| : 9.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.971383 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.027169 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.048404 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.027437 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.023021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6199 % Double Excitation Contribution (+/-): 0.4963 % / 0.8838 % ||T1||/||T2|| : 8.4532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.982736 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.041508 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.040042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7495 % Double Excitation Contribution (+/-): 0.4092 % / 0.8413 % ||T1||/||T2|| : 8.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.953565 | | 5 3 | 2 1 | 19 | | -0.263413 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.035779 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.038119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022365 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9464618474 25.7545369704 2 0.9468807058 25.7659346878 3 1.3214068346 35.9573090740 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.304718076750589 @@ 8 2 -198.304299218330158 @@ 8 3 -197.929773089576372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5023 % Double Excitation Contribution : 3.4977 % ||T1||/||T2|| : 5.2526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.691889 | | 3 6 | 1 1 | 24 | | 0.692258 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.060419 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.060386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3489 % Double Excitation Contribution : 3.6511 % ||T1||/||T2|| : 5.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.692185 | | 3 6 | 1 1 | 24 | | 0.691747 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.060645 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.060682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5657 % Double Excitation Contribution : 5.4343 % ||T1||/||T2|| : 4.1715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.686657 | | 7 2 | 1 1 | 7 | | 0.686637 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.086469 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.086471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194490 Printed all double excitations greater than 0.046623 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9232981467 25.1242206105 2 0.9471911478 25.7743822438 3 1.3080297592 35.5933003358 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.327881777465734 @@ 8 2 -198.303988776347182 @@ 8 3 -197.943150164969438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7590 % Double Excitation Contribution (+/-): 0.4387 % / 0.8023 % ||T1||/||T2|| : 8.9208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.697179 | | 3 6 | 1 1 | 24 | | 0.697164 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.029388 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.029388 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.027976 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.027977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6167 % Double Excitation Contribution (+/-): 0.4846 % / 0.8987 % ||T1||/||T2|| : 8.4434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.699656 | | 3 6 | 1 1 | 24 | | -0.699655 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.030555 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.030555 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.029084 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.029084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7907 % Double Excitation Contribution (+/-): 0.8203 % / 1.3891 % ||T1||/||T2|| : 6.6530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.696157 | | 7 2 | 1 1 | 7 | | 0.696116 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.040802 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.044291 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.040807 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.044297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197778 Printed all double excitations greater than 0.029728 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2511799241757728 Iter. 1: Coupled cluster CCSD energy : -199.2439054889186423 Iter. 2: Coupled cluster CCSD energy : -199.2507185099156857 Iter. 3: Coupled cluster CCSD energy : -199.2515674708390918 Iter. 4: Coupled cluster CCSD energy : -199.2516368760779812 Iter. 5: Coupled cluster CCSD energy : -199.2516477110744120 Iter. 6: Coupled cluster CCSD energy : -199.2516384146171333 Iter. 7: Coupled cluster CCSD energy : -199.2516360804044666 Iter. 8: Coupled cluster CCSD energy : -199.2516357952675037 Iter. 9: Coupled cluster CCSD energy : -199.2516356713384198 Iter. 10: Coupled cluster CCSD energy : -199.2516356632716281 CCSD energy converged to within 0.10D-07 is -199.251635663272 Final 2-norm of the CC vector function: 7.18789532D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7428752609 Total RSTAR energy: -199.2511799242 Total CCSD energy: -199.2516356633 +--------------------------------------------+ ! 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: 12175 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 0.8066839258 21.9509862400 2 0.8164696947 22.2172705581 3 1.0664546511 29.0197072539 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.444951737506841 @@ 1 2 -198.435165968577763 @@ 1 3 -198.185181012158239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8242 % Double Excitation Contribution : 99.1758 % ||T1||/||T2|| : 0.0912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.061122 | | 7 7 | 1 1 | 62 | | 0.061122 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.612834 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.219578 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.612834 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.219578 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.234975 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.234975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.018157 Printed all double excitations greater than 0.199174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5270 % Double Excitation Contribution : 96.4730 % ||T1||/||T2|| : 0.1912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.161702 | | 6 6 | 1 1 | 55 | | -0.059107 | | 7 7 | 1 1 | 62 | | -0.059107 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.599307 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.212069 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.599307 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.212069 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.241000 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.241000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.037560 Printed all double excitations greater than 0.196441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3031 % Double Excitation Contribution : 10.6969 % ||T1||/||T2|| : 2.8894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.414884 | | 5 5 | 1 1 | 41 | | -0.813343 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.073238 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.176458 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.123987 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.087886 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.087886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.189001 Printed all double excitations greater than 0.065412 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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 0.9830492487 26.7501308045 2 1.0255106626 27.9055646502 3 1.0612167655 28.8771771349 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.268586414542312 @@ 1 2 -198.226125000717246 @@ 1 3 -198.190418897815874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9179 % Double Excitation Contribution (+/-): 0.2331 % / 0.8491 % ||T1||/||T2|| : 9.5608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.273669 | | 3 3 | 1 1 | 34 | | 0.273669 | | 5 5 | 1 1 | 41 | | 0.682030 | | 6 6 | 1 1 | 55 | | 0.412499 | | 7 7 | 1 1 | 62 | | 0.412499 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.027101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8177 % Double Excitation Contribution (+/-): 0.3008 % / 0.8816 % ||T1||/||T2|| : 9.1421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.485436 | | 2 2 | 1 1 | 27 | | -0.222138 | | 3 3 | 1 1 | 34 | | -0.222138 | | 5 5 | 1 1 | 41 | | 0.604072 | | 5 5 | 2 1 | 42 | | -0.220292 | | 6 6 | 1 1 | 55 | | -0.341106 | | 7 7 | 1 1 | 62 | | -0.341106 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.028377 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.023927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1371 % Double Excitation Contribution (+/-): 0.1974 % / 0.6655 % ||T1||/||T2|| : 10.7185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.334012 | | 3 3 | 1 1 | 34 | | 0.334012 | | 6 6 | 1 1 | 55 | | -0.618528 | | 7 7 | 1 1 | 62 | | 0.618528 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.024999 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.020816 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018579 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.3125822414 8.5057954684 2 0.9142306838 24.8774823946 3 1.0590129375 28.8172079265 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.939053421854595 @@ 2 2 -198.337404979429834 @@ 2 3 -198.192622725739085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0700 % Double Excitation Contribution : 3.9300 % ||T1||/||T2|| : 4.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.959399 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.112796 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.049534 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.048161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196031 Printed all double excitations greater than 0.039648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1734 % Double Excitation Contribution : 4.8266 % ||T1||/||T2|| : 4.4405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.943467 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058732 | | 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.044381 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.043958 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.068735 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.050319 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.053331 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.048808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195114 Printed all double excitations greater than 0.043939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5308 % Double Excitation Contribution : 6.4692 % ||T1||/||T2|| : 3.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.954124 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051716 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.149053 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.067328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193423 Printed all double excitations greater than 0.050869 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.2550571188 6.9404572558 2 0.8898396918 24.2137697389 3 1.0306485610 28.0453739788 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.996578544449193 @@ 2 2 -198.361795971467870 @@ 2 3 -198.220987102271806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9245 % Double Excitation Contribution (+/-): 0.2030 % / 0.8725 % ||T1||/||T2|| : 9.5904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.969599 | | 5 6 | 2 1 | 39 | | -0.206698 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.045530 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023519 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5920 % Double Excitation Contribution (+/-): 0.3380 % / 1.0699 % ||T1||/||T2|| : 8.3681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.263042 | | 5 6 | 2 1 | 39 | | 0.930122 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.032092 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034183 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.025672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7653 % Double Excitation Contribution (+/-): 0.6262 % / 1.6086 % ||T1||/||T2|| : 6.6142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.937373 | | 5 6 | 2 1 | 39 | | 0.227920 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.052028 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.077363 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.035015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029898 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.3125822414 8.5057954684 2 0.9142306838 24.8774823946 3 1.0590129375 28.8172079265 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.939053421854595 @@ 3 2 -198.337404979429834 @@ 3 3 -198.192622725739085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0700 % Double Excitation Contribution : 3.9300 % ||T1||/||T2|| : 4.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.959399 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.049534 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.048161 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.112796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196031 Printed all double excitations greater than 0.039648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1734 % Double Excitation Contribution : 4.8266 % ||T1||/||T2|| : 4.4405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.943467 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.043958 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058732 | | 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.044381 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.068735 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.050319 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.048808 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.053331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195114 Printed all double excitations greater than 0.043939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5308 % Double Excitation Contribution : 6.4692 % ||T1||/||T2|| : 3.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.954124 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051716 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.149053 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.067328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193423 Printed all double excitations greater than 0.050869 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.2550571188 6.9404572558 2 0.8898396918 24.2137697389 3 1.0306485610 28.0453739788 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.996578544449193 @@ 3 2 -198.361795971467870 @@ 3 3 -198.220987102271806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9245 % Double Excitation Contribution (+/-): 0.2030 % / 0.8725 % ||T1||/||T2|| : 9.5904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.969599 | | 5 7 | 2 1 | 42 | | -0.206698 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023519 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.045530 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5920 % Double Excitation Contribution (+/-): 0.3380 % / 1.0699 % ||T1||/||T2|| : 8.3681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.263042 | | 5 7 | 2 1 | 42 | | 0.930122 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.032092 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034183 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.025672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7653 % Double Excitation Contribution (+/-): 0.6262 % / 1.6086 % ||T1||/||T2|| : 6.6142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.937373 | | 5 7 | 2 1 | 42 | | 0.227920 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.052028 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.077363 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.035015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029898 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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 0.8066840087 21.9509884956 2 1.0927367267 29.7348789092 3 1.0972303547 29.8571567485 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.444951654613305 @@ 4 2 -198.158898936621199 @@ 4 3 -198.154405308574610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4425 % Double Excitation Contribution : 99.5575 % ||T1||/||T2|| : 0.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.044783 | | 7 6 | 1 1 | 24 | | -0.044783 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.898060 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.344332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.013303 Printed all double excitations greater than 0.199557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9423 % Double Excitation Contribution : 3.0577 % ||T1||/||T2|| : 5.6307 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 | 14 | | 0.263837 | | 3 2 | 1 1 | 7 | | -0.263837 | | 6 7 | 1 1 | 31 | | 0.643485 | | 7 6 | 1 1 | 24 | | -0.643485 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.046495 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.046495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2026 % Double Excitation Contribution : 3.7974 % ||T1||/||T2|| : 5.0333 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 | 14 | | 0.250307 | | 3 2 | 1 1 | 7 | | 0.250307 | | 6 7 | 1 1 | 31 | | 0.646173 | | 7 6 | 1 1 | 24 | | 0.646173 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.041114 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.047039 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.047338 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196166 Printed all double excitations greater than 0.038974 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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 0.7842806354 21.3413616993 2 1.0612140759 28.8771039478 3 1.0932911013 29.7499642111 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.467355027833378 @@ 4 2 -198.190421587391199 @@ 4 3 -198.158344561961570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6115 % Double Excitation Contribution (+/-): 0.1790 % / 98.2095 % ||T1||/||T2|| : 0.1280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.086327 | | 7 6 | 1 1 | 24 | | -0.086327 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.908644 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.293530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.025389 Printed all double excitations greater than 0.198382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1371 % Double Excitation Contribution (+/-): 0.1974 % / 0.6655 % ||T1||/||T2|| : 10.7183 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 | 14 | | 0.334017 | | 3 2 | 1 1 | 7 | | 0.334017 | | 6 7 | 1 1 | 31 | | 0.618525 | | 7 6 | 1 1 | 24 | | 0.618525 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.020809 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.020809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8553 % Double Excitation Contribution (+/-): 0.2267 % / 0.9180 % ||T1||/||T2|| : 9.2928 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 | 14 | | -0.277121 | | 3 2 | 1 1 | 7 | | 0.277121 | | 6 7 | 1 1 | 31 | | -0.645325 | | 7 6 | 1 1 | 24 | | 0.645325 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.025264 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023125 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.023125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021399 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7129464495 19.4002597596 2 0.9512364072 25.8844593497 3 1.0381787188 28.2502799947 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.538689213728475 @@ 5 2 -198.300399256112655 @@ 5 3 -198.213456944514235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0713 % Double Excitation Contribution : 3.9287 % ||T1||/||T2|| : 4.9451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.229713 | | 3 7 | 1 1 | 63 | | 0.229713 | | 5 1 | 1 2 | 15 | | 0.906287 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.103065 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.051821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1572 % Double Excitation Contribution : 3.8428 % ||T1||/||T2|| : 5.0023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.689540 | | 3 7 | 1 1 | 63 | | -0.689540 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.058985 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.058985 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061504 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.061504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7825 % Double Excitation Contribution : 5.2175 % ||T1||/||T2|| : 4.2622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.605693 | | 3 7 | 1 1 | 63 | | 0.605693 | | 5 1 | 1 2 | 15 | | -0.281621 | | 5 1 | 2 2 | 16 | | -0.310678 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.066371 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.066371 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.052104 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.054621 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.054621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194713 Printed all double excitations greater than 0.045684 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4885203286 13.2933143560 2 0.8833467554 24.0370879507 3 0.9029326178 24.5700463789 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.763115334669720 @@ 5 2 -198.368288907911250 @@ 5 3 -198.348703045461747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3744 % Double Excitation Contribution (+/-): 0.1318 % / 0.4938 % ||T1||/||T2|| : 12.6035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.964791 | | 5 1 | 2 2 | 16 | | -0.232550 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004067 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008830 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.010973 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007551 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004160 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004297 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007885 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003919 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012723 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005672 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005582 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005582 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014032 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008232 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006068 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007236 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007236 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011981 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006557 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003749 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003749 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009708 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007106 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007138 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004117 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007885 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009603 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005706 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003600 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005103 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006458 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008140 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003363 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004036 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003246 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003600 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005103 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004113 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006458 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008140 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003363 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004036 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003246 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003641 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005808 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003482 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005424 | | 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003406 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003641 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005808 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007219 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004284 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004566 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003257 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004133 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003631 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004284 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004566 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003257 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004133 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003631 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003171 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | -0.003257 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.003244 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007948 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003424 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004963 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003573 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004632 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004444 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003550 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003438 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008959 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011872 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003424 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004963 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003573 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004632 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004444 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003550 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003438 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008959 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011872 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | 0.003250 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | -0.003250 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008154 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003530 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004121 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003791 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009270 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005581 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003395 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003234 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003301 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005101 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004251 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006111 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007129 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004708 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003279 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003390 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003390 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | -0.003250 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | -0.003250 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008154 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003530 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004121 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003791 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009270 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005581 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003395 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003234 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003301 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005101 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004251 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006111 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007129 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004708 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003390 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003279 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.003164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1036 % Double Excitation Contribution (+/-): 0.3516 % / 4.5448 % ||T1||/||T2|| : 4.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.668179 | | 3 7 | 1 1 | 63 | | 0.668179 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.134978 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.134978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195042 Printed all double excitations greater than 0.044255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0064 % Double Excitation Contribution (+/-): 0.2839 % / 43.7097 % ||T1||/||T2|| : 1.1283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.527022 | | 3 7 | 1 1 | 63 | | 0.527022 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.448878 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.448878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.149675 Printed all double excitations greater than 0.132655 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5269574636 14.3392420046 2 0.8224708318 22.3805698050 3 1.0251401717 27.8954830817 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.724678199660730 @@ 6 2 -198.429164831493665 @@ 6 3 -198.226495491552640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2947 % Double Excitation Contribution : 7.7053 % ||T1||/||T2|| : 3.4609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.940345 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.070221 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.194762 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.069672 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.068716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192140 Printed all double excitations greater than 0.055517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8564 % Double Excitation Contribution : 4.1436 % ||T1||/||T2|| : 4.8098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.968982 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.082743 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045531 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052669 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.047173 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.054360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8180 % Double Excitation Contribution : 5.1820 % ||T1||/||T2|| : 4.2776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.941383 | | 5 2 | 2 1 | 16 | | -0.228597 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.065040 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.082547 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.072395 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.050706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194749 Printed all double excitations greater than 0.045528 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4872871025 13.2597565672 2 0.8014236627 21.8078471997 3 1.0120494699 27.5392669651 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.764348560752893 @@ 6 2 -198.450212000608389 @@ 6 3 -198.239586193367160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.1932 % / 1.3501 % ||T1||/||T2|| : 7.9873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.967887 | | 5 2 | 2 1 | 16 | | -0.201527 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.032589 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.072923 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024869 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.031968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7064 % Double Excitation Contribution (+/-): 0.3665 % / 0.9271 % ||T1||/||T2|| : 8.7352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.979997 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.041556 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035016 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025232 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.023284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5416 % Double Excitation Contribution (+/-): 0.3404 % / 2.1179 % ||T1||/||T2|| : 6.2990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.942967 | | 5 2 | 2 1 | 16 | | -0.281363 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.033938 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.092119 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.041874 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.032028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.031358 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5269574636 14.3392420046 2 0.8224708318 22.3805698050 3 1.0251401717 27.8954830817 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.724678199660730 @@ 7 2 -198.429164831493665 @@ 7 3 -198.226495491552640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2947 % Double Excitation Contribution : 7.7053 % ||T1||/||T2|| : 3.4609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.940345 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.070221 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.069672 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.194762 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.068716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192140 Printed all double excitations greater than 0.055517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8564 % Double Excitation Contribution : 4.1436 % ||T1||/||T2|| : 4.8098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.968982 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.082743 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045531 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052669 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.047173 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.054360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8180 % Double Excitation Contribution : 5.1820 % ||T1||/||T2|| : 4.2776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.941383 | | 5 3 | 2 1 | 19 | | -0.228597 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.065040 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.082547 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.072395 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.050706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194749 Printed all double excitations greater than 0.045528 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4872871025 13.2597565672 2 0.8014236627 21.8078471997 3 1.0120494699 27.5392669651 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.764348560752893 @@ 7 2 -198.450212000608389 @@ 7 3 -198.239586193367160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4567 % Double Excitation Contribution (+/-): 0.1932 % / 1.3501 % ||T1||/||T2|| : 7.9873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.967887 | | 5 3 | 2 1 | 19 | | -0.201527 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.032589 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.072923 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.031968 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7064 % Double Excitation Contribution (+/-): 0.3665 % / 0.9271 % ||T1||/||T2|| : 8.7352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.979997 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.041556 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035016 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025232 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.023284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5416 % Double Excitation Contribution (+/-): 0.3404 % / 2.1179 % ||T1||/||T2|| : 6.2990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.942967 | | 5 3 | 2 1 | 19 | | -0.281363 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.033938 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.092119 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.041874 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.032028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.031358 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9022744417 24.5521364946 2 0.9512353825 25.8844314670 3 0.9551069952 25.9897834067 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.349361221619176 @@ 8 2 -198.300400280783407 @@ 8 3 -198.296528668118924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0417 % Double Excitation Contribution : 91.9583 % ||T1||/||T2|| : 0.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.200130 | | 3 6 | 1 1 | 24 | | -0.200130 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.654049 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.654049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.056716 Printed all double excitations greater than 0.191790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1572 % Double Excitation Contribution : 3.8428 % ||T1||/||T2|| : 5.0023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.689540 | | 3 6 | 1 1 | 24 | | 0.689540 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.058983 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.058983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4140 % Double Excitation Contribution : 9.5860 % ||T1||/||T2|| : 3.0711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.667282 | | 3 6 | 1 1 | 24 | | 0.667282 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.174079 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.174079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190173 Printed all double excitations greater than 0.061923 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9029323560 24.5700392550 2 0.9341996801 25.4208664239 3 0.9508010983 25.8726139918 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.348703307261559 @@ 8 2 -198.317435983176722 @@ 8 3 -198.300834565019244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0087 % Double Excitation Contribution (+/-): 0.2839 % / 43.7074 % ||T1||/||T2|| : 1.1284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.527033 | | 3 6 | 1 1 | 24 | | 0.527033 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.448868 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.448868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.149678 Printed all double excitations greater than 0.132652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7226 % Double Excitation Contribution (+/-): 0.2885 % / 6.9889 % ||T1||/||T2|| : 3.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.670789 | | 3 6 | 1 1 | 24 | | 0.670789 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.171866 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.171866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.192585 Printed all double excitations greater than 0.053953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.3556 % / 0.9629 % ||T1||/||T2|| : 8.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.697868 | | 3 6 | 1 1 | 24 | | -0.697868 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.029950 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.029950 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.024766 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.024766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2516356632716281 Iter. 1: Coupled cluster CC3 energy : -199.2661532721888022 Iter. 2: Coupled cluster CC3 energy : -199.2655329548066163 Iter. 3: Coupled cluster CC3 energy : -199.2659996526529369 Iter. 4: Coupled cluster CC3 energy : -199.2660247026409195 Iter. 5: Coupled cluster CC3 energy : -199.2660130116616415 Iter. 6: Coupled cluster CC3 energy : -199.2660115122754121 Iter. 7: Coupled cluster CC3 energy : -199.2660122507488154 Iter. 8: Coupled cluster CC3 energy : -199.2660118936763070 Iter. 9: Coupled cluster CC3 energy : -199.2660119632972737 Iter. 10: Coupled cluster CC3 energy : -199.2660119351290007 Iter. 11: Coupled cluster CC3 energy : -199.2660119461806687 Iter. 12: Coupled cluster CC3 energy : -199.2660119469983044 CC3 energy converged to within 0.10D-07 is -199.266011946998 Final 2-norm of the CC vector function: 4.53831634D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7428752609 Total RSTAR energy: -199.2516356633 Total CC3 energy: -199.2660119470 +--------------------------------------------+ ! 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: 12175 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= 1.066455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6371353727 17.3373354215 2 0.6571420803 17.8817456282 3 1.0388000373 28.2671869319 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.628876574255656 @@ 1 2 -198.608869866674780 @@ 1 3 -198.227211909711826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3215 % Double Excitation Contribution : 99.6785 % ||T1||/||T2|| : 0.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.037102 | | 7 7 | 1 1 | 62 | | 0.037102 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.630122 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.225688 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.630122 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.225688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.011340 Printed all double excitations greater than 0.199678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5088 % Double Excitation Contribution : 98.4912 % ||T1||/||T2|| : 0.1238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.106258 | | 6 6 | 1 1 | 55 | | -0.036853 | | 7 7 | 1 1 | 62 | | -0.036853 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.615538 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.220356 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.615538 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.220356 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.213826 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.213826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.024567 Printed all double excitations greater than 0.198485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2579 % Double Excitation Contribution : 20.7421 % ||T1||/||T2|| : 1.9548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.259984 | | 5 5 | 1 1 | 41 | | -0.819551 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.283331 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.156379 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.155681 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.155681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.178054 Printed all double excitations greater than 0.091087 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= 1.038800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638062 17.362556 2 0.657979 17.904516 3 1.039036 28.273599 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= 1.039036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638055 17.362353 2 0.657972 17.904333 3 1.039035 28.273570 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.226977325234174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3233 % Double Excitation Contribution : 99.6767 % ||T1||/||T2|| : 0.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.037218 | | 7 7 | 1 1 | 62 | | 0.037218 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.629905 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.225818 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.629905 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.225818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.011372 Printed all double excitations greater than 0.199676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5128 % Double Excitation Contribution : 98.4872 % ||T1||/||T2|| : 0.1239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.106372 | | 6 6 | 1 1 | 55 | | -0.036948 | | 7 7 | 1 1 | 62 | | -0.036948 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.615355 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.220454 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.615355 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.220454 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.214176 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.214176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.024600 Printed all double excitations greater than 0.198481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3548 % Double Excitation Contribution : 20.6452 % ||T1||/||T2|| : 1.9605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.261054 | | 5 5 | 1 1 | 41 | | -0.819762 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.282656 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.156255 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.154921 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.154921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.178163 Printed all double excitations greater than 0.090874 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= 0.657972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649613 17.676864 2 0.668484 18.190377 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= 0.668484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649319 17.668882 2 0.668216 18.183081 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= 0.668216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649327 17.669077 2 0.668222 18.183258 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.597789504631493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3441 % Double Excitation Contribution : 99.6559 % ||T1||/||T2|| : 0.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.038483 | | 7 7 | 1 1 | 62 | | 0.038483 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.627402 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.227111 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.627402 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.227111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.011731 Printed all double excitations greater than 0.199656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5676 % Double Excitation Contribution : 98.4324 % ||T1||/||T2|| : 0.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.107948 | | 6 6 | 1 1 | 55 | | -0.038108 | | 7 7 | 1 1 | 62 | | -0.038108 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.613226 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.221488 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.613226 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.221488 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.218189 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.218189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.025041 Printed all double excitations greater than 0.198426 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649852 17.683375 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649838 17.682996 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.616173777450172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3451 % Double Excitation Contribution : 99.6549 % ||T1||/||T2|| : 0.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.038547 | | 7 7 | 1 1 | 62 | | 0.038547 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.627290 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.227170 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.627290 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.227170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.011749 Printed all double excitations greater than 0.199655 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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= 1.061217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9823256151 26.7304397324 2 1.0239499738 27.8630961491 3 1.0619031252 28.8958539347 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.283686331876112 @@ 1 2 -198.242061973189180 @@ 1 3 -198.204108821757274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5764 % Double Excitation Contribution (+/-): 0.2840 % / 1.1396 % ||T1||/||T2|| : 8.3213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.261539 | | 3 3 | 1 1 | 34 | | 0.261539 | | 5 5 | 1 1 | 41 | | 0.715938 | | 6 6 | 1 1 | 55 | | 0.389027 | | 7 7 | 1 1 | 62 | | 0.389027 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032114 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025941 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5773 % Double Excitation Contribution (+/-): 0.3726 % / 1.0501 % ||T1||/||T2|| : 8.3241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.487130 | | 2 2 | 1 1 | 27 | | -0.237823 | | 3 3 | 1 1 | 34 | | -0.237823 | | 5 5 | 1 1 | 41 | | 0.564631 | | 5 5 | 2 1 | 42 | | -0.214746 | | 6 6 | 1 1 | 55 | | -0.362347 | | 7 7 | 1 1 | 62 | | -0.362347 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.030187 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.025538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9579 % Double Excitation Contribution (+/-): 0.2376 % / 0.8045 % ||T1||/||T2|| : 9.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.337107 | | 3 3 | 1 1 | 34 | | 0.337107 | | 6 6 | 1 1 | 55 | | -0.616107 | | 7 7 | 1 1 | 62 | | 0.616107 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.028230 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.023773 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.023773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020417 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= 1.061903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.982326 26.730454 2 1.023950 27.863109 3 1.061904 28.895883 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 -198.204107763606714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5764 % Double Excitation Contribution (+/-): 0.2840 % / 1.1396 % ||T1||/||T2|| : 8.3213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.261537 | | 3 3 | 1 1 | 34 | | 0.261537 | | 5 5 | 1 1 | 41 | | 0.715943 | | 6 6 | 1 1 | 55 | | 0.389024 | | 7 7 | 1 1 | 62 | | 0.389024 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032115 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025941 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5773 % Double Excitation Contribution (+/-): 0.3726 % / 1.0500 % ||T1||/||T2|| : 8.3241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.487131 | | 2 2 | 1 1 | 27 | | -0.237825 | | 3 3 | 1 1 | 34 | | -0.237825 | | 5 5 | 1 1 | 41 | | 0.564624 | | 5 5 | 2 1 | 42 | | -0.214745 | | 6 6 | 1 1 | 55 | | -0.362350 | | 7 7 | 1 1 | 62 | | -0.362350 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.030187 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.025538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9579 % Double Excitation Contribution (+/-): 0.2376 % / 0.8045 % ||T1||/||T2|| : 9.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.337107 | | 3 3 | 1 1 | 34 | | 0.337107 | | 6 6 | 1 1 | 55 | | -0.616107 | | 7 7 | 1 1 | 62 | | 0.616107 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.028230 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.023773 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.023773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020417 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= 1.023950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.982343 26.730901 2 1.023969 27.863618 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.242042782086770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5793 % Double Excitation Contribution (+/-): 0.2837 % / 1.1371 % ||T1||/||T2|| : 8.3299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.261751 | | 3 3 | 1 1 | 34 | | 0.261751 | | 5 5 | 1 1 | 41 | | 0.715405 | | 6 6 | 1 1 | 55 | | 0.389383 | | 7 7 | 1 1 | 62 | | 0.389383 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032063 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025906 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5780 % Double Excitation Contribution (+/-): 0.3721 % / 1.0499 % ||T1||/||T2|| : 8.3260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.487087 | | 2 2 | 1 1 | 27 | | -0.237577 | | 3 3 | 1 1 | 34 | | -0.237577 | | 5 5 | 1 1 | 41 | | 0.565285 | | 5 5 | 2 1 | 42 | | -0.214817 | | 6 6 | 1 1 | 55 | | -0.362014 | | 7 7 | 1 1 | 62 | | -0.362014 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.030197 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.025538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023850 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.982343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.982359 26.731357 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.283652631353931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5840 % Double Excitation Contribution (+/-): 0.2829 % / 1.1331 % ||T1||/||T2|| : 8.3440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.261888 | | 3 3 | 1 1 | 34 | | 0.261888 | | 5 5 | 1 1 | 41 | | 0.714968 | | 6 6 | 1 1 | 55 | | 0.389753 | | 7 7 | 1 1 | 62 | | 0.389753 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032025 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025826 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023799 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.059013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3106798974 8.4540300554 2 0.9121999830 24.8222242135 3 1.0550634535 28.7097369999 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.955332049562259 @@ 2 2 -198.353811964008344 @@ 2 3 -198.210948493468180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1784 % Double Excitation Contribution : 4.8216 % ||T1||/||T2|| : 4.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.954506 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.133294 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056219 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195119 Printed all double excitations greater than 0.043916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4850 % Double Excitation Contribution : 6.5150 % ||T1||/||T2|| : 3.7880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.934553 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074615 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057148 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080987 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055867 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.064236 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.065364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.193375 Printed all double excitations greater than 0.051049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4750 % Double Excitation Contribution : 9.5250 % ||T1||/||T2|| : 3.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.941682 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.061971 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.198449 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.079617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190237 Printed all double excitations greater than 0.061725 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= 1.055063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310684 8.454131 2 0.912200 24.822229 3 1.055063 28.709733 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 -198.210948651992510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1784 % Double Excitation Contribution : 4.8216 % ||T1||/||T2|| : 4.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.954508 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.133294 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056219 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195119 Printed all double excitations greater than 0.043916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4867 % Double Excitation Contribution : 6.5133 % ||T1||/||T2|| : 3.7886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.934565 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074602 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057135 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080974 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055862 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.064228 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.065350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.193377 Printed all double excitations greater than 0.051042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4779 % Double Excitation Contribution : 9.5221 % ||T1||/||T2|| : 3.0825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.941697 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.061957 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.198418 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.079611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190240 Printed all double excitations greater than 0.061716 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= 0.912200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310852 8.458719 2 0.912195 24.822087 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.353816993775382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2050 % Double Excitation Contribution : 4.7950 % ||T1||/||T2|| : 4.4559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.954680 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.132717 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056058 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5592 % Double Excitation Contribution : 6.4408 % ||T1||/||T2|| : 3.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.935052 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.073910 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056529 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080584 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055721 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.063820 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.064686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.193452 Printed all double excitations greater than 0.050757 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311503 8.476432 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311503 8.476418 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.954509317184744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4764 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 | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.955277 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.130691 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055476 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195241 Printed all double excitations greater than 0.043371 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.030649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2541032505 6.9145011775 2 0.8883324935 24.1727567861 3 1.0272063059 27.9517054519 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.011908696530298 @@ 2 2 -198.377679453525218 @@ 2 3 -198.238805641129801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.2303 % / 1.0664 % ||T1||/||T2|| : 8.7249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.967965 | | 5 6 | 2 1 | 39 | | -0.208946 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.053958 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026481 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.033057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0913 % Double Excitation Contribution (+/-): 0.4549 % / 1.4538 % ||T1||/||T2|| : 7.1688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.261225 | | 5 6 | 2 1 | 39 | | 0.926558 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028823 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037631 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040372 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.031181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6145 % Double Excitation Contribution (+/-): 0.9298 % / 2.4557 % ||T1||/||T2|| : 5.3420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.937008 | | 5 6 | 2 1 | 39 | | 0.212074 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.067759 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.103621 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.041751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196585 Printed all double excitations greater than 0.036800 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= 1.027206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254103 6.914484 2 0.888322 24.172481 3 1.027187 27.951190 Converged root to diff. 0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.238824571020530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.2303 % / 1.0664 % ||T1||/||T2|| : 8.7249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.967966 | | 5 6 | 2 1 | 39 | | -0.208940 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.053958 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026482 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.033057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0913 % Double Excitation Contribution (+/-): 0.4549 % / 1.4538 % ||T1||/||T2|| : 7.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.261188 | | 5 6 | 2 1 | 39 | | 0.926570 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028823 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037632 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040374 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.031181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6145 % Double Excitation Contribution (+/-): 0.9298 % / 2.4557 % ||T1||/||T2|| : 5.3421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.937019 | | 5 6 | 2 1 | 39 | | 0.212034 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.067759 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.103620 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.041751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196585 Printed all double excitations greater than 0.036799 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= 0.888322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254247 6.918423 2 0.888317 24.172344 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.377694616724227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7101 % Double Excitation Contribution (+/-): 0.2294 % / 1.0604 % ||T1||/||T2|| : 8.7480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.968043 | | 5 6 | 2 1 | 39 | | -0.208755 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.053727 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026416 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.032934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1120 % Double Excitation Contribution (+/-): 0.4499 % / 1.4381 % ||T1||/||T2|| : 7.2088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.260972 | | 5 6 | 2 1 | 39 | | 0.926847 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028525 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037427 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040175 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027481 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254855 6.934964 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254853 6.934897 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.011159156593749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7358 % Double Excitation Contribution (+/-): 0.2265 % / 1.0376 % ||T1||/||T2|| : 8.8376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.968326 | | 5 6 | 2 1 | 39 | | -0.208080 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.052785 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026145 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.032484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022487 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.059013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3106798974 8.4540300554 2 0.9121999830 24.8222242135 3 1.0550634535 28.7097369999 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.955332049562287 @@ 3 2 -198.353811964008344 @@ 3 3 -198.210948493468180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1784 % Double Excitation Contribution : 4.8216 % ||T1||/||T2|| : 4.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.954506 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056219 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050767 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.133294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195119 Printed all double excitations greater than 0.043916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4850 % Double Excitation Contribution : 6.5150 % ||T1||/||T2|| : 3.7880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.934553 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057148 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074615 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080987 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055867 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.065364 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.064236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.193375 Printed all double excitations greater than 0.051049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4750 % Double Excitation Contribution : 9.5250 % ||T1||/||T2|| : 3.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.941682 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.061971 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.198449 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.079617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190237 Printed all double excitations greater than 0.061725 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= 1.055063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310684 8.454131 2 0.912200 24.822229 3 1.055063 28.709733 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 -198.210948651992510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1784 % Double Excitation Contribution : 4.8216 % ||T1||/||T2|| : 4.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.954508 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056219 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050766 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.133294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195119 Printed all double excitations greater than 0.043916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4867 % Double Excitation Contribution : 6.5133 % ||T1||/||T2|| : 3.7886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.934565 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057135 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074602 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080974 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055862 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.065350 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.064228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.193377 Printed all double excitations greater than 0.051042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4779 % Double Excitation Contribution : 9.5221 % ||T1||/||T2|| : 3.0825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.941697 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.061957 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.198418 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.079611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190240 Printed all double excitations greater than 0.061716 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= 0.912200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310852 8.458719 2 0.912195 24.822087 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.353816993775411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2050 % Double Excitation Contribution : 4.7950 % ||T1||/||T2|| : 4.4559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.954680 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056058 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050721 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.132717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5592 % Double Excitation Contribution : 6.4408 % ||T1||/||T2|| : 3.8113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.935052 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056529 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.073910 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080584 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055721 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.064686 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.063820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.193452 Printed all double excitations greater than 0.050757 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311503 8.476432 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311503 8.476418 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.954509317184744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4764 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 | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.955277 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055476 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050555 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.130691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195241 Printed all double excitations greater than 0.043371 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.030649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2541032505 6.9145011775 2 0.8883324935 24.1727567861 3 1.0272063059 27.9517054519 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.011908696530298 @@ 3 2 -198.377679453525246 @@ 3 3 -198.238805641129801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.2303 % / 1.0664 % ||T1||/||T2|| : 8.7249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.967965 | | 5 7 | 2 1 | 42 | | -0.208946 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026481 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.053958 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.033057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0913 % Double Excitation Contribution (+/-): 0.4549 % / 1.4538 % ||T1||/||T2|| : 7.1688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.261225 | | 5 7 | 2 1 | 42 | | 0.926558 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028823 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037631 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040372 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.031181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6145 % Double Excitation Contribution (+/-): 0.9298 % / 2.4557 % ||T1||/||T2|| : 5.3420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.937008 | | 5 7 | 2 1 | 42 | | 0.212074 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.067759 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.103621 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.041751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196585 Printed all double excitations greater than 0.036800 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= 1.027206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254103 6.914484 2 0.888322 24.172481 3 1.027187 27.951190 Converged root to diff. 0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.238824571020530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.2303 % / 1.0664 % ||T1||/||T2|| : 8.7249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.967966 | | 5 7 | 2 1 | 42 | | -0.208940 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026482 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.053958 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.033057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0913 % Double Excitation Contribution (+/-): 0.4549 % / 1.4538 % ||T1||/||T2|| : 7.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.261188 | | 5 7 | 2 1 | 42 | | 0.926570 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028823 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037632 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040374 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.031181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6145 % Double Excitation Contribution (+/-): 0.9298 % / 2.4557 % ||T1||/||T2|| : 5.3421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.937019 | | 5 7 | 2 1 | 42 | | 0.212034 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.067759 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.103620 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.041751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196585 Printed all double excitations greater than 0.036799 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= 0.888322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254247 6.918423 2 0.888317 24.172344 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.377694616724256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7101 % Double Excitation Contribution (+/-): 0.2294 % / 1.0604 % ||T1||/||T2|| : 8.7480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.968043 | | 5 7 | 2 1 | 42 | | -0.208755 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026416 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.053727 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.032934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1120 % Double Excitation Contribution (+/-): 0.4499 % / 1.4381 % ||T1||/||T2|| : 7.2088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.260972 | | 5 7 | 2 1 | 42 | | 0.926847 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028525 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037427 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040175 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027481 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254855 6.934964 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254853 6.934897 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.011159156593777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7358 % Double Excitation Contribution (+/-): 0.2265 % / 1.0376 % ||T1||/||T2|| : 8.8376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.968326 | | 5 7 | 2 1 | 42 | | -0.208080 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026145 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.052785 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.032484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022487 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 1.097230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6360912449 17.3089232576 2 1.0933868905 29.7525707689 3 1.0967797697 29.8448957059 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.629920702097337 @@ 4 2 -198.172625056448652 @@ 4 3 -198.169232177339552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1713 % Double Excitation Contribution : 99.8287 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.027074 | | 7 6 | 1 1 | 24 | | -0.027074 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922697 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.275674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.008277 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3293 % Double Excitation Contribution : 3.6707 % ||T1||/||T2|| : 5.1228 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 | 14 | | 0.264139 | | 3 2 | 1 1 | 7 | | -0.264139 | | 6 7 | 1 1 | 31 | | 0.640968 | | 7 6 | 1 1 | 24 | | -0.640968 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053904 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9534 % Double Excitation Contribution : 5.0466 % ||T1||/||T2|| : 4.3377 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 | 14 | | 0.252346 | | 3 2 | 1 1 | 7 | | 0.252346 | | 6 7 | 1 1 | 31 | | 0.640509 | | 7 6 | 1 1 | 24 | | 0.640509 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.084626 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.054421 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044929 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= 1.096780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636107 17.309344 2 1.093386 29.752558 3 1.096779 29.844888 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.169232477420508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1713 % Double Excitation Contribution : 99.8287 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.027075 | | 7 6 | 1 1 | 24 | | -0.027075 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922697 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.275674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.008277 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3293 % Double Excitation Contribution : 3.6707 % ||T1||/||T2|| : 5.1228 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 | 14 | | 0.264139 | | 3 2 | 1 1 | 7 | | -0.264139 | | 6 7 | 1 1 | 31 | | 0.640968 | | 7 6 | 1 1 | 24 | | -0.640968 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053904 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9534 % Double Excitation Contribution : 5.0466 % ||T1||/||T2|| : 4.3377 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 | 14 | | 0.252346 | | 3 2 | 1 1 | 7 | | 0.252346 | | 6 7 | 1 1 | 31 | | 0.640509 | | 7 6 | 1 1 | 24 | | 0.640509 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.084626 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.054421 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044929 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= 1.093386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.636223 17.312501 2 1.093383 29.752459 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.172629173769735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1713 % Double Excitation Contribution : 99.8287 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.027083 | | 7 6 | 1 1 | 24 | | -0.027083 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922672 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.275738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.008279 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3293 % Double Excitation Contribution : 3.6707 % ||T1||/||T2|| : 5.1228 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 | 14 | | 0.264139 | | 3 2 | 1 1 | 7 | | -0.264139 | | 6 7 | 1 1 | 31 | | 0.640968 | | 7 6 | 1 1 | 24 | | -0.640968 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053904 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038318 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.636223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650213 17.693196 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.650213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649827 17.682694 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649838 17.682985 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.616174172732343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1851 % Double Excitation Contribution : 99.8149 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.028225 | | 7 6 | 1 1 | 24 | | -0.028225 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.918805 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.285977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.008604 Printed all double excitations greater than 0.199815 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 1.093291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6051479240 16.4669126643 2 1.0619201286 28.8963166199 3 1.0921873255 29.7199289423 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.660864022982310 @@ 4 2 -198.204091818388633 @@ 4 3 -198.173824621538444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6041 % Double Excitation Contribution (+/-): 0.1643 % / 99.2316 % ||T1||/||T2|| : 0.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.051119 | | 7 6 | 1 1 | 24 | | -0.051119 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937730 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.208383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.015545 Printed all double excitations greater than 0.199395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9564 % Double Excitation Contribution (+/-): 0.2380 % / 0.8056 % ||T1||/||T2|| : 9.7376 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 | 14 | | 0.337155 | | 3 2 | 1 1 | 7 | | 0.337155 | | 6 7 | 1 1 | 31 | | 0.616075 | | 7 6 | 1 1 | 24 | | 0.616075 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023795 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9449 % Double Excitation Contribution (+/-): 0.3031 % / 1.7520 % ||T1||/||T2|| : 6.9036 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 | 14 | | -0.288311 | | 3 2 | 1 1 | 7 | | 0.288311 | | 6 7 | 1 1 | 31 | | -0.636804 | | 7 6 | 1 1 | 24 | | 0.636804 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.079734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028671 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= 1.092187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605190 16.468056 2 1.061918 28.896269 3 1.092186 29.719880 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.173826430985116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6042 % Double Excitation Contribution (+/-): 0.1643 % / 99.2315 % ||T1||/||T2|| : 0.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.051123 | | 7 6 | 1 1 | 24 | | -0.051123 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937729 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.208382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.015546 Printed all double excitations greater than 0.199395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9564 % Double Excitation Contribution (+/-): 0.2380 % / 0.8056 % ||T1||/||T2|| : 9.7376 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 | 14 | | 0.337155 | | 3 2 | 1 1 | 7 | | 0.337155 | | 6 7 | 1 1 | 31 | | 0.616075 | | 7 6 | 1 1 | 24 | | 0.616075 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023795 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9449 % Double Excitation Contribution (+/-): 0.3031 % / 1.7520 % ||T1||/||T2|| : 6.9036 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 | 14 | | -0.288311 | | 3 2 | 1 1 | 7 | | 0.288311 | | 6 7 | 1 1 | 31 | | -0.636804 | | 7 6 | 1 1 | 24 | | 0.636804 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.079734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028671 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= 1.061918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606337 16.499261 2 1.061902 28.895834 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.204109545715738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6086 % Double Excitation Contribution (+/-): 0.1643 % / 99.2271 % ||T1||/||T2|| : 0.0783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.051330 | | 7 6 | 1 1 | 24 | | -0.051330 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937400 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.209436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.015602 Printed all double excitations greater than 0.199390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9576 % Double Excitation Contribution (+/-): 0.2376 % / 0.8048 % ||T1||/||T2|| : 9.7432 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 | 14 | | 0.337129 | | 3 2 | 1 1 | 7 | | 0.337129 | | 6 7 | 1 1 | 31 | | 0.616094 | | 7 6 | 1 1 | 24 | | 0.616094 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023777 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020420 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621565 16.913641 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.621565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621108 16.901205 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.621108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621121 16.901576 Converged root to diff. -0.000014 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.644890449087825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6615 % Double Excitation Contribution (+/-): 0.1638 % / 99.1746 % ||T1||/||T2|| : 0.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.053719 | | 7 6 | 1 1 | 24 | | -0.053719 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.933436 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.221989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.016267 Printed all double excitations greater than 0.199337 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.038179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7067784958 19.2324211996 2 0.9507768305 25.8719536314 3 1.0325148299 28.0961577387 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.559233451232615 @@ 5 2 -198.315235116545978 @@ 5 3 -198.233497117106509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3636 % Double Excitation Contribution : 4.6364 % ||T1||/||T2|| : 4.5352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.211119 | | 3 7 | 1 1 | 63 | | 0.211119 | | 5 1 | 1 2 | 15 | | 0.912391 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115873 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195309 Printed all double excitations greater than 0.043065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2694 % Double Excitation Contribution : 5.7306 % ||T1||/||T2|| : 4.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.682480 | | 3 7 | 1 1 | 63 | | -0.682480 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.068720 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.068720 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.069462 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.069462 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.063870 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.063870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194185 Printed all double excitations greater than 0.047877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5054 % Double Excitation Contribution : 12.4946 % ||T1||/||T2|| : 2.6464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.583166 | | 3 7 | 1 1 | 63 | | 0.583166 | | 5 1 | 1 2 | 15 | | -0.268126 | | 5 1 | 2 2 | 16 | | -0.278423 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.074004 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.074004 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.078630 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.155978 | | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.071075 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.155978 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.071075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.187089 Printed all double excitations greater than 0.070695 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.032515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706795 19.232857 2 0.950771 25.871802 3 1.032528 28.096513 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.233484072054864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3637 % Double Excitation Contribution : 4.6363 % ||T1||/||T2|| : 4.5353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.211146 | | 3 7 | 1 1 | 63 | | 0.211146 | | 5 1 | 1 2 | 15 | | 0.912378 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115874 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195309 Printed all double excitations greater than 0.043064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2694 % Double Excitation Contribution : 5.7306 % ||T1||/||T2|| : 4.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.682480 | | 3 7 | 1 1 | 63 | | -0.682480 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.068720 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.068720 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.069462 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.069462 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.063870 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.063870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194185 Printed all double excitations greater than 0.047877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5417 % Double Excitation Contribution : 12.4583 % ||T1||/||T2|| : 2.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.583287 | | 3 7 | 1 1 | 63 | | 0.583287 | | 5 1 | 1 2 | 15 | | -0.268166 | | 5 1 | 2 2 | 16 | | -0.278593 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.074003 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.074003 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.078539 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.155511 | | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.070967 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.155511 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.070967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.187127 Printed all double excitations greater than 0.070593 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.950771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707041 19.239568 2 0.950769 25.871732 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.315243270042942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3768 % Double Excitation Contribution : 4.6232 % ||T1||/||T2|| : 4.5420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.211628 | | 3 7 | 1 1 | 63 | | 0.211628 | | 5 1 | 1 2 | 15 | | 0.912216 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115685 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195322 Printed all double excitations greater than 0.043003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3701 % Double Excitation Contribution : 5.6299 % ||T1||/||T2|| : 4.0942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.682856 | | 3 7 | 1 1 | 63 | | -0.682856 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.068534 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.068534 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.069249 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.069249 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.061307 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.061307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.194289 Printed all double excitations greater than 0.047455 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.707041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707714 19.257869 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.707714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707712 19.257825 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.558299863871042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4102 % Double Excitation Contribution : 4.5898 % ||T1||/||T2|| : 4.5593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.212941 | | 3 7 | 1 1 | 63 | | 0.212941 | | 5 1 | 1 2 | 15 | | 0.911752 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115201 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042848 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.902933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4889590242 13.3052518716 2 0.7679827986 20.8978750005 3 0.7716209120 20.9968731009 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.777052922755132 @@ 5 2 -198.498029148355556 @@ 5 3 -198.494391034995687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2968 % Double Excitation Contribution (+/-): 0.1433 % / 0.5599 % ||T1||/||T2|| : 11.8827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.964645 | | 5 1 | 2 2 | 16 | | -0.232072 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004167 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009521 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011858 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007795 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004310 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004512 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008310 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004170 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013291 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006051 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005769 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005769 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.016079 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008824 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006274 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007944 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007944 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012917 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007051 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004003 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004003 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010227 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007250 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007353 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004176 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008310 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010237 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006024 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003974 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005368 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007124 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008947 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003651 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004320 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003974 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005368 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004325 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007124 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008947 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003651 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004320 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005949 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003586 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005514 | | 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003361 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005949 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007723 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004382 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004626 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003468 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004257 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003546 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004382 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004626 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003468 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004257 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003546 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008225 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003700 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005215 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003576 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004574 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004579 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003675 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003495 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009703 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012650 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003700 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005215 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003576 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004574 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004579 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003675 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003495 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009703 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012650 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009200 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003881 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004411 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003940 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010420 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006156 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003708 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003358 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007906 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005319 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006636 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007561 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004941 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003825 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003834 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003834 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009200 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003881 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004411 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003940 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010420 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006156 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003708 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003358 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007906 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005319 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006636 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007561 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004941 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003834 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003825 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8749 % Double Excitation Contribution (+/-): 0.1728 % / 96.9523 % ||T1||/||T2|| : 0.1720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.116289 | | 3 7 | 1 1 | 63 | | 0.116289 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.671211 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.671211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.033911 Printed all double excitations greater than 0.197104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7938 % Double Excitation Contribution (+/-): 0.1695 % / 95.0367 % ||T1||/||T2|| : 0.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.146213 | | 3 7 | 1 1 | 63 | | -0.146213 | | 5 1 | 1 2 | 15 | | -0.050811 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.664335 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.664335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.043790 Printed all double excitations greater than 0.195147 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489132 13.309955 2 0.770798 20.974476 3 0.774402 21.072551 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489129 13.309889 2 0.770742 20.972946 3 0.774347 21.071067 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.491664477468021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2986 % Double Excitation Contribution (+/-): 0.1431 % / 0.5584 % ||T1||/||T2|| : 11.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.964661 | | 5 1 | 2 2 | 16 | | -0.232033 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004165 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009506 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011837 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007792 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004308 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004508 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008301 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004165 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013283 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006045 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005763 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005763 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.016032 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008812 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006273 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007924 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007924 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012902 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007040 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003997 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003997 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010216 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007247 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007350 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004175 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008301 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010224 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006018 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003966 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005363 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007105 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008923 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003643 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004313 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003966 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005363 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004321 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007105 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008923 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003643 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004313 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005947 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003582 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005513 | | 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003363 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005947 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007713 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004382 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004626 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003461 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004253 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003548 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004382 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004626 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003461 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004253 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003548 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008218 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003690 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005206 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003576 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004577 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004577 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003673 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003494 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009686 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012634 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003690 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005206 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003576 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004577 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004577 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003673 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003494 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009686 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012634 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009178 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003875 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004405 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003937 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010395 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006139 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003704 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003357 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007826 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005290 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006621 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007554 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004937 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003810 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003825 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003825 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009178 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003875 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004405 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003937 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010395 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006139 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003704 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003357 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007826 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005290 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006621 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007554 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004937 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003825 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003810 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9909 % Double Excitation Contribution (+/-): 0.1728 % / 96.8363 % ||T1||/||T2|| : 0.1756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.118759 | | 3 7 | 1 1 | 63 | | 0.118759 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.670754 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.670754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.034588 Printed all double excitations greater than 0.196986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0228 % Double Excitation Contribution (+/-): 0.1699 % / 94.8073 % ||T1||/||T2|| : 0.2300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.150049 | | 3 7 | 1 1 | 63 | | -0.150049 | | 5 1 | 1 2 | 15 | | -0.050671 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.663474 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.663474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.044823 Printed all double excitations greater than 0.194912 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.770742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489133 13.309975 2 0.770816 20.974960 Converged root to diff. -0.000074 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.495196331285968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2986 % Double Excitation Contribution (+/-): 0.1431 % / 0.5584 % ||T1||/||T2|| : 11.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.964661 | | 5 1 | 2 2 | 16 | | -0.232033 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004165 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009506 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011837 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007792 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004308 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004508 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008301 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004165 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013283 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006045 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005763 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005763 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.016032 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008812 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006273 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007924 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007924 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012902 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007040 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003997 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003997 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010216 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007247 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007350 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004175 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008301 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010224 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006018 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003966 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005363 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007105 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008923 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003643 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004313 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003966 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005363 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004321 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007105 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008923 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003643 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004313 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005947 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003582 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005513 | | 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003363 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005947 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007713 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004382 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004626 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003461 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004253 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003548 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004382 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004626 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003461 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004253 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003548 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008218 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003690 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005206 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003576 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004577 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004577 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003673 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003494 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009686 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012634 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003690 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005206 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003576 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004577 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004577 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003673 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003494 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009686 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012634 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009178 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003875 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004405 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003937 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010395 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006139 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003704 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003357 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007826 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005290 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006621 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007554 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004937 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003810 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003825 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003825 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009178 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003875 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004405 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003937 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010395 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006139 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003704 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003357 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007826 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005290 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006621 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007554 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004937 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003825 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003810 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9909 % Double Excitation Contribution (+/-): 0.1728 % / 96.8363 % ||T1||/||T2|| : 0.1756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.118759 | | 3 7 | 1 1 | 63 | | 0.118759 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.670754 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.670754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.034588 Printed all double excitations greater than 0.196986 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489480 13.319440 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489480 13.319433 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.776531782964042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3023 % Double Excitation Contribution (+/-): 0.1425 % / 0.5552 % ||T1||/||T2|| : 11.9302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.964694 | | 5 1 | 2 2 | 16 | | -0.231943 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004162 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009474 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011797 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007787 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004302 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004500 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008285 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004155 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013263 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006033 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005750 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005750 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015928 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008786 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006267 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007888 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007888 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012866 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007018 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003984 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003984 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010192 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007243 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007344 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004174 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008285 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010196 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006008 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003948 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005353 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007067 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008880 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003630 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004299 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003948 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005353 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004313 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007067 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008880 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003630 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004299 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005944 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003572 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005510 | | 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003364 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005944 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007686 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004381 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004624 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003449 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004246 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003552 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004381 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004624 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003449 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004246 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003552 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008211 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003672 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005191 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003575 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004581 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004574 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003669 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003492 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009650 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012604 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003672 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005191 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003575 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004581 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004574 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003669 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003492 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009650 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012604 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009118 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003857 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004395 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003932 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010330 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006107 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003689 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003356 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007718 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005232 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006590 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007538 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004928 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003765 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003804 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003804 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009118 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003857 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004395 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003932 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010330 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006107 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003689 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003356 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007718 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005232 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006590 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007538 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004928 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003804 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003765 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.003341 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.025140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5192999995 14.1308718065 2 0.8228250480 22.3902085177 3 0.9965614995 27.1178178517 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.746711947503059 @@ 6 2 -198.443186899034430 @@ 6 3 -198.269450447501271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4822 % Double Excitation Contribution : 11.5178 % ||T1||/||T2|| : 2.7717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.920134 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.084610 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.258792 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075433 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.078330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.188130 Printed all double excitations greater than 0.067876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7128 % Double Excitation Contribution : 5.2872 % ||T1||/||T2|| : 4.2325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.963702 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.097972 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.049198 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050565 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060325 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.054876 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.046085 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.062006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194641 Printed all double excitations greater than 0.045988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0746 % Double Excitation Contribution : 81.9254 % ||T1||/||T2|| : 0.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.343922 | | 5 2 | 1 1 | 15 | | 0.210279 | | 5 2 | 2 1 | 16 | | -0.115448 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.842544 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.190752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.085029 Printed all double excitations greater than 0.181025 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.996561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519360 14.132501 2 0.822793 22.389345 3 0.997249 27.136525 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.997249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519359 14.132466 2 0.822795 22.389383 3 0.997233 27.136081 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.268779288729149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5087 % Double Excitation Contribution : 11.4913 % ||T1||/||T2|| : 2.7753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.920281 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.084537 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.258381 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075409 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.078263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7222 % Double Excitation Contribution : 5.2778 % ||T1||/||T2|| : 4.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.963751 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.097861 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.049122 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050538 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060252 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.054801 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.046015 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.061940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194651 Printed all double excitations greater than 0.045947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6102 % Double Excitation Contribution : 81.3898 % ||T1||/||T2|| : 0.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.351547 | | 5 2 | 1 1 | 15 | | 0.209307 | | 5 2 | 2 1 | 16 | | -0.117198 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.839572 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.190790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.086279 Printed all double excitations greater than 0.180433 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.822795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519721 14.142315 2 0.822632 22.384949 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.822632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519721 14.142323 2 0.822631 22.384941 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.443380475957298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6651 % Double Excitation Contribution : 11.3349 % ||T1||/||T2|| : 2.7968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.921147 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.084118 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.255958 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075285 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.077827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.188324 Printed all double excitations greater than 0.067335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7782 % Double Excitation Contribution : 5.2218 % ||T1||/||T2|| : 4.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.964023 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.097156 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.048614 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050359 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.059852 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.054388 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.061560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194708 Printed all double excitations greater than 0.045702 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520302 14.158148 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520301 14.158123 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.745710489402768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9043 % Double Excitation Contribution : 11.0957 % ||T1||/||T2|| : 2.8306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.922464 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.083439 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.252203 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075078 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.077216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.188578 Printed all double excitations greater than 0.066620 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.012049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4833387755 13.1523171234 2 0.8022081558 21.8291943430 3 0.9271332132 25.2285780784 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.782673171508634 @@ 6 2 -198.463803791230532 @@ 6 3 -198.338878733789500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7809 % Double Excitation Contribution (+/-): 0.2141 % / 2.0049 % ||T1||/||T2|| : 6.6381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.963913 | | 5 2 | 2 1 | 16 | | -0.204219 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.039449 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.099959 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.037044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197768 Printed all double excitations greater than 0.029793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2897 % Double Excitation Contribution (+/-): 0.4807 % / 1.2296 % ||T1||/||T2|| : 7.5808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.977991 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048759 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.026449 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041480 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029380 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0647 % Double Excitation Contribution (+/-): 2.7666 % / 79.1688 % ||T1||/||T2|| : 0.4695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.288808 | | 5 2 | 1 1 | 15 | | 0.272429 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.833023 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.182362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.085005 Printed all double excitations greater than 0.181036 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.927133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483460 13.155616 2 0.802118 21.826750 3 0.929555 25.294487 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.929555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483461 13.155630 2 0.802126 21.826969 3 0.929494 25.292817 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.336517992064842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7960 % Double Excitation Contribution (+/-): 0.2137 % / 1.9903 % ||T1||/||T2|| : 6.6613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.964015 | | 5 2 | 2 1 | 16 | | -0.204095 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.039336 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.099402 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3011 % Double Excitation Contribution (+/-): 0.4779 % / 1.2211 % ||T1||/||T2|| : 7.6066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.978062 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048603 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041320 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029269 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4841 % Double Excitation Contribution (+/-): 2.7532 % / 78.7627 % ||T1||/||T2|| : 0.4762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.297473 | | 5 2 | 1 1 | 15 | | 0.270575 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.830561 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.182362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.085986 Printed all double excitations greater than 0.180572 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483637 13.160444 2 0.802006 21.823681 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483637 13.160442 2 0.802005 21.823671 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.464006765284381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8177 % Double Excitation Contribution (+/-): 0.2132 % / 1.9692 % ||T1||/||T2|| : 6.6950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.964166 | | 5 2 | 2 1 | 16 | | -0.203906 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.039190 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.098596 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3170 % Double Excitation Contribution (+/-): 0.4738 % / 1.2092 % ||T1||/||T2|| : 7.6431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.978145 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048382 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041104 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029120 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025946 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484062 13.172003 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484062 13.172009 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.781949505139949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8654 % Double Excitation Contribution (+/-): 0.2119 % / 1.9227 % ||T1||/||T2|| : 6.7711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.964495 | | 5 2 | 2 1 | 16 | | -0.203495 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.038835 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.096809 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029220 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.025140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5192999995 14.1308718065 2 0.8228250480 22.3902085177 3 0.9965614995 27.1178178517 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.746711947503059 @@ 7 2 -198.443186899034430 @@ 7 3 -198.269450447501271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4822 % Double Excitation Contribution : 11.5178 % ||T1||/||T2|| : 2.7717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.920134 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.084610 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075433 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.258792 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.078330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.188130 Printed all double excitations greater than 0.067876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7128 % Double Excitation Contribution : 5.2872 % ||T1||/||T2|| : 4.2325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.963702 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.097972 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.049198 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050565 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060325 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.046085 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.054876 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.062006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194641 Printed all double excitations greater than 0.045988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0746 % Double Excitation Contribution : 81.9254 % ||T1||/||T2|| : 0.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.343922 | | 5 3 | 1 1 | 18 | | 0.210279 | | 5 3 | 2 1 | 19 | | -0.115448 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.842544 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.190752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.085029 Printed all double excitations greater than 0.181025 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.996561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519360 14.132501 2 0.822793 22.389345 3 0.997249 27.136525 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.997249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519359 14.132466 2 0.822795 22.389383 3 0.997233 27.136081 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.268779288729149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5087 % Double Excitation Contribution : 11.4913 % ||T1||/||T2|| : 2.7753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.920281 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.084537 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075409 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.258381 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.078263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7222 % Double Excitation Contribution : 5.2778 % ||T1||/||T2|| : 4.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.963751 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.097861 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.049122 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050538 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060252 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.046015 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.054801 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.061940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194651 Printed all double excitations greater than 0.045947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6102 % Double Excitation Contribution : 81.3898 % ||T1||/||T2|| : 0.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.351547 | | 5 3 | 1 1 | 18 | | 0.209307 | | 5 3 | 2 1 | 19 | | -0.117198 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.839572 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.190790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.086279 Printed all double excitations greater than 0.180433 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.822795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519721 14.142315 2 0.822632 22.384949 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.822632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519721 14.142323 2 0.822631 22.384941 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.443380475957298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6651 % Double Excitation Contribution : 11.3349 % ||T1||/||T2|| : 2.7968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.921147 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.084118 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075285 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.255958 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.077827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.188324 Printed all double excitations greater than 0.067335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7782 % Double Excitation Contribution : 5.2218 % ||T1||/||T2|| : 4.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.964023 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.097156 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.048614 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050359 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.059852 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.054388 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.061560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194708 Printed all double excitations greater than 0.045702 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520302 14.158148 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520301 14.158123 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.745710489402768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9043 % Double Excitation Contribution : 11.0957 % ||T1||/||T2|| : 2.8306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.922464 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.083439 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075078 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.252203 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.077216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.188578 Printed all double excitations greater than 0.066620 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.012049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4833387755 13.1523171234 2 0.8022081558 21.8291943430 3 0.9271332132 25.2285780784 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.782673171508634 @@ 7 2 -198.463803791230532 @@ 7 3 -198.338878733789528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7809 % Double Excitation Contribution (+/-): 0.2141 % / 2.0049 % ||T1||/||T2|| : 6.6381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.963913 | | 5 3 | 2 1 | 19 | | -0.204219 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.039449 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.099959 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.037044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197768 Printed all double excitations greater than 0.029793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2897 % Double Excitation Contribution (+/-): 0.4807 % / 1.2296 % ||T1||/||T2|| : 7.5808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.977991 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048759 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.026449 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041480 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029380 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0647 % Double Excitation Contribution (+/-): 2.7666 % / 79.1688 % ||T1||/||T2|| : 0.4695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.288808 | | 5 3 | 1 1 | 18 | | 0.272429 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.833023 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.182362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.085005 Printed all double excitations greater than 0.181036 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.927133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483460 13.155616 2 0.802118 21.826750 3 0.929555 25.294487 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.929555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483461 13.155630 2 0.802126 21.826969 3 0.929494 25.292817 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.336517992064870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7960 % Double Excitation Contribution (+/-): 0.2137 % / 1.9903 % ||T1||/||T2|| : 6.6613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.964015 | | 5 3 | 2 1 | 19 | | -0.204095 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.039336 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.099402 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197784 Printed all double excitations greater than 0.029692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3011 % Double Excitation Contribution (+/-): 0.4779 % / 1.2211 % ||T1||/||T2|| : 7.6066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.978062 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048603 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041320 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029269 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4841 % Double Excitation Contribution (+/-): 2.7532 % / 78.7627 % ||T1||/||T2|| : 0.4762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.297473 | | 5 3 | 1 1 | 18 | | 0.270575 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.830561 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.182362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.085986 Printed all double excitations greater than 0.180572 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483637 13.160444 2 0.802006 21.823681 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483637 13.160442 2 0.802005 21.823671 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.464006765284410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8177 % Double Excitation Contribution (+/-): 0.2132 % / 1.9692 % ||T1||/||T2|| : 6.6950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.964166 | | 5 3 | 2 1 | 19 | | -0.203906 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.039190 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.098596 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3170 % Double Excitation Contribution (+/-): 0.4738 % / 1.2092 % ||T1||/||T2|| : 7.6431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.978145 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048382 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041104 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029120 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025946 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484062 13.172003 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484062 13.172009 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.781949505139949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8654 % Double Excitation Contribution (+/-): 0.2119 % / 1.9227 % ||T1||/||T2|| : 6.7711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.964495 | | 5 3 | 2 1 | 19 | | -0.203495 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.038835 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.096809 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029220 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.955107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7623922027 20.7457471477 2 0.9507717633 25.8718157484 3 0.9526456541 25.9228069105 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.503619744250500 @@ 8 2 -198.315240183650303 @@ 8 3 -198.313366292867045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5847 % Double Excitation Contribution : 99.4153 % ||T1||/||T2|| : 0.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.051672 | | 3 6 | 1 1 | 24 | | -0.051672 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679688 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.015293 Printed all double excitations greater than 0.199414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3651 % Double Excitation Contribution : 5.6349 % ||T1||/||T2|| : 4.0923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.682840 | | 3 6 | 1 1 | 24 | | 0.682840 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.068540 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.068540 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.061411 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.061411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194283 Printed all double excitations greater than 0.047476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1622 % Double Excitation Contribution : 4.8378 % ||T1||/||T2|| : 4.4351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.685077 | | 3 6 | 1 1 | 24 | | 0.685077 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.069096 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.069096 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.049347 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.049347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043990 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.952646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762448 20.747260 2 0.950770 25.871768 3 0.952642 25.922715 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.313369666278930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5851 % Double Excitation Contribution : 99.4149 % ||T1||/||T2|| : 0.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.051692 | | 3 6 | 1 1 | 24 | | -0.051692 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679686 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.015298 Printed all double excitations greater than 0.199414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3660 % Double Excitation Contribution : 5.6340 % ||T1||/||T2|| : 4.0926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.682843 | | 3 6 | 1 1 | 24 | | 0.682843 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.068535 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.068535 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.061402 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.061402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194284 Printed all double excitations greater than 0.047472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1619 % Double Excitation Contribution : 4.8381 % ||T1||/||T2|| : 4.4350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.685076 | | 3 6 | 1 1 | 24 | | 0.685076 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.069096 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.069096 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.049362 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.049362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195102 Printed all double excitations greater than 0.043991 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.950770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762490 20.748411 2 0.950768 25.871720 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.315243713457477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5851 % Double Excitation Contribution : 99.4149 % ||T1||/||T2|| : 0.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.051692 | | 3 6 | 1 1 | 24 | | -0.051692 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679686 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.015298 Printed all double excitations greater than 0.199414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3660 % Double Excitation Contribution : 5.6340 % ||T1||/||T2|| : 4.0926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.682843 | | 3 6 | 1 1 | 24 | | 0.682843 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.068535 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.068535 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.061402 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.061402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194284 Printed all double excitations greater than 0.047472 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.762490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766597 20.860172 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.766597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766511 20.857818 Converged root to diff. 0.000087 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.499501200263154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6163 % Double Excitation Contribution : 99.3837 % ||T1||/||T2|| : 0.0787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.053159 | | 3 6 | 1 1 | 24 | | -0.053159 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679500 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.015701 Printed all double excitations greater than 0.199383 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.950801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7669227748 20.8690302838 2 0.9288368226 25.2749356483 3 0.9480501781 25.7977576475 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.499089172224103 @@ 8 2 -198.337175124393752 @@ 8 3 -198.317961768864336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8325 % Double Excitation Contribution (+/-): 0.1728 % / 96.9947 % ||T1||/||T2|| : 0.1707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.115371 | | 3 6 | 1 1 | 24 | | 0.115371 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.671376 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.671376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.033660 Printed all double excitations greater than 0.197147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4237 % Double Excitation Contribution (+/-): 0.4012 % / 1.1751 % ||T1||/||T2|| : 7.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.692967 | | 3 6 | 1 1 | 24 | | 0.692967 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034430 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034430 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.028676 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.027967 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.028676 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.027967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6980 % Double Excitation Contribution (+/-): 0.5070 % / 2.7950 % ||T1||/||T2|| : 5.4115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.690217 | | 3 6 | 1 1 | 24 | | -0.690217 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.084340 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.084340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196670 Printed all double excitations greater than 0.036343 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.948050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766984 20.870690 2 0.928830 25.274761 3 0.948044 25.797600 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.317967565985498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8351 % Double Excitation Contribution (+/-): 0.1728 % / 96.9922 % ||T1||/||T2|| : 0.1708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.115428 | | 3 6 | 1 1 | 24 | | 0.115428 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.671367 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.671367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.033675 Printed all double excitations greater than 0.197145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4236 % Double Excitation Contribution (+/-): 0.4012 % / 1.1752 % ||T1||/||T2|| : 7.9016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.692967 | | 3 6 | 1 1 | 24 | | 0.692967 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034430 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034430 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.028676 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.027979 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.028676 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.027979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6980 % Double Excitation Contribution (+/-): 0.5070 % / 2.7950 % ||T1||/||T2|| : 5.4115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.690217 | | 3 6 | 1 1 | 24 | | -0.690217 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.084340 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.084340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196670 Printed all double excitations greater than 0.036343 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.928830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767412 20.882333 2 0.928823 25.274569 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.337188584968715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8514 % Double Excitation Contribution (+/-): 0.1728 % / 96.9758 % ||T1||/||T2|| : 0.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.115784 | | 3 6 | 1 1 | 24 | | 0.115784 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.671305 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.671305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.033772 Printed all double excitations greater than 0.197128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4243 % Double Excitation Contribution (+/-): 0.4007 % / 1.1750 % ||T1||/||T2|| : 7.9034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.692973 | | 3 6 | 1 1 | 24 | | 0.692973 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034411 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034411 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.028654 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.028046 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.028654 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.028046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025105 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.770886 20.976873 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.770886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.770816 20.974964 Converged root to diff. 0.000070 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.495196183680804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9947 % Double Excitation Contribution (+/-): 0.1728 % / 96.8326 % ||T1||/||T2|| : 0.1757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.118839 | | 3 6 | 1 1 | 24 | | 0.118839 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.670739 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.670739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.034610 Printed all double excitations greater than 0.196983 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7428752609 Total MP2 energy: -199.2466000867 Total CC2 energy: -199.2511799242 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0877595 | 29.59944 | 238735.609 | 95.14 | | ^1Ag | 2 | 1.0949450 | 29.79497 | 240312.659 | 96.93 | | ^1Ag | 3 | 1.1396503 | 31.01146 | 250124.321 | 95.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9898852 | 26.93615 | 217254.677 | 99.20 | | ^3Ag | 2 | 1.0328042 | 28.10403 | 226674.321 | 99.01 | | ^3Ag | 3 | 1.0620554 | 28.90000 | 233094.208 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3144169 | 8.55572 | 69006.543 | 96.93 | | ^1B3u | 2 | 0.9087245 | 24.72765 | 199441.973 | 95.59 | | ^1B3u | 3 | 1.0507770 | 28.59310 | 230618.896 | 94.49 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2580651 | 7.02231 | 56638.752 | 99.06 | | ^3B3u | 2 | 0.8868068 | 24.13124 | 194631.600 | 98.58 | | ^3B3u | 3 | 1.0228663 | 27.83361 | 224493.201 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3144169 | 8.55572 | 69006.543 | 96.93 | | ^1B2u | 2 | 0.9087245 | 24.72765 | 199441.973 | 95.59 | | ^1B2u | 3 | 1.0507770 | 28.59310 | 230618.896 | 94.49 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2580651 | 7.02231 | 56638.752 | 99.06 | | ^3B2u | 2 | 0.8868068 | 24.13124 | 194631.600 | 98.58 | | ^3B2u | 3 | 1.0228663 | 27.83361 | 224493.201 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0912096 | 29.69332 | 239492.832 | 96.94 | | ^1B1g | 2 | 1.0949448 | 29.79496 | 240312.609 | 96.60 | | ^1B1g | 3 | 1.1747595 | 31.96683 | 257829.911 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0620553 | 28.90000 | 233094.200 | 99.10 | | ^3B1g | 2 | 1.0921864 | 29.71991 | 239707.215 | 98.83 | | ^3B1g | 3 | 1.1659389 | 31.72681 | 255894.010 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7156039 | 19.47257 | 157056.892 | 97.02 | | ^1B1u | 2 | 0.9468803 | 25.76592 | 207816.200 | 96.35 | | ^1B1u | 3 | 1.0260757 | 27.92094 | 225197.575 | 95.36 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4987744 | 13.57234 | 109468.322 | 99.47 | | ^3B1u | 2 | 0.8873603 | 24.14630 | 194753.082 | 98.97 | | ^3B1u | 3 | 0.9232970 | 25.12419 | 202640.273 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5390173 | 14.66741 | 118300.630 | 95.67 | | ^1B2g | 2 | 0.8163096 | 22.21292 | 179159.256 | 96.01 | | ^1B2g | 3 | 1.0246536 | 27.88224 | 224885.464 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4930074 | 13.41541 | 108202.622 | 98.85 | | ^3B2g | 2 | 0.7965254 | 21.67456 | 174817.119 | 98.62 | | ^3B2g | 3 | 1.0154757 | 27.63250 | 222871.146 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5390173 | 14.66741 | 118300.630 | 95.67 | | ^1B3g | 2 | 0.8163096 | 22.21292 | 179159.256 | 96.01 | | ^1B3g | 3 | 1.0246536 | 27.88224 | 224885.464 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4930074 | 13.41541 | 108202.622 | 98.85 | | ^3B3g | 2 | 0.7965254 | 21.67456 | 174817.119 | 98.62 | | ^3B3g | 3 | 1.0154757 | 27.63250 | 222871.146 | 98.75 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9464618 | 25.75454 | 207724.363 | 96.50 | | ^1Au | 2 | 0.9468807 | 25.76593 | 207816.292 | 96.35 | | ^1Au | 3 | 1.3214068 | 35.95731 | 290015.275 | 94.57 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9232981 | 25.12422 | 202640.519 | 98.76 | | ^3Au | 2 | 0.9471911 | 25.77438 | 207884.426 | 98.62 | | ^3Au | 3 | 1.3080298 | 35.59330 | 287079.347 | 97.79 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1634204423 2 ^1Ag -198.1562348753 3 ^1Ag -198.1115296526 1 ^3Ag -198.2612947725 2 ^3Ag -198.2183757146 3 ^3Ag -198.1891245565 1 ^1B3u -198.9367629773 2 ^1B3u -198.3424554245 3 ^1B3u -198.2004029080 1 ^3B3u -198.9931147794 2 ^3B3u -198.3643730965 3 ^3B3u -198.2283136307 1 ^1B2u -198.9367629773 2 ^1B2u -198.3424554245 3 ^1B2u -198.2004029080 1 ^3B2u -198.9931147794 2 ^3B2u -198.3643730965 3 ^3B2u -198.2283136307 1 ^1B1g -198.1599702822 2 ^1B1g -198.1562351013 3 ^1B1g -198.0764203997 1 ^3B1g -198.1891245943 2 ^3B1g -198.1589934783 3 ^3B1g -198.0852410155 1 ^1B1u -198.5355760646 2 ^1B1u -198.3042996369 3 ^1B1u -198.2251042668 1 ^3B1u -198.7524055466 2 ^3B1u -198.3638195831 3 ^3B1u -198.3278828984 1 ^1B2g -198.7121625903 2 ^1B2g -198.4348702817 3 ^1B2g -198.2265263471 1 ^3B2g -198.7581724980 2 ^3B2g -198.4546545143 3 ^3B2g -198.2357042570 1 ^1B3g -198.7121625903 2 ^1B3g -198.4348702817 3 ^1B3g -198.2265263471 1 ^3B3g -198.7581724980 2 ^3B3g -198.4546545143 3 ^3B3g -198.2357042570 1 ^1Au -198.3047180768 2 ^1Au -198.3042992183 3 ^1Au -197.9297730896 1 ^3Au -198.3278817775 2 ^3Au -198.3039887763 3 ^3Au -197.9431501650 Total SCF energy: -198.7428752609 Total RSTAR energy: -199.2511799242 Total CCSD energy: -199.2516356633 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8066839 | 21.95099 | 177046.656 | 0.82 | | ^1Ag | 2 | 0.8164697 | 22.21727 | 179194.384 | 3.53 | | ^1Ag | 3 | 1.0664547 | 29.01971 | 234059.739 | 89.30 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9830492 | 26.75013 | 215754.369 | 98.92 | | ^3Ag | 2 | 1.0255107 | 27.90556 | 225073.573 | 98.82 | | ^3Ag | 3 | 1.0612168 | 28.87718 | 232910.156 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3125822 | 8.50580 | 68603.872 | 96.07 | | ^1B3u | 2 | 0.9142307 | 24.87748 | 200650.440 | 95.17 | | ^1B3u | 3 | 1.0590129 | 28.81721 | 232426.472 | 93.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2550571 | 6.94046 | 55978.567 | 98.92 | | ^3B3u | 2 | 0.8898397 | 24.21377 | 195297.237 | 98.59 | | ^3B3u | 3 | 1.0306486 | 28.04537 | 226201.211 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3125822 | 8.50580 | 68603.872 | 96.07 | | ^1B2u | 2 | 0.9142307 | 24.87748 | 200650.440 | 95.17 | | ^1B2u | 3 | 1.0590129 | 28.81721 | 232426.472 | 93.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2550571 | 6.94046 | 55978.567 | 98.92 | | ^3B2u | 2 | 0.8898397 | 24.21377 | 195297.237 | 98.59 | | ^3B2u | 3 | 1.0306486 | 28.04537 | 226201.211 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8066840 | 21.95099 | 177046.674 | 0.44 | | ^1B1g | 2 | 1.0927367 | 29.73488 | 239827.988 | 96.94 | | ^1B1g | 3 | 1.0972304 | 29.85716 | 240814.225 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7842806 | 21.34136 | 172129.702 | 1.61 | | ^3B1g | 2 | 1.0612141 | 28.87710 | 232909.566 | 99.14 | | ^3B1g | 3 | 1.0932911 | 29.74996 | 239949.659 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7129464 | 19.40026 | 156473.658 | 96.07 | | ^1B1u | 2 | 0.9512364 | 25.88446 | 208772.258 | 96.16 | | ^1B1u | 3 | 1.0381787 | 28.25028 | 227853.889 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4885203 | 13.29331 | 107217.818 | 99.37 | | ^3B1u | 2 | 0.8833468 | 24.03709 | 193872.202 | 95.10 | | ^3B1u | 3 | 0.9029326 | 24.57005 | 198170.802 | 56.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5269575 | 14.33924 | 115653.794 | 92.29 | | ^1B2g | 2 | 0.8224708 | 22.38057 | 180511.481 | 95.86 | | ^1B2g | 3 | 1.0251402 | 27.89548 | 224992.259 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4872871 | 13.25976 | 106947.156 | 98.46 | | ^3B2g | 2 | 0.8014237 | 21.80785 | 175892.161 | 98.71 | | ^3B2g | 3 | 1.0120495 | 27.53927 | 222119.182 | 97.54 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5269575 | 14.33924 | 115653.794 | 92.29 | | ^1B3g | 2 | 0.8224708 | 22.38057 | 180511.481 | 95.86 | | ^1B3g | 3 | 1.0251402 | 27.89548 | 224992.259 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4872871 | 13.25976 | 106947.156 | 98.46 | | ^3B3g | 2 | 0.8014237 | 21.80785 | 175892.161 | 98.71 | | ^3B3g | 3 | 1.0120495 | 27.53927 | 222119.182 | 97.54 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9022744 | 24.55214 | 198026.349 | 8.04 | | ^1Au | 2 | 0.9512354 | 25.88443 | 208772.033 | 96.16 | | ^1Au | 3 | 0.9551070 | 25.98978 | 209621.754 | 90.41 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9029324 | 24.57004 | 198170.744 | 56.01 | | ^3Au | 2 | 0.9341997 | 25.42087 | 205033.129 | 92.72 | | ^3Au | 3 | 0.9508011 | 25.87261 | 208676.719 | 98.68 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4449517375 2 ^1Ag -198.4351659686 3 ^1Ag -198.1851810122 1 ^3Ag -198.2685864145 2 ^3Ag -198.2261250007 3 ^3Ag -198.1904188978 1 ^1B3u -198.9390534219 2 ^1B3u -198.3374049794 3 ^1B3u -198.1926227257 1 ^3B3u -198.9965785444 2 ^3B3u -198.3617959715 3 ^3B3u -198.2209871023 1 ^1B2u -198.9390534219 2 ^1B2u -198.3374049794 3 ^1B2u -198.1926227257 1 ^3B2u -198.9965785444 2 ^3B2u -198.3617959715 3 ^3B2u -198.2209871023 1 ^1B1g -198.4449516546 2 ^1B1g -198.1588989366 3 ^1B1g -198.1544053086 1 ^3B1g -198.4673550278 2 ^3B1g -198.1904215874 3 ^3B1g -198.1583445620 1 ^1B1u -198.5386892137 2 ^1B1u -198.3003992561 3 ^1B1u -198.2134569445 1 ^3B1u -198.7631153347 2 ^3B1u -198.3682889079 3 ^3B1u -198.3487030455 1 ^1B2g -198.7246781997 2 ^1B2g -198.4291648315 3 ^1B2g -198.2264954916 1 ^3B2g -198.7643485608 2 ^3B2g -198.4502120006 3 ^3B2g -198.2395861934 1 ^1B3g -198.7246781997 2 ^1B3g -198.4291648315 3 ^1B3g -198.2264954916 1 ^3B3g -198.7643485608 2 ^3B3g -198.4502120006 3 ^3B3g -198.2395861934 1 ^1Au -198.3493612216 2 ^1Au -198.3004002808 3 ^1Au -198.2965286681 1 ^3Au -198.3487033073 2 ^3Au -198.3174359832 3 ^3Au -198.3008345650 Total SCF energy: -198.7428752609 Total RSTAR energy: -199.2516356633 Total CC3 energy: -199.2660119470 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6498382 | 17.68300 | 142622.991 | 0.35 | | ^1Ag | 2 | 0.6682224 | 18.18326 | 146657.873 | 1.57 | | ^1Ag | 3 | 1.0390346 | 28.27357 | 228041.738 | 79.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9823593 | 26.73136 | 215602.947 | 98.58 | | ^3Ag | 2 | 1.0239692 | 27.86362 | 224735.253 | 98.58 | | ^3Ag | 3 | 1.0619042 | 28.89588 | 233061.027 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3115026 | 8.47642 | 68366.924 | 95.30 | | ^1B3u | 2 | 0.9121950 | 24.82209 | 200203.649 | 93.56 | | ^1B3u | 3 | 1.0550633 | 28.70973 | 231559.626 | 90.48 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2548528 | 6.93490 | 55933.722 | 98.74 | | ^3B3u | 2 | 0.8883173 | 24.17234 | 194963.117 | 98.11 | | ^3B3u | 3 | 1.0271874 | 27.95119 | 225441.569 | 96.61 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3115026 | 8.47642 | 68366.924 | 95.30 | | ^1B2u | 2 | 0.9121950 | 24.82209 | 200203.649 | 93.56 | | ^1B2u | 3 | 1.0550633 | 28.70973 | 231559.626 | 90.48 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2548528 | 6.93490 | 55933.722 | 98.74 | | ^3B2u | 2 | 0.8883173 | 24.17234 | 194963.117 | 98.11 | | ^3B2u | 3 | 1.0271874 | 27.95119 | 225441.569 | 96.61 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6498378 | 17.68299 | 142622.905 | 0.19 | | ^1B1g | 2 | 1.0933828 | 29.75246 | 239969.779 | 96.33 | | ^1B1g | 3 | 1.0967795 | 29.84489 | 240715.268 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6211215 | 16.90158 | 136320.411 | 0.66 | | ^3B1g | 2 | 1.0619024 | 28.89583 | 233060.636 | 98.96 | | ^3B1g | 3 | 1.0921855 | 29.71988 | 239707.011 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7077121 | 19.25783 | 155324.847 | 95.41 | | ^1B1u | 2 | 0.9507687 | 25.87173 | 208669.603 | 94.37 | | ^1B1u | 3 | 1.0325279 | 28.09651 | 226613.673 | 87.54 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4894802 | 13.31943 | 107428.478 | 99.30 | | ^3B1u | 2 | 0.7708156 | 20.97496 | 169174.472 | 2.99 | | ^3B1u | 3 | 0.7743475 | 21.07107 | 169949.624 | 5.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5203015 | 14.15812 | 114192.970 | 88.90 | | ^1B2g | 2 | 0.8226315 | 22.38494 | 180546.737 | 94.78 | | ^1B2g | 3 | 0.9972327 | 27.13608 | 218867.268 | 18.61 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4840624 | 13.17201 | 106239.425 | 97.87 | | ^3B2g | 2 | 0.8020052 | 21.82367 | 176019.790 | 98.32 | | ^3B2g | 3 | 0.9294940 | 25.29282 | 204000.341 | 18.48 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5203015 | 14.15812 | 114192.970 | 88.90 | | ^1B3g | 2 | 0.8226315 | 22.38494 | 180546.737 | 94.78 | | ^1B3g | 3 | 0.9972327 | 27.13608 | 218867.268 | 18.61 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4840624 | 13.17201 | 106239.425 | 97.87 | | ^3B3g | 2 | 0.8020052 | 21.82367 | 176019.790 | 98.32 | | ^3B3g | 3 | 0.9294940 | 25.29282 | 204000.341 | 18.48 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7665107 | 20.85782 | 168229.662 | 0.62 | | ^1Au | 2 | 0.9507682 | 25.87172 | 208669.506 | 94.37 | | ^1Au | 3 | 0.9526423 | 25.92272 | 209080.811 | 95.16 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7708158 | 20.97496 | 169174.504 | 2.99 | | ^3Au | 2 | 0.9288234 | 25.27457 | 203853.163 | 98.42 | | ^3Au | 3 | 0.9480444 | 25.79760 | 208071.689 | 96.70 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6161737775 2 ^1Ag -198.5977895046 3 ^1Ag -198.2269773252 1 ^3Ag -198.2836526314 2 ^3Ag -198.2420427821 3 ^3Ag -198.2041077636 1 ^1B3u -198.9545093172 2 ^1B3u -198.3538169938 3 ^1B3u -198.2109486520 1 ^3B3u -199.0111591566 2 ^3B3u -198.3776946167 3 ^3B3u -198.2388245710 1 ^1B2u -198.9545093172 2 ^1B2u -198.3538169938 3 ^1B2u -198.2109486520 1 ^3B2u -199.0111591566 2 ^3B2u -198.3776946167 3 ^3B2u -198.2388245710 1 ^1B1g -198.6161741727 2 ^1B1g -198.1726291738 3 ^1B1g -198.1692324774 1 ^3B1g -198.6448904491 2 ^3B1g -198.2041095457 3 ^3B1g -198.1738264310 1 ^1B1u -198.5582998639 2 ^1B1u -198.3152432700 3 ^1B1u -198.2334840721 1 ^3B1u -198.7765317830 2 ^3B1u -198.4951963313 3 ^3B1u -198.4916644775 1 ^1B2g -198.7457104894 2 ^1B2g -198.4433804760 3 ^1B2g -198.2687792887 1 ^3B2g -198.7819495051 2 ^3B2g -198.4640067653 3 ^3B2g -198.3365179921 1 ^1B3g -198.7457104894 2 ^1B3g -198.4433804760 3 ^1B3g -198.2687792887 1 ^3B3g -198.7819495051 2 ^3B3g -198.4640067653 3 ^3B3g -198.3365179921 1 ^1Au -198.4995012003 2 ^1Au -198.3152437135 3 ^1Au -198.3133696663 1 ^3Au -198.4951961837 2 ^3Au -198.3371885850 3 ^3Au -198.3179675660 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9118.648 2599.290 Date and time (Linux) : Wed Oct 9 12:31:23 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 31 minutes 59 seconds Total wall time used in DALTON: 43 minutes 19 seconds Date and time (Linux) : Wed Oct 9 12:31:23 2019 Host name : nazare089.cluster