************************************************************************ *************** 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 12:00:56 2019 Host name : nazare079.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 2.900 ******************************************************************* *********** 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 1.45000000 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 1.4500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000 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: 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.370998 0.000000 1.000000 0.000000 IC 22.370998 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22590.81 MHz ( 0.753548 cm-1) @ Nuclear repulsion energy : 27.931034482759 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 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.09 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 -26.384764 -1.733175 -0.796794 Huckel EHT eigenvalues for symmetry : 2 -0.786131 Huckel EHT eigenvalues for symmetry : 3 -0.786131 Huckel EHT eigenvalues for symmetry : 5 -26.383930 -1.480025 -0.591711 Huckel EHT eigenvalues for symmetry : 6 -0.673869 Huckel EHT eigenvalues for symmetry : 7 -0.673869 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 12:00:56 2019 Host name : nazare079.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 -198.638780176 1.63D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002357 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.725013658 3.38D-01 -8.62D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001490 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.728890003 6.84D-02 -3.88D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002489 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.729267513 2.22D-02 -3.78D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001979 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.729293968 5.39D-03 -2.65D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002152 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.729295354 5.50D-04 -1.39D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002104 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.729295371 4.99D-05 -1.69D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002107 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.729295371 3.30D-06 -1.48D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002107 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.729295371 4.56D-07 -9.38D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.729295370732 4.56D-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 -26.43837039 -1.71433136 -0.70664497 0.68093862 0.97774384 2.12902229 2.14668808 3.20268931 3.81120937 7.05122156 7.23197362 8.71481241 8.91289789 9.27346488 13.27867771 22.05490847 2 B3u -0.78867963 0.80339598 1.90450499 3.77358063 7.03841768 7.32727706 8.62760826 8.85264454 3 B2u -0.78867963 0.80339598 1.90450499 3.77358063 7.03841768 7.32727706 8.62760826 8.85264454 4 B1g 2.12902229 7.23197362 8.71481241 5 B1u -26.43818412 -1.52573581 0.01095101 0.76748540 1.19448770 2.28570531 3.17875451 3.41077683 4.83421367 7.35208092 7.77443546 8.82213113 9.05370862 10.74328908 14.33207956 22.21565693 6 B2g -0.68565031 0.93899130 2.68029603 3.98510990 7.33676236 7.51668346 8.99298222 9.21677477 7 B3g -0.68565031 0.93899130 2.68029603 3.98510990 7.33676236 7.51668346 8.99298222 9.21677477 8 Au 2.28570531 7.35208092 8.82213113 E(LUMO) : 0.01095101 au (symmetry 5) - E(HOMO) : -0.68565031 au (symmetry 7) ------------------------------------------ gap : 0.69660132 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.133 0.027 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.729295370732 @ Nuclear repulsion: 27.931034482759 @ Electronic energy: -226.660329853490 @ Final gradient norm: 0.000000456037 Date and time (Linux) : Wed Oct 9 12:00:56 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0032 0.0050 0.0335 -0.0004 -0.0000 0.0802 2 F :s -0.0122 0.6684 0.1483 -0.2239 0.0454 -0.0000 0.5023 3 F :s 0.0039 0.0038 -0.0043 -0.5055 0.1100 -0.0000 -0.0557 4 F :s 0.0013 -0.0239 0.0569 2.0730 -0.2422 0.0000 -0.1183 5 F :pz -0.0015 -0.0546 0.6149 -0.0411 -0.1108 0.0000 -0.4394 6 F :pz 0.0004 -0.0185 0.0366 -0.1405 -1.0813 -0.0000 0.0939 7 F :pz 0.0005 0.0080 0.0083 0.2222 0.9669 -0.0000 0.3136 8 F :dxx 0.0009 0.0004 0.0005 -0.0503 0.0089 0.0049 -0.0067 9 F :dyy 0.0009 0.0004 0.0005 -0.0503 0.0089 -0.0049 -0.0067 10 F :dzz 0.0008 0.0013 -0.0032 -0.0517 0.0125 0.0000 -0.0184 11 F :dxx 0.0017 0.0006 0.0005 -0.3570 0.0565 -0.3511 0.1083 12 F :dyy 0.0017 0.0006 0.0005 -0.3570 0.0565 0.3511 0.1083 13 F :dzz 0.0016 0.0085 -0.0222 -0.3781 0.1569 -0.0000 -0.3977 14 F :fxxz 0.0001 0.0018 -0.0035 0.0123 0.0721 0.0044 -0.0049 15 F :fyyz 0.0001 0.0018 -0.0035 0.0123 0.0721 -0.0044 -0.0049 16 F :fzzz 0.0001 0.0002 0.0001 0.0116 0.0694 -0.0000 -0.0046 Orbital 8 9 10 11 12 13 1 F :s 0.6335 -0.1078 0.0904 0.0000 -0.0000 -0.0548 2 F :s 2.9070 -0.4270 0.3498 -0.0000 -0.0000 -0.2109 3 F :s -0.9587 0.1053 -0.1393 -0.0000 0.0000 0.0981 4 F :s 0.7316 -0.0440 0.0927 -0.0000 -0.0000 -0.0529 5 F :pz -0.1079 -2.4177 -0.3081 0.0000 -0.0000 0.1731 6 F :pz 0.2132 3.9644 0.6340 0.0000 -0.0000 -1.9178 7 F :pz -0.0601 0.0978 -0.0552 0.0000 0.0000 0.2769 8 F :dxx -0.1360 0.0182 -0.0301 -0.0119 -0.4081 -0.1968 9 F :dyy -0.1360 0.0182 -0.0301 0.0119 0.4081 -0.1968 10 F :dzz -0.1339 0.0204 -0.0185 0.0000 -0.0000 0.4476 11 F :dxx -0.8389 0.0031 -0.0870 -0.0031 0.1975 0.1852 12 F :dyy -0.8389 0.0031 -0.0870 0.0031 -0.1975 0.1852 13 F :dzz -0.6480 0.1907 -0.1014 0.0000 0.0000 -0.1715 14 F :fxxz -0.0124 -0.2861 0.2267 -0.3525 0.0129 0.2697 15 F :fyyz -0.0124 -0.2861 0.2267 0.3525 -0.0129 0.2697 16 F :fzzz -0.0078 -0.2690 -0.2254 -0.0000 0.0000 0.2819 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6883 -0.2582 0.1601 -2.4385 0.1643 0.0000 0.0536 2 F :px -0.0015 -0.8509 -0.2765 4.0470 -0.0546 0.0000 0.3018 3 F :px -0.0117 0.9016 0.0706 0.2229 -0.0462 -0.0000 -0.0787 4 F :dxz -0.0018 -0.0025 -0.0121 0.0094 0.0725 0.0000 0.7986 5 F :dxz -0.0105 0.0056 0.6611 0.0471 0.0231 -0.0000 -0.3566 6 F :fxxx -0.0006 0.0611 0.0234 -0.2972 -0.1278 -0.1443 -0.0434 7 F :fxyy -0.0006 0.0611 0.0234 -0.2972 -0.1278 0.4329 -0.0434 8 F :fxzz 0.0026 0.0579 0.0081 -0.2765 0.4186 -0.0000 -0.1163 Orbital 8 1 F :px 0.0472 2 F :px 3.1994 3 F :px -0.4178 4 F :dxz -0.1098 5 F :dxz 0.0631 6 F :fxxx -0.5277 7 F :fxyy -0.5277 8 F :fxzz -0.5755 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6883 -0.2582 0.1601 -2.4385 0.1643 0.0000 0.0536 2 F :py -0.0015 -0.8509 -0.2765 4.0470 -0.0546 0.0000 0.3018 3 F :py -0.0117 0.9016 0.0706 0.2229 -0.0462 -0.0000 -0.0787 4 F :dyz -0.0018 -0.0025 -0.0121 0.0094 0.0725 0.0000 0.7986 5 F :dyz -0.0105 0.0056 0.6611 0.0471 0.0231 -0.0000 -0.3566 6 F :fxxy -0.0006 0.0611 0.0234 -0.2972 -0.1278 0.4329 -0.0434 7 F :fyyy -0.0006 0.0611 0.0234 -0.2972 -0.1278 -0.1443 -0.0434 8 F :fyzz 0.0026 0.0579 0.0081 -0.2765 0.4186 -0.0000 -0.1163 Orbital 8 1 F :py 0.0472 2 F :py 3.1994 3 F :py -0.4178 4 F :dyz -0.1098 5 F :dyz 0.0631 6 F :fxxy -0.5277 7 F :fyyy -0.5277 8 F :fyzz -0.5755 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0097 0.0238 0.8162 2 F :dxy 0.7022 0.0061 -0.3950 3 F :fxyz -0.0088 0.7050 -0.0257 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0011 0.0018 0.0426 -0.0757 -0.0000 -0.1164 2 F :s -0.0121 0.7197 -0.1753 -0.0614 -0.4682 -0.0000 -0.4177 3 F :s 0.0040 0.0044 -0.0095 -0.3003 -0.6256 0.0000 -0.2710 4 F :s 0.0005 0.0079 -0.1313 0.9392 4.1991 -0.0000 2.5800 5 F :pz -0.0014 0.0726 0.7298 -0.2422 0.0419 0.0000 -0.8944 6 F :pz 0.0006 -0.0043 -0.0500 -0.6446 0.5980 -0.0000 1.4845 7 F :pz 0.0008 -0.0120 0.2376 0.9891 -1.8663 0.0000 -1.1610 8 F :dxx 0.0009 0.0012 -0.0023 -0.0344 -0.0445 -0.0013 -0.0143 9 F :dyy 0.0009 0.0012 -0.0023 -0.0344 -0.0445 0.0013 -0.0143 10 F :dzz 0.0008 -0.0003 0.0004 -0.0281 -0.0575 -0.0000 -0.0031 11 F :dxx 0.0018 0.0023 -0.0064 -0.1953 -0.4789 0.3591 -0.4859 12 F :dyy 0.0018 0.0023 -0.0064 -0.1953 -0.4789 -0.3591 -0.4859 13 F :dzz 0.0016 -0.0012 0.0018 -0.2382 -0.4704 0.0000 0.3002 14 F :fxxz 0.0001 -0.0001 0.0043 0.0430 -0.0379 0.0019 -0.1120 15 F :fyyz 0.0001 -0.0001 0.0043 0.0430 -0.0379 -0.0019 -0.1120 16 F :fzzz 0.0001 0.0004 0.0048 0.0445 -0.0402 -0.0000 -0.0991 Orbital 8 9 10 11 12 1 F :s -0.6030 0.1566 0.0000 0.1035 0.0000 2 F :s -2.7797 0.8039 0.0000 0.2361 0.0000 3 F :s 1.0702 -0.2440 -0.0000 -0.0861 -0.0000 4 F :s -1.8627 0.4554 -0.0000 -0.3192 0.0000 5 F :pz -0.6624 -2.3797 -0.0000 0.4092 0.0000 6 F :pz 0.9884 3.9438 0.0000 0.5267 -0.0000 7 F :pz 0.5543 0.2447 0.0000 -0.1433 -0.0000 8 F :dxx 0.1432 -0.0174 0.0203 -0.1000 0.4107 9 F :dyy 0.1432 -0.0174 -0.0203 -0.1000 -0.4107 10 F :dzz 0.1323 -0.0425 0.0000 0.1496 -0.0000 11 F :dxx 0.9130 -0.1608 -0.0038 0.0632 -0.2118 12 F :dyy 0.9130 -0.1608 0.0038 0.0632 0.2118 13 F :dzz 0.8014 -0.5286 -0.0000 -0.0042 -0.0000 14 F :fxxz -0.0753 -0.2129 -0.3539 0.0735 0.0202 15 F :fyyz -0.0753 -0.2129 0.3539 0.0735 -0.0202 16 F :fzzz -0.0726 -0.3006 -0.0000 -0.3048 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7410 -0.1841 -0.0534 -2.5091 0.0000 -0.1113 -0.0966 2 F :px -0.0075 -0.9229 0.2341 4.1641 0.0000 -0.2597 3.2111 3 F :px 0.0043 1.2191 -0.2756 0.0524 -0.0000 0.1036 -0.5187 4 F :dxz -0.0003 0.0054 0.0092 0.0004 -0.0000 -0.1750 -0.3761 5 F :dxz 0.0015 0.0178 0.7872 0.0036 0.0000 0.0215 0.2227 6 F :fxxx 0.0004 0.0637 -0.0197 -0.2910 -0.1444 -0.0497 -0.5140 7 F :fxyy 0.0004 0.0637 -0.0197 -0.2910 0.4331 -0.0497 -0.5140 8 F :fxzz 0.0014 0.0649 -0.0005 -0.3086 -0.0000 0.4932 -0.4993 Orbital 8 1 F :px 0.0690 2 F :px -1.5716 3 F :px 0.1194 4 F :dxz -0.7329 5 F :dxz 0.4832 6 F :fxxx 0.2854 7 F :fxyy 0.2854 8 F :fxzz 0.1162 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7410 -0.1841 -0.0534 -2.5091 -0.0000 -0.1113 -0.0966 2 F :py -0.0075 -0.9229 0.2341 4.1641 -0.0000 -0.2597 3.2111 3 F :py 0.0043 1.2191 -0.2756 0.0524 0.0000 0.1036 -0.5187 4 F :dyz -0.0003 0.0054 0.0092 0.0004 0.0000 -0.1750 -0.3761 5 F :dyz 0.0015 0.0178 0.7872 0.0036 -0.0000 0.0215 0.2227 6 F :fxxy 0.0004 0.0637 -0.0197 -0.2910 0.4331 -0.0497 -0.5140 7 F :fyyy 0.0004 0.0637 -0.0197 -0.2910 -0.1444 -0.0497 -0.5140 8 F :fyzz 0.0014 0.0649 -0.0005 -0.3086 -0.0000 0.4932 -0.4993 Orbital 8 1 F :py 0.0690 2 F :py -1.5716 3 F :py 0.1194 4 F :dyz -0.7329 5 F :dyz 0.4832 6 F :fxxy 0.2854 7 F :fyyy 0.2854 8 F :fyzz 0.1162 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0026 -0.0407 -0.8213 2 F :dxy 0.7183 0.0076 0.4236 3 F :fxyz 0.0039 0.7077 -0.0405 Total CPU time used in SIRIUS : 0.17 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 12:00:56 2019 Host name : nazare079.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 -26.4384 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4382 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 : -199.2694174052629421 Iter. 1: Coupled cluster CC2 energy : -199.2694016512641895 Iter. 2: Coupled cluster CC2 energy : -199.2778921684657973 Iter. 3: Coupled cluster CC2 energy : -199.2797435506097088 Iter. 4: Coupled cluster CC2 energy : -199.2796920035596884 Iter. 5: Coupled cluster CC2 energy : -199.2796824005854148 Iter. 6: Coupled cluster CC2 energy : -199.2796917923423337 Iter. 7: Coupled cluster CC2 energy : -199.2796920063673269 Iter. 8: Coupled cluster CC2 energy : -199.2796918295916271 Iter. 9: Coupled cluster CC2 energy : -199.2796918305237455 CC2 energy converged to within 0.10D-07 is -199.279691830524 Final 2-norm of the CC vector function: 1.08523310D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7292953707 Total MP2 energy: -199.2694174053 Total CC2 energy: -199.2796918305 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9409329160 25.6040870943 2 1.0632679805 28.9329935363 3 1.0834558295 29.4823328514 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.338758914478632 @@ 1 2 -198.216423849994555 @@ 1 3 -198.196236001010419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2797 % Double Excitation Contribution : 11.7203 % ||T1||/||T2|| : 2.7445 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 | | 0.916013 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.185393 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.204741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.187915 Printed all double excitations greater than 0.068470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2172 % Double Excitation Contribution : 4.7828 % ||T1||/||T2|| : 4.4619 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 | | 0.905560 | | 2 2 | 1 1 | 27 | | -0.216934 | | 3 3 | 1 1 | 34 | | -0.216934 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.082463 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.081225 | | 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.050835 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.047331 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.047331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2847 % Double Excitation Contribution : 9.7153 % ||T1||/||T2|| : 3.0485 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 | | 0.362072 | | 2 2 | 1 1 | 27 | | 0.493911 | | 3 3 | 1 1 | 34 | | 0.493911 | | 6 6 | 1 1 | 55 | | -0.362865 | | 7 7 | 1 1 | 62 | | -0.362865 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.097679 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.097679 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.146831 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.146831 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.071009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190037 Printed all double excitations greater than 0.062339 -------------------------- 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. 41 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8604300944 23.4134938848 2 0.9903616558 26.9491115239 3 1.0359814115 28.1904882227 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.419261736112787 @@ 1 2 -198.289330174681908 @@ 1 3 -198.243710419023387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5574 % Double Excitation Contribution (+/-): 0.2613 % / 1.1813 % ||T1||/||T2|| : 8.2655 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 | | 0.968033 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.057156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8038 % Double Excitation Contribution (+/-): 0.5334 % / 0.6628 % ||T1||/||T2|| : 9.0884 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 | | 0.271070 | | 2 2 | 1 1 | 27 | | 0.590102 | | 3 3 | 1 1 | 34 | | 0.590101 | | 6 6 | 1 1 | 55 | | 0.305055 | | 7 7 | 1 1 | 62 | | 0.305047 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.037631 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.037632 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.042657 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.042658 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.022937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9855 % Double Excitation Contribution (+/-): 0.7732 % / 1.2413 % ||T1||/||T2|| : 6.9742 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 | | 0.673778 | | 3 3 | 1 1 | 34 | | -0.673758 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.052917 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.052911 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.058682 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.058683 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.033159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.028387 ******************************************************************************* -------------------------- 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 0.1278742506 3.4796353635 2 0.9346739676 25.4337724431 3 0.9542881314 25.9675009918 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.151817579928348 @@ 2 2 -198.345017862934043 @@ 2 3 -198.325403699078805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5496 % Double Excitation Contribution : 5.4504 % ||T1||/||T2|| : 4.1650 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 | | 0.966520 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.173504 | | 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.046873 | | 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.049832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194473 Printed all double excitations greater than 0.046692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6439 % Double Excitation Contribution : 9.3561 % ||T1||/||T2|| : 3.1126 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 | | -0.286427 | | 5 6 | 2 1 | 39 | | 0.902667 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.175530 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.146845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190414 Printed all double excitations greater than 0.061175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3779 % Double Excitation Contribution : 5.6221 % ||T1||/||T2|| : 4.0972 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 | | 0.910118 | | 5 6 | 2 1 | 39 | | 0.334573 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.055197 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.156618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047422 ******************************************************************************* -------------------------- 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 0.0857201331 2.3325634768 2 0.9096576485 24.7530437727 3 0.9335700211 25.4037325323 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.193971697406056 @@ 2 2 -198.370034182029059 @@ 2 3 -198.346121809377308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5655 % Double Excitation Contribution (+/-): 0.3040 % / 1.1305 % ||T1||/||T2|| : 8.2892 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 | | 0.985095 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.072625 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5782 % Double Excitation Contribution (+/-): 0.4839 % / 0.9379 % ||T1||/||T2|| : 8.3267 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 | | 0.634885 | | 5 6 | 2 1 | 39 | | 0.754455 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.028415 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.038335 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.039248 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.025889 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.026863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3533 % Double Excitation Contribution (+/-): 1.8870 % / 2.7597 % ||T1||/||T2|| : 4.5300 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 | | 0.744501 | | 5 6 | 2 1 | 39 | | -0.615912 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.092748 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.076367 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.079770 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.105710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043112 ******************************************************************************* -------------------------- 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 0.1278742506 3.4796353635 2 0.9346739676 25.4337724431 3 0.9542881314 25.9675009918 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.151817579928348 @@ 3 2 -198.345017862934071 @@ 3 3 -198.325403699078805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5496 % Double Excitation Contribution : 5.4504 % ||T1||/||T2|| : 4.1650 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 | | 0.966520 | +-----------------------------------------------------------------------------+ | 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.046873 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.173504 | | 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.049832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194473 Printed all double excitations greater than 0.046692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6439 % Double Excitation Contribution : 9.3561 % ||T1||/||T2|| : 3.1126 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 | | -0.286427 | | 5 7 | 2 1 | 42 | | 0.902667 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.175530 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.146845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190414 Printed all double excitations greater than 0.061175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3779 % Double Excitation Contribution : 5.6221 % ||T1||/||T2|| : 4.0972 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 | | 0.910118 | | 5 7 | 2 1 | 42 | | 0.334573 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.055197 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.156618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047422 ******************************************************************************* -------------------------- 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 0.0857201331 2.3325634768 2 0.9096576485 24.7530437727 3 0.9335700211 25.4037325323 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.193971697406056 @@ 3 2 -198.370034182029087 @@ 3 3 -198.346121809377308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5655 % Double Excitation Contribution (+/-): 0.3040 % / 1.1305 % ||T1||/||T2|| : 8.2892 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 | | 0.985095 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.072625 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5782 % Double Excitation Contribution (+/-): 0.4839 % / 0.9379 % ||T1||/||T2|| : 8.3267 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 | | 0.634885 | | 5 7 | 2 1 | 42 | | 0.754455 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.028415 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.038335 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.039248 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.026863 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.025889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3533 % Double Excitation Contribution (+/-): 1.8870 % / 2.7597 % ||T1||/||T2|| : 4.5300 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 | | 0.744501 | | 5 7 | 2 1 | 42 | | -0.615912 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.092748 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.076367 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.079770 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.105710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043112 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0614455489 28.8834026479 2 1.0630221390 28.9263038474 3 1.1210039496 30.5040691731 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.218246281668030 @@ 4 2 -198.216669691544922 @@ 4 3 -198.158687880938174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9933 % Double Excitation Contribution : 7.0067 % ||T1||/||T2|| : 3.6431 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 | | 0.681142 | | 3 2 | 1 1 | 7 | | -0.681142 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.138203 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.138203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192866 Printed all double excitations greater than 0.052941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2596 % Double Excitation Contribution : 7.7404 % ||T1||/||T2|| : 3.4524 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 | | 0.677992 | | 3 2 | 1 1 | 7 | | 0.677992 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.059229 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.059229 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.142515 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.142515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.192104 Printed all double excitations greater than 0.055643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6870 % Double Excitation Contribution : 6.3130 % ||T1||/||T2|| : 3.8523 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 | | 0.683064 | | 7 6 | 1 1 | 24 | | -0.683064 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.117444 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.117444 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.062665 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.062665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193584 Printed all double excitations greater than 0.050251 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0359806820 28.1904683731 2 1.0613977467 28.8821018857 3 1.1065909048 30.1118702735 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.243711148485033 @@ 4 2 -198.218294083798668 @@ 4 3 -198.173100925734616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9855 % Double Excitation Contribution (+/-): 0.7732 % / 1.2413 % ||T1||/||T2|| : 6.9743 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 | | 0.673764 | | 3 2 | 1 1 | 7 | | 0.673764 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.052912 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.052912 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.058681 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.058681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.028386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9277 % Double Excitation Contribution (+/-): 1.2130 % / 1.8593 % ||T1||/||T2|| : 5.6168 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 | | -0.695470 | | 3 2 | 1 1 | 7 | | 0.695470 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.064296 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.064296 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.070687 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.070687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3602 % Double Excitation Contribution (+/-): 1.5174 % / 2.1224 % ||T1||/||T2|| : 5.1453 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 | | -0.678762 | | 7 6 | 1 1 | 24 | | -0.678762 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.046834 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.046834 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.059948 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.064774 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.059948 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.064774 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.049374 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.049374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038156 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5156655548 14.0319735368 2 0.9761043818 26.5611513623 3 1.0291137720 28.0036102453 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.764026275675889 @@ 5 2 -198.303587448719185 @@ 5 3 -198.250578058535694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8078 % Double Excitation Contribution : 3.1922 % ||T1||/||T2|| : 5.5069 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 | | 0.933204 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.080164 | | 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.049647 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.036345 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.036346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8723 % Double Excitation Contribution : 6.1277 % ||T1||/||T2|| : 3.9140 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 | | 0.684423 | | 3 7 | 1 1 | 63 | | -0.684426 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.118637 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.118638 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.052644 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.052645 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068389 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.193775 Printed all double excitations greater than 0.049508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3752 % Double Excitation Contribution : 8.6248 % ||T1||/||T2|| : 3.2549 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 | | 0.546940 | | 3 7 | 1 1 | 63 | | 0.546944 | | 5 1 | 1 1 | 1 | | -0.359984 | | 5 1 | 2 2 | 16 | | -0.368974 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.122843 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.122843 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.110454 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059242 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.191181 Printed all double excitations greater than 0.058736 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1803353949 4.9071757163 2 0.9171846496 24.9578638921 3 0.9534400566 25.9444237015 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.099356435658251 @@ 5 2 -198.362507180909972 @@ 5 3 -198.326251773917647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5354 % Double Excitation Contribution (+/-): 0.1173 % / 0.3473 % ||T1||/||T2|| : 14.6366 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 | | 0.987439 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.014795 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.016498 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2956 % Double Excitation Contribution (+/-): 0.7321 % / 0.9723 % ||T1||/||T2|| : 7.5941 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 | | 0.670332 | | 3 7 | 1 1 | 63 | | 0.670342 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.052376 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.052377 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.045240 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.045240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8055 % Double Excitation Contribution (+/-): 0.8674 % / 1.3270 % ||T1||/||T2|| : 6.6760 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 | | 0.694884 | | 3 7 | 1 1 | 63 | | -0.694861 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.056797 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.056793 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.052294 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.052296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029627 ******************************************************************************* -------------------------- 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.848 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2194527851 5.9716140502 2 0.8593418387 23.3838809406 3 1.0234731236 27.8501203949 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.060239045462822 @@ 6 2 -198.420349991822974 @@ 6 3 -198.256218706923050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0750 % Double Excitation Contribution : 6.9250 % ||T1||/||T2|| : 3.6661 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 | | 0.959374 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.205085 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192951 Printed all double excitations greater than 0.052631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3826 % Double Excitation Contribution : 6.6174 % ||T1||/||T2|| : 3.7566 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 | | 0.962279 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.168081 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.073439 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.064151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193269 Printed all double excitations greater than 0.051449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8935 % Double Excitation Contribution : 8.1065 % ||T1||/||T2|| : 3.3669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 16 | | 0.952065 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.081597 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.183210 | | 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.059965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191722 Printed all double excitations greater than 0.056944 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1878661339 5.1120975503 2 0.8389152181 22.8280443206 3 1.0095446888 27.4711084047 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.091825696598505 @@ 6 2 -198.440776612376652 @@ 6 3 -198.270147141698658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3538 % Double Excitation Contribution (+/-): 0.2928 % / 1.3534 % ||T1||/||T2|| : 7.7296 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 | | 0.984466 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.084000 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025730 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6068 % Double Excitation Contribution (+/-): 0.9403 % / 1.4529 % ||T1||/||T2|| : 6.3863 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 | | 0.977888 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.080156 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.074390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6247 % Double Excitation Contribution (+/-): 1.2817 % / 2.0936 % ||T1||/||T2|| : 5.3504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 16 | | 0.964548 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.048992 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.088371 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.091676 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.039517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036744 ******************************************************************************* -------------------------- 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.851 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2194527851 5.9716140502 2 0.8593418387 23.3838809406 3 1.0234731236 27.8501203949 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.060239045462822 @@ 7 2 -198.420349991823002 @@ 7 3 -198.256218706923079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0750 % Double Excitation Contribution : 6.9250 % ||T1||/||T2|| : 3.6661 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 | | 0.959374 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.205085 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192951 Printed all double excitations greater than 0.052631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3826 % Double Excitation Contribution : 6.6174 % ||T1||/||T2|| : 3.7566 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 | | 0.962279 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.168081 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.073439 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.064151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193269 Printed all double excitations greater than 0.051449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8935 % Double Excitation Contribution : 8.1065 % ||T1||/||T2|| : 3.3669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 19 | | 0.952065 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.081597 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.183210 | | 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.059965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191722 Printed all double excitations greater than 0.056944 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1878661339 5.1120975503 2 0.8389152181 22.8280443206 3 1.0095446888 27.4711084047 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.091825696598505 @@ 7 2 -198.440776612376652 @@ 7 3 -198.270147141698658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3538 % Double Excitation Contribution (+/-): 0.2928 % / 1.3534 % ||T1||/||T2|| : 7.7296 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 | | 0.984466 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.084000 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030227 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6068 % Double Excitation Contribution (+/-): 0.9403 % / 1.4529 % ||T1||/||T2|| : 6.3863 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 | | 0.977888 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.080156 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.074390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6247 % Double Excitation Contribution (+/-): 1.2817 % / 2.0936 % ||T1||/||T2|| : 5.3504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 19 | | 0.964548 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.048992 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.088371 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.091676 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.039517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196596 Printed all double excitations greater than 0.036744 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9749201525 26.5289268427 2 0.9761041481 26.5611450017 3 1.2071232917 32.8474956799 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.304771678059097 @@ 8 2 -198.303587682467736 @@ 8 3 -198.072568538801079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0940 % Double Excitation Contribution : 5.9060 % ||T1||/||T2|| : 3.9915 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 | | 0.685089 | | 3 6 | 1 1 | 24 | | -0.684858 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.117905 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.117946 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.051447 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.051466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194004 Printed all double excitations greater than 0.048604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8723 % Double Excitation Contribution : 6.1277 % ||T1||/||T2|| : 3.9140 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 | | 0.684374 | | 3 6 | 1 1 | 24 | | 0.684474 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.118647 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.118630 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.052648 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.052643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.193775 Printed all double excitations greater than 0.049508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4488 % Double Excitation Contribution : 7.5512 % ||T1||/||T2|| : 3.4990 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 | | 0.681059 | | 7 2 | 1 1 | 7 | | 0.676083 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.060740 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.061195 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.136629 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.137644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.192301 Printed all double excitations greater than 0.054959 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9534401171 25.9444253470 2 0.9753863976 26.5416140190 3 1.1905782707 32.3972827572 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.326251713445600 @@ 8 2 -198.304305432898502 @@ 8 3 -198.089113559780031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8055 % Double Excitation Contribution (+/-): 0.8675 % / 1.3270 % ||T1||/||T2|| : 6.6759 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 | | 0.694867 | | 3 6 | 1 1 | 24 | | 0.694878 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.056796 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.056796 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.052296 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.052296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4595 % Double Excitation Contribution (+/-): 1.0026 % / 1.5380 % ||T1||/||T2|| : 6.1937 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 | | -0.697121 | | 3 6 | 1 1 | 24 | | 0.697145 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.060047 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.060046 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.055384 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.055383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197443 Printed all double excitations greater than 0.031878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5168 % Double Excitation Contribution (+/-): 1.4207 % / 2.0625 % ||T1||/||T2|| : 5.2640 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 | | 0.693577 | | 7 2 | 1 1 | 7 | | 0.693580 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.065213 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.071608 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.065212 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.071607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.037327 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 : -199.2796918305237455 Iter. 1: Coupled cluster CCSD energy : -199.2573561259123949 Iter. 2: Coupled cluster CCSD energy : -199.2673746720726911 Iter. 3: Coupled cluster CCSD energy : -199.2722842183601415 Iter. 4: Coupled cluster CCSD energy : -199.2727548982713870 Iter. 5: Coupled cluster CCSD energy : -199.2728600547277154 Iter. 6: Coupled cluster CCSD energy : -199.2728470507800012 Iter. 7: Coupled cluster CCSD energy : -199.2728400680854861 Iter. 8: Coupled cluster CCSD energy : -199.2728320451168997 Iter. 9: Coupled cluster CCSD energy : -199.2728308886159425 Iter. 10: Coupled cluster CCSD energy : -199.2728304092769065 Iter. 11: Coupled cluster CCSD energy : -199.2728302401406779 Iter. 12: Coupled cluster CCSD energy : -199.2728302389899113 CCSD energy converged to within 0.10D-07 is -199.272830238990 Final 2-norm of the CC vector function: 1.18572459D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7292953707 Total RSTAR energy: -199.2796918305 Total CCSD energy: -199.2728302390 +--------------------------------------------+ ! 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 0.3930521510 10.6954930956 2 0.7769398936 21.1416099521 3 0.9385613502 25.5395535042 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.879778087984164 @@ 1 2 -198.495890345415944 @@ 1 3 -198.334268888817434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2326 % Double Excitation Contribution : 99.7674 % ||T1||/||T2|| : 0.0483 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 | | -0.014137 | | 3 3 | 1 1 | 34 | | -0.014137 | | 5 5 | 1 1 | 41 | | -0.032343 | | 6 6 | 1 1 | 55 | | 0.019013 | | 7 7 | 1 1 | 62 | | 0.019013 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.574106 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.574106 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.384442 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.384442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.009645 Printed all double excitations greater than 0.199767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8302 % Double Excitation Contribution : 66.1698 % ||T1||/||T2|| : 0.7150 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 | | 0.555418 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.724751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.116327 Printed all double excitations greater than 0.162690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5727 % Double Excitation Contribution : 87.4273 % ||T1||/||T2|| : 0.3792 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 | | -0.150489 | | 1 1 | 2 2 | 15 | | 0.099519 | | 2 2 | 1 1 | 27 | | 0.091015 | | 3 3 | 1 1 | 34 | | 0.091015 | | 5 5 | 1 1 | 41 | | -0.270325 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.298913 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.298913 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.394955 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.445035 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.445035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.070916 Printed all double excitations greater than 0.187005 -------------------------- 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 0.8482347458 23.0816415695 2 0.9860939437 26.8329811694 3 1.0381988483 28.2508277477 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.424595493141595 @@ 1 2 -198.286736295279837 @@ 1 3 -198.234631390679311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8303 % Double Excitation Contribution (+/-): 0.1919 % / 1.9778 % ||T1||/||T2|| : 6.7149 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 | | 0.964881 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.084854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.029460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7359 % Double Excitation Contribution (+/-): 0.3410 % / 0.9232 % ||T1||/||T2|| : 8.8377 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 | | 0.329280 | | 2 2 | 1 1 | 27 | | 0.545846 | | 3 3 | 1 1 | 34 | | 0.545846 | | 6 6 | 1 1 | 55 | | 0.355641 | | 7 7 | 1 1 | 62 | | 0.355641 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.024033 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.027692 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.024033 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.027692 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.038901 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.038901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3738 % Double Excitation Contribution (+/-): 0.2980 % / 1.3282 % ||T1||/||T2|| : 7.7778 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 | | -0.930347 | | 2 2 | 1 1 | 27 | | 0.214920 | | 3 3 | 1 1 | 34 | | 0.214918 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.063036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025504 ******************************************************************************* -------------------------- 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 0.1210999928 3.2952984321 2 0.7889442764 21.4682658257 3 0.9525313617 25.9196968542 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.151730246181131 @@ 2 2 -198.483885962578000 @@ 2 3 -198.320298877327104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0379 % Double Excitation Contribution : 8.9621 % ||T1||/||T2|| : 3.1872 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 | | 0.948058 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.256071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.190828 Printed all double excitations greater than 0.059874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0358 % Double Excitation Contribution : 91.9642 % ||T1||/||T2|| : 0.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.102605 | | 1 2 | 4 1 | 18 | | -0.056737 | | 5 6 | 1 1 | 38 | | 0.240437 | | 5 6 | 2 1 | 39 | | -0.073609 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.916906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.056695 Printed all double excitations greater than 0.191796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0964 % Double Excitation Contribution : 4.9036 % ||T1||/||T2|| : 4.4038 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 | | 0.495782 | | 5 6 | 2 1 | 39 | | 0.834200 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.052471 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.083229 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.055967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195035 Printed all double excitations greater than 0.044288 ******************************************************************************* -------------------------- 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 0.0819460276 2.2298648426 2 0.7270693909 19.7845645424 3 0.9094146014 24.7464301245 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.190884211348134 @@ 2 2 -198.545760848115890 @@ 2 3 -198.363415637603538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1022 % Double Excitation Contribution (+/-): 0.1744 % / 1.7234 % ||T1||/||T2|| : 7.1898 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 | | 0.982158 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.102844 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198093 Printed all double excitations greater than 0.027552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4396 % Double Excitation Contribution (+/-): 2.6807 % / 79.8798 % ||T1||/||T2|| : 0.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.192087 | | 1 2 | 4 1 | 18 | | -0.105170 | | 5 6 | 1 1 | 38 | | 0.326086 | | 5 6 | 2 1 | 39 | | -0.093598 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.859166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.083521 Printed all double excitations greater than 0.181726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3222 % Double Excitation Contribution (+/-): 0.2772 % / 1.4006 % ||T1||/||T2|| : 7.6552 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 | | 0.659276 | | 5 6 | 2 1 | 39 | | 0.730789 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.047949 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.035635 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.029237 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026860 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.028343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025906 ******************************************************************************* -------------------------- 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 0.1210999928 3.2952984321 2 0.7889442764 21.4682658257 3 0.9525313617 25.9196968542 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.151730246181131 @@ 3 2 -198.483885962578000 @@ 3 3 -198.320298877327104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0379 % Double Excitation Contribution : 8.9621 % ||T1||/||T2|| : 3.1872 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 | | 0.948058 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.256071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.190828 Printed all double excitations greater than 0.059874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0358 % Double Excitation Contribution : 91.9642 % ||T1||/||T2|| : 0.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.102605 | | 1 3 | 4 1 | 21 | | -0.056737 | | 5 7 | 1 1 | 41 | | 0.240437 | | 5 7 | 2 1 | 42 | | -0.073609 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.916906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.056695 Printed all double excitations greater than 0.191796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0964 % Double Excitation Contribution : 4.9036 % ||T1||/||T2|| : 4.4038 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 | | 0.495782 | | 5 7 | 2 1 | 42 | | 0.834200 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.052471 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.083229 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.055967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195035 Printed all double excitations greater than 0.044288 ******************************************************************************* -------------------------- 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 0.0819460276 2.2298648426 2 0.7270693909 19.7845645424 3 0.9094146014 24.7464301245 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.190884211348163 @@ 3 2 -198.545760848115890 @@ 3 3 -198.363415637603538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1022 % Double Excitation Contribution (+/-): 0.1744 % / 1.7234 % ||T1||/||T2|| : 7.1898 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 | | 0.982158 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.102844 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198093 Printed all double excitations greater than 0.027552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4396 % Double Excitation Contribution (+/-): 2.6807 % / 79.8798 % ||T1||/||T2|| : 0.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.192087 | | 1 3 | 4 1 | 21 | | -0.105170 | | 5 7 | 1 1 | 41 | | 0.326086 | | 5 7 | 2 1 | 42 | | -0.093598 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.859166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.083521 Printed all double excitations greater than 0.181726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3222 % Double Excitation Contribution (+/-): 0.2772 % / 1.4006 % ||T1||/||T2|| : 7.6552 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 | | 0.659276 | | 5 7 | 2 1 | 42 | | 0.730789 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.047949 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.035635 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.029237 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.028343 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025906 ******************************************************************************* -------------------------- 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 0.3883750975 10.5682239958 2 0.8886466466 24.1813053285 3 1.0747113362 29.2443830845 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.884455141483102 @@ 4 2 -198.384183592354560 @@ 4 3 -198.198118902776741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0616 % Double Excitation Contribution : 99.9384 % ||T1||/||T2|| : 0.0248 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 | | -0.009713 | | 3 2 | 1 1 | 7 | | -0.009713 | | 6 7 | 1 1 | 31 | | 0.013409 | | 7 6 | 1 1 | 24 | | 0.013409 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.831584 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.534496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.004964 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7905 % Double Excitation Contribution : 99.2095 % ||T1||/||T2|| : 0.0893 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 | | -0.053147 | | 3 2 | 1 1 | 7 | | -0.053147 | | 6 7 | 1 1 | 31 | | -0.032339 | | 7 6 | 1 1 | 24 | | -0.032339 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.512048 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.811063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.017781 Printed all double excitations greater than 0.199208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7796 % Double Excitation Contribution : 5.2204 % ||T1||/||T2|| : 4.2609 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 | | 0.634507 | | 3 2 | 1 1 | 7 | | -0.634507 | | 6 7 | 1 1 | 31 | | 0.265293 | | 7 6 | 1 1 | 24 | | -0.265293 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | -0.049762 | | 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | 0.049762 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.107696 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.107696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045696 ******************************************************************************* -------------------------- 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 0.3805966446 10.3565615251 2 0.8083143184 21.9953514808 3 1.0394682839 28.2853708481 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.892233594394867 @@ 4 2 -198.464515920576105 @@ 4 3 -198.233361955059138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2365 % Double Excitation Contribution (+/-): 0.0776 % / 99.6860 % ||T1||/||T2|| : 0.0487 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 | | 0.017107 | | 3 2 | 1 1 | 7 | | -0.017107 | | 6 7 | 1 1 | 31 | | -0.027384 | | 7 6 | 1 1 | 24 | | 0.027384 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.853112 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.496044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.009726 Printed all double excitations greater than 0.199763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8132 % Double Excitation Contribution (+/-): 0.0974 % / 98.0894 % ||T1||/||T2|| : 0.1359 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 | | 0.081036 | | 3 2 | 1 1 | 7 | | -0.081036 | | 6 7 | 1 1 | 31 | | 0.046987 | | 7 6 | 1 1 | 24 | | -0.046987 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.471187 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.829987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.026931 Printed all double excitations greater than 0.198179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5084 % Double Excitation Contribution (+/-): 0.2681 % / 1.2235 % ||T1||/||T2|| : 8.1266 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 | | 0.618134 | | 3 2 | 1 1 | 7 | | 0.618134 | | 6 7 | 1 1 | 31 | | 0.330194 | | 7 6 | 1 1 | 24 | | 0.330194 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.026899 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.029957 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.026899 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.029957 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.049284 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.049284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024426 ******************************************************************************* -------------------------- 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 0.5131584713 13.9637523239 2 0.8643032438 23.5188876422 3 0.8911947370 24.2506423934 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.759671767661644 @@ 5 2 -198.408526995144058 @@ 5 3 -198.381635502027422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3534 % Double Excitation Contribution : 5.6466 % ||T1||/||T2|| : 4.0878 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 | | 0.918367 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.058780 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.117407 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.083244 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.083244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.194271 Printed all double excitations greater than 0.047525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1888 % Double Excitation Contribution : 98.8112 % ||T1||/||T2|| : 0.1097 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 | | -0.071083 | | 3 7 | 1 1 | 63 | | 0.071083 | | 6 2 | 1 1 | 29 | | -0.028436 | | 7 3 | 1 1 | 36 | | 0.028436 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.675976 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.675976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.021807 Printed all double excitations greater than 0.198808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2471 % Double Excitation Contribution : 88.7529 % ||T1||/||T2|| : 0.3560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.316620 | | 5 1 | 1 2 | 15 | | 0.069101 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.625229 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.625229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.067073 Printed all double excitations greater than 0.188417 ******************************************************************************* -------------------------- 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 0.1644917227 4.4760474644 2 0.4101907977 11.1618593952 3 0.4118198324 11.2061876855 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.108338516338165 @@ 5 2 -198.862639441305049 @@ 5 3 -198.861010406559814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4896 % Double Excitation Contribution (+/-): 0.1069 % / 0.4034 % ||T1||/||T2|| : 13.9618 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 | | 0.986903 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003676 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009352 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010423 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.010256 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006210 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003678 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004454 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008483 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.002919 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003179 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003373 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.009450 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.012670 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.010472 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004511 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004205 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005521 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005521 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007806 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004784 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003217 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003217 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010964 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011050 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004602 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003115 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008483 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005518 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003851 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003326 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004247 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004605 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005718 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003039 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003545 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003027 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004247 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003730 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004605 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005718 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003039 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003545 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003027 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004095 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007148 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005240 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004095 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007148 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005838 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004131 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005489 | | 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003373 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | -0.002874 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003532 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005838 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004131 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005489 | | 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003373 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | -0.002874 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003532 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004493 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003146 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003606 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.002970 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004052 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.002975 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004984 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006791 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004177 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005547 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003461 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004325 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.003973 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003020 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005832 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008100 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004984 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006791 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004177 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005547 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003461 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004325 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.003973 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.002975 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003020 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005832 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008100 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003259 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003259 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007489 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003055 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003163 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003163 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004524 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004086 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008636 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003228 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004298 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003225 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003648 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005217 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.002972 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004035 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004442 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003610 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003259 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003259 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003163 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007489 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003055 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003163 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004524 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004086 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008636 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003228 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004298 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003225 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003648 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005217 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.002972 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004035 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004442 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.002858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2941 % Double Excitation Contribution (+/-): 0.0742 % / 99.6316 % ||T1||/||T2|| : 0.0543 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 | | -0.030934 | | 3 7 | 1 1 | 63 | | 0.030934 | | 6 2 | 1 1 | 29 | | 0.019212 | | 7 3 | 1 1 | 36 | | -0.019212 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.698765 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.010846 Printed all double excitations greater than 0.199706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4360 % Double Excitation Contribution (+/-): 0.0731 % / 99.4909 % ||T1||/||T2|| : 0.0662 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 | | -0.031455 | | 3 7 | 1 1 | 63 | | -0.031455 | | 5 1 | 1 1 | 1 | | -0.018245 | | 5 1 | 1 2 | 15 | | -0.031844 | | 6 2 | 1 1 | 29 | | 0.018973 | | 7 3 | 1 1 | 36 | | 0.018973 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.698200 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.698201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.013206 Printed all double excitations greater than 0.199564 ******************************************************************************* -------------------------- 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 0.1985808160 5.4036588796 2 0.7121375637 19.3782488569 3 0.8816318118 23.9904219627 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.074249423039475 @@ 6 2 -198.560692675265074 @@ 6 3 -198.391198427187163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1359 % Double Excitation Contribution : 14.8641 % ||T1||/||T2|| : 2.3932 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 | | 0.917142 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.348691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.184538 Printed all double excitations greater than 0.077108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1737 % Double Excitation Contribution : 85.8263 % ||T1||/||T2|| : 0.4064 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 | | -0.109644 | | 5 2 | 1 1 | 15 | | 0.347441 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.887012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.075296 Printed all double excitations greater than 0.185285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2001 % Double Excitation Contribution : 5.7999 % ||T1||/||T2|| : 4.0301 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 | | 0.957693 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.138637 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.050666 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052479 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.048884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048166 ******************************************************************************* -------------------------- 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 0.1782606696 4.8507195703 2 0.6358064552 17.3011737352 3 0.8554110191 23.2769178974 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.094569569378507 @@ 6 2 -198.637023783803556 @@ 6 3 -198.417419219916894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1203 % Double Excitation Contribution (+/-): 0.1426 % / 2.7372 % ||T1||/||T2|| : 5.8074 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 | | 0.977741 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.143891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4262 % Double Excitation Contribution (+/-): 1.8842 % / 69.6896 % ||T1||/||T2|| : 0.6302 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 | | -0.199494 | | 1 6 | 4 1 | 42 | | -0.109046 | | 5 2 | 1 1 | 15 | | 0.467950 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.800557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.106632 Printed all double excitations greater than 0.169203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1838 % Double Excitation Contribution (+/-): 0.4413 % / 1.3749 % ||T1||/||T2|| : 7.3525 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 | | 0.961654 | | 5 2 | 2 1 | 16 | | 0.215265 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.066902 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.047148 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.029483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026953 ******************************************************************************* -------------------------- 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 0.1985808160 5.4036588796 2 0.7121375637 19.3782488569 3 0.8816318118 23.9904219627 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.074249423039504 @@ 7 2 -198.560692675265102 @@ 7 3 -198.391198427187192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1359 % Double Excitation Contribution : 14.8641 % ||T1||/||T2|| : 2.3932 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 | | 0.917142 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.348691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.184538 Printed all double excitations greater than 0.077108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1737 % Double Excitation Contribution : 85.8263 % ||T1||/||T2|| : 0.4064 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 | | -0.109644 | | 5 3 | 1 1 | 18 | | 0.347441 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.887012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.075296 Printed all double excitations greater than 0.185285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2001 % Double Excitation Contribution : 5.7999 % ||T1||/||T2|| : 4.0301 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 | | 0.957693 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.138637 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.050666 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052479 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.048884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048166 ******************************************************************************* -------------------------- 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 0.1782606696 4.8507195703 2 0.6358064552 17.3011737352 3 0.8554110191 23.2769178974 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.094569569378535 @@ 7 2 -198.637023783803556 @@ 7 3 -198.417419219916894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1203 % Double Excitation Contribution (+/-): 0.1426 % / 2.7372 % ||T1||/||T2|| : 5.8074 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 | | 0.977741 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.143891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4262 % Double Excitation Contribution (+/-): 1.8842 % / 69.6896 % ||T1||/||T2|| : 0.6302 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 | | -0.199494 | | 1 7 | 4 1 | 45 | | -0.109046 | | 5 3 | 1 1 | 18 | | 0.467950 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.800557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.106632 Printed all double excitations greater than 0.169203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1838 % Double Excitation Contribution (+/-): 0.4413 % / 1.3749 % ||T1||/||T2|| : 7.3525 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 | | 0.961654 | | 5 3 | 2 1 | 19 | | 0.215265 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.066902 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.047148 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.029483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026953 ******************************************************************************* -------------------------- 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 0.4079827494 11.1017753440 2 0.8643032377 23.5188874744 3 0.9939382784 27.0464363754 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.864847489624623 @@ 8 2 -198.408527001310972 @@ 8 3 -198.278891960558411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0734 % Double Excitation Contribution : 99.9266 % ||T1||/||T2|| : 0.0271 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 | | -0.015424 | | 3 6 | 1 1 | 24 | | 0.015424 | | 6 3 | 1 1 | 14 | | 0.009730 | | 7 2 | 1 1 | 7 | | -0.009730 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.699775 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.699775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.005419 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1889 % Double Excitation Contribution : 98.8111 % ||T1||/||T2|| : 0.1097 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 | | -0.071085 | | 3 6 | 1 1 | 24 | | -0.071085 | | 6 3 | 1 1 | 14 | | -0.028438 | | 7 2 | 1 1 | 7 | | -0.028438 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.675977 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.675976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.021807 Printed all double excitations greater than 0.198808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1074 % Double Excitation Contribution : 4.8926 % ||T1||/||T2|| : 4.4090 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 | | 0.681845 | | 3 6 | 1 1 | 24 | | -0.681822 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.101468 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.101472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044238 ******************************************************************************* -------------------------- 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 0.4101909695 11.1618640697 2 0.7786906255 21.1892497921 3 0.9678371351 26.3361881368 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.862639269521168 @@ 8 2 -198.494139613457520 @@ 8 3 -198.304993103857157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2941 % Double Excitation Contribution (+/-): 0.0742 % / 99.6317 % ||T1||/||T2|| : 0.0543 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 | | -0.030936 | | 3 6 | 1 1 | 24 | | -0.030936 | | 6 3 | 1 1 | 14 | | 0.019209 | | 7 2 | 1 1 | 7 | | 0.019209 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.698765 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.698765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.010846 Printed all double excitations greater than 0.199706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0680 % Double Excitation Contribution (+/-): 0.1025 % / 97.8295 % ||T1||/||T2|| : 0.1453 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 | | 0.089888 | | 3 6 | 1 1 | 24 | | -0.089888 | | 6 3 | 1 1 | 14 | | 0.044403 | | 7 2 | 1 1 | 7 | | -0.044403 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.672844 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.672844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.028761 Printed all double excitations greater than 0.197921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4617 % Double Excitation Contribution (+/-): 0.3807 % / 1.1576 % ||T1||/||T2|| : 8.0003 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 | | 0.686082 | | 3 6 | 1 1 | 24 | | 0.686082 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.049971 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.049971 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.033676 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.033676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024806 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 : -199.2728302389899113 Iter. 1: Coupled cluster CC3 energy : -199.2946628903088424 Iter. 2: Coupled cluster CC3 energy : -199.2927905910573827 Iter. 3: Coupled cluster CC3 energy : -199.2947437171620493 Iter. 4: Coupled cluster CC3 energy : -199.2949485784123169 Iter. 5: Coupled cluster CC3 energy : -199.2949030664067323 Iter. 6: Coupled cluster CC3 energy : -199.2949221608707262 Iter. 7: Coupled cluster CC3 energy : -199.2949165824376792 Iter. 8: Coupled cluster CC3 energy : -199.2949152405862208 Iter. 9: Coupled cluster CC3 energy : -199.2949157577304788 Iter. 10: Coupled cluster CC3 energy : -199.2949152389170706 Iter. 11: Coupled cluster CC3 energy : -199.2949154796459936 Iter. 12: Coupled cluster CC3 energy : -199.2949155007605100 Iter. 13: Coupled cluster CC3 energy : -199.2949155215971473 Iter. 14: Coupled cluster CC3 energy : -199.2949154804569787 Iter. 15: Coupled cluster CC3 energy : -199.2949154918107979 Iter. 16: Coupled cluster CC3 energy : -199.2949155009737012 CC3 energy converged to within 0.10D-07 is -199.294915500974 Final 2-norm of the CC vector function: 6.00812377D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7292953707 Total RSTAR energy: -199.2728302390 Total CC3 energy: -199.2949155010 +--------------------------------------------+ ! 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= 0.938561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2448902370 6.6638023295 2 0.6385099404 17.3747393093 3 0.7540287845 20.5181669610 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.050025263928035 @@ 1 2 -198.656405560604242 @@ 1 3 -198.540886716451752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1460 % Double Excitation Contribution : 99.8540 % ||T1||/||T2|| : 0.0382 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 | | -0.010259 | | 3 3 | 1 1 | 34 | | -0.010259 | | 5 5 | 1 1 | 41 | | -0.026158 | | 6 6 | 1 1 | 55 | | 0.014534 | | 7 7 | 1 1 | 62 | | 0.014534 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.587454 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.587454 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.363539 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.363539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.007642 Printed all double excitations greater than 0.199854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4408 % Double Excitation Contribution : 86.5592 % ||T1||/||T2|| : 0.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.079834 | | 5 5 | 1 1 | 41 | | 0.343138 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.208451 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.208451 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.647413 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.378451 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.378451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.073323 Printed all double excitations greater than 0.186074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6967 % Double Excitation Contribution : 95.3033 % ||T1||/||T2|| : 0.2220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.090676 | | 1 1 | 4 2 | 17 | | 0.070726 | | 5 5 | 1 1 | 41 | | 0.169986 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.262138 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.262139 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.642257 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.390308 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.390307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.043344 Printed all double excitations greater than 0.195247 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.754029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250206 6.808451 2 0.646713 17.597962 3 0.762166 20.739603 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.762166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249982 6.802352 2 0.646378 17.588849 3 0.761823 20.730270 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249991 6.802605 2 0.646391 17.589183 3 0.761837 20.730632 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.533078759283399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1476 % Double Excitation Contribution : 99.8524 % ||T1||/||T2|| : 0.0384 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 | | -0.010438 | | 3 3 | 1 1 | 34 | | -0.010438 | | 5 5 | 1 1 | 41 | | -0.026116 | | 6 6 | 1 1 | 55 | | 0.014715 | | 7 7 | 1 1 | 62 | | 0.014715 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.586086 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.586086 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.365574 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.365574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.007683 Printed all double excitations greater than 0.199852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2618 % Double Excitation Contribution : 85.7382 % ||T1||/||T2|| : 0.4078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.083129 | | 5 5 | 1 1 | 41 | | 0.353377 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.199789 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.199791 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.664197 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.362236 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.362235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.075530 Printed all double excitations greater than 0.185190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2223 % Double Excitation Contribution : 95.7777 % ||T1||/||T2|| : 0.2100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.088693 | | 1 1 | 4 2 | 17 | | 0.068429 | | 5 5 | 1 1 | 41 | | 0.157445 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.270616 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.270625 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.621163 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.402980 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.402976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.041097 Printed all double excitations greater than 0.195732 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= 0.646391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244704 6.658730 2 0.253105 6.887332 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= 0.253105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254764 6.932477 2 0.262644 7.146899 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= 0.262644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254538 6.926327 2 0.262430 7.141076 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= 0.262430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254543 6.926462 2 0.262434 7.141204 Converged root to diff. -0.000005 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.032481061986942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0770 % Double Excitation Contribution : 99.9230 % ||T1||/||T2|| : 0.0278 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 | | 0.009995 | | 3 3 | 1 1 | 34 | | -0.009995 | | 6 6 | 1 1 | 55 | | -0.014973 | | 7 7 | 1 1 | 62 | | 0.014973 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.598260 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598260 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.346459 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.346459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.005551 Printed all double excitations greater than 0.199923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1521 % Double Excitation Contribution : 99.8479 % ||T1||/||T2|| : 0.0390 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 | | -0.010846 | | 3 3 | 1 1 | 34 | | -0.010846 | | 5 5 | 1 1 | 41 | | -0.026160 | | 6 6 | 1 1 | 55 | | 0.015142 | | 7 7 | 1 1 | 62 | | 0.015142 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.583252 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.583252 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.369725 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.369725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.007799 Printed all double excitations greater than 0.199848 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254729 6.931519 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254724 6.931402 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.040191152784189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0771 % Double Excitation Contribution : 99.9229 % ||T1||/||T2|| : 0.0278 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 | | 0.010001 | | 3 3 | 1 1 | 34 | | -0.010001 | | 6 6 | 1 1 | 55 | | -0.014983 | | 7 7 | 1 1 | 62 | | 0.014983 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.598245 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598245 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.346479 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.346479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.005554 Printed all double excitations greater than 0.199923 -------------------------- 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= 1.038199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8440709468 22.9683388331 2 0.9834492316 26.7610148929 3 1.0280968298 27.9759378419 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.450844554199620 @@ 1 2 -198.311466269344464 @@ 1 3 -198.266818671131006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0244 % Double Excitation Contribution (+/-): 0.2476 % / 2.7279 % ||T1||/||T2|| : 5.7103 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 | | 0.962142 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.104356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.034500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9158 % Double Excitation Contribution (+/-): 0.4537 % / 1.6306 % ||T1||/||T2|| : 6.8541 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 | | 0.336331 | | 2 2 | 1 1 | 27 | | 0.546562 | | 3 3 | 1 1 | 34 | | 0.546562 | | 6 6 | 1 1 | 55 | | 0.346626 | | 7 7 | 1 1 | 62 | | 0.346626 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.030122 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.046574 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.030122 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.046574 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.049914 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.049914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2703 % Double Excitation Contribution (+/-): 7.3166 % / 15.4131 % ||T1||/||T2|| : 1.8438 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 | | -0.832660 | | 2 2 | 1 1 | 27 | | 0.181839 | | 3 3 | 1 1 | 34 | | 0.181837 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.183362 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.123708 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.183361 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.123708 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.205124 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.205123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.175807 Printed all double excitations greater than 0.095351 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= 1.028097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844081 22.968607 2 0.983440 26.760754 3 1.028288 27.981147 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= 1.028288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844081 22.968603 2 0.983440 26.760760 3 1.028287 27.981105 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.266628790234194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0251 % Double Excitation Contribution (+/-): 0.2474 % / 2.7275 % ||T1||/||T2|| : 5.7109 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 | | 0.962136 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.104357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9160 % Double Excitation Contribution (+/-): 0.4538 % / 1.6302 % ||T1||/||T2|| : 6.8546 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 | | 0.336136 | | 2 2 | 1 1 | 27 | | 0.546616 | | 3 3 | 1 1 | 34 | | 0.546616 | | 6 6 | 1 1 | 55 | | 0.346629 | | 7 7 | 1 1 | 62 | | 0.346629 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.030125 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.046581 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.030125 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.046581 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.049913 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.049913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5361 % Double Excitation Contribution (+/-): 6.8863 % / 14.5776 % ||T1||/||T2|| : 1.9128 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 | | -0.839267 | | 2 2 | 1 1 | 27 | | 0.183626 | | 3 3 | 1 1 | 34 | | 0.183627 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.177542 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.118245 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.177542 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.118244 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.199642 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.199641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.177241 Printed all double excitations greater than 0.092658 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.983440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844272 22.973807 2 0.983504 26.762511 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.311411285865915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0370 % Double Excitation Contribution (+/-): 0.2467 % / 2.7163 % ||T1||/||T2|| : 5.7227 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 | | 0.962155 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.104115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9343 % Double Excitation Contribution (+/-): 0.4511 % / 1.6147 % ||T1||/||T2|| : 6.8854 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 | | 0.335485 | | 2 2 | 1 1 | 27 | | 0.546772 | | 3 3 | 1 1 | 34 | | 0.546772 | | 6 6 | 1 1 | 55 | | 0.346807 | | 7 7 | 1 1 | 62 | | 0.346807 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.029989 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.046217 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.029989 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.046217 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.049728 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.049728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028745 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844749 22.986776 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844748 22.986767 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.450167322301581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0681 % Double Excitation Contribution (+/-): 0.2438 % / 2.6881 % ||T1||/||T2|| : 5.7539 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 | | 0.962182 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.103553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197046 Printed all double excitations greater than 0.034246 ******************************************************************************* -------------------------- 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= 0.952531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1140182915 3.1025955369 2 0.6438913431 17.5211747277 3 0.9484917253 25.8097727562 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.180897209477280 @@ 2 2 -198.651024157830591 @@ 2 3 -198.346423775706000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6409 % Double Excitation Contribution : 13.3591 % ||T1||/||T2|| : 2.5467 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 | | 0.924821 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.326457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.186162 Printed all double excitations greater than 0.073100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6130 % Double Excitation Contribution : 90.3870 % ||T1||/||T2|| : 0.3261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.078177 | | 5 6 | 1 1 | 38 | | 0.290936 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.913341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.062010 Printed all double excitations greater than 0.190144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5720 % Double Excitation Contribution : 7.4280 % ||T1||/||T2|| : 3.5302 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 | | 0.454872 | | 5 6 | 2 1 | 39 | | 0.841589 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.061518 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.078418 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.109582 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.069498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192429 Printed all double excitations greater than 0.054509 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.948492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114033 3.102997 2 0.644033 17.525019 3 0.948497 25.809922 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.346418293764515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6458 % Double Excitation Contribution : 13.3542 % ||T1||/||T2|| : 2.5472 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 | | 0.924847 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.326384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.186167 Printed all double excitations greater than 0.073087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6119 % Double Excitation Contribution : 90.3881 % ||T1||/||T2|| : 0.3261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.078198 | | 5 6 | 1 1 | 38 | | 0.290905 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.913336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.062006 Printed all double excitations greater than 0.190145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5742 % Double Excitation Contribution : 7.4258 % ||T1||/||T2|| : 3.5308 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 | | 0.454858 | | 5 6 | 2 1 | 39 | | 0.841611 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.061505 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.078400 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.109561 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.069483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192431 Printed all double excitations greater than 0.054501 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= 0.644033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115128 3.132797 2 0.653810 17.791071 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= 0.653810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115093 3.131852 2 0.653521 17.783218 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= 0.653521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115095 3.131900 2 0.653528 17.783415 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.641387006645800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9758 % Double Excitation Contribution : 13.0242 % ||T1||/||T2|| : 2.5842 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 | | 0.926634 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.321631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.186522 Printed all double excitations greater than 0.072178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5440 % Double Excitation Contribution : 90.4560 % ||T1||/||T2|| : 0.3248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.079680 | | 5 6 | 1 1 | 38 | | 0.288863 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.912825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.061787 Printed all double excitations greater than 0.190217 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116788 3.177968 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116784 3.177844 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.178131869113997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4442 % Double Excitation Contribution : 12.5558 % ||T1||/||T2|| : 2.6390 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 | | 0.929163 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.314764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.187023 Printed all double excitations greater than 0.070868 ******************************************************************************* -------------------------- 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= 0.909415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0796473405 2.1673143841 2 0.5784329384 15.7399609270 3 0.9039978989 24.5990341507 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.215268160458692 @@ 2 2 -198.716482562554773 @@ 2 3 -198.390917602119913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2631 % Double Excitation Contribution (+/-): 0.1835 % / 2.5535 % ||T1||/||T2|| : 5.9613 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 | | 0.977891 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.133350 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197244 Printed all double excitations greater than 0.033087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1472 % Double Excitation Contribution (+/-): 2.5811 % / 78.2718 % ||T1||/||T2|| : 0.4866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.142591 | | 1 2 | 4 1 | 18 | | -0.094402 | | 5 6 | 1 1 | 38 | | 0.393368 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.857253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.087515 Printed all double excitations greater than 0.179836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1742 % Double Excitation Contribution (+/-): 0.3560 % / 2.4698 % ||T1||/||T2|| : 5.8641 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 | | 0.659711 | | 5 6 | 2 1 | 39 | | 0.722033 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.083761 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.052947 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.035314 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.035243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033620 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.903998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079658 2.167613 2 0.578630 15.745318 3 0.903992 24.598870 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.390923619178920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2643 % Double Excitation Contribution (+/-): 0.1835 % / 2.5522 % ||T1||/||T2|| : 5.9626 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 | | 0.977898 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.133306 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1471 % Double Excitation Contribution (+/-): 2.5816 % / 78.2713 % ||T1||/||T2|| : 0.4866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.142646 | | 1 2 | 4 1 | 18 | | -0.094428 | | 5 6 | 1 1 | 38 | | 0.393337 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.857236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.087515 Printed all double excitations greater than 0.179836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1742 % Double Excitation Contribution (+/-): 0.3560 % / 2.4698 % ||T1||/||T2|| : 5.8641 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 | | 0.659712 | | 5 6 | 2 1 | 39 | | 0.722034 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.083761 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.052947 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.035314 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.035243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033620 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= 0.578630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080514 2.190898 2 0.589325 16.036353 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= 0.589325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080495 2.190387 2 0.589003 16.027595 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= 0.589003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080496 2.190396 2 0.589013 16.027848 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.705902897322915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3349 % Double Excitation Contribution (+/-): 0.1826 % / 2.4825 % ||T1||/||T2|| : 6.0433 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 | | 0.978285 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.131037 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1690 % Double Excitation Contribution (+/-): 2.5978 % / 78.2333 % ||T1||/||T2|| : 0.4870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.146162 | | 1 2 | 4 1 | 18 | | -0.095090 | | 5 6 | 1 1 | 38 | | 0.391407 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.856015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.087565 Printed all double excitations greater than 0.179812 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.080496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081676 2.222510 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081676 2.222504 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.213239971221128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4220 % Double Excitation Contribution (+/-): 0.1816 % / 2.3964 % ||T1||/||T2|| : 6.1473 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 | | 0.978764 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.128169 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.033982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032112 ******************************************************************************* -------------------------- 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= 0.952531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1140182915 3.1025955369 2 0.6438913431 17.5211747277 3 0.9484917253 25.8097727562 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.180897209477280 @@ 3 2 -198.651024157830591 @@ 3 3 -198.346423775706000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6409 % Double Excitation Contribution : 13.3591 % ||T1||/||T2|| : 2.5467 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 | | 0.924821 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.326457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.186162 Printed all double excitations greater than 0.073100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6130 % Double Excitation Contribution : 90.3870 % ||T1||/||T2|| : 0.3261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.078177 | | 5 7 | 1 1 | 41 | | 0.290936 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.913341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.062010 Printed all double excitations greater than 0.190144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5720 % Double Excitation Contribution : 7.4280 % ||T1||/||T2|| : 3.5302 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 | | 0.454872 | | 5 7 | 2 1 | 42 | | 0.841589 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.078418 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.061518 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.109582 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.069498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192429 Printed all double excitations greater than 0.054509 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.948492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114033 3.102997 2 0.644033 17.525019 3 0.948497 25.809922 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.346418293764515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6458 % Double Excitation Contribution : 13.3542 % ||T1||/||T2|| : 2.5472 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 | | 0.924847 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.326384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.186167 Printed all double excitations greater than 0.073087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6119 % Double Excitation Contribution : 90.3881 % ||T1||/||T2|| : 0.3261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.078198 | | 5 7 | 1 1 | 41 | | 0.290905 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.913336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.062006 Printed all double excitations greater than 0.190145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5742 % Double Excitation Contribution : 7.4258 % ||T1||/||T2|| : 3.5308 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 | | 0.454858 | | 5 7 | 2 1 | 42 | | 0.841611 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.078400 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.061505 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.109561 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.069483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192431 Printed all double excitations greater than 0.054501 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= 0.644033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115128 3.132797 2 0.653810 17.791071 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= 0.653810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115093 3.131852 2 0.653521 17.783218 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= 0.653521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115095 3.131900 2 0.653528 17.783415 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.641387006645800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9758 % Double Excitation Contribution : 13.0242 % ||T1||/||T2|| : 2.5842 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 | | 0.926634 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.321631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.186522 Printed all double excitations greater than 0.072178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5440 % Double Excitation Contribution : 90.4560 % ||T1||/||T2|| : 0.3248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.079680 | | 5 7 | 1 1 | 41 | | 0.288863 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.912825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.061787 Printed all double excitations greater than 0.190217 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116788 3.177968 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116784 3.177844 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.178131869113997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4442 % Double Excitation Contribution : 12.5558 % ||T1||/||T2|| : 2.6390 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 | | 0.929163 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.314764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.187023 Printed all double excitations greater than 0.070868 ******************************************************************************* -------------------------- 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= 0.909415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0796473405 2.1673143841 2 0.5784329384 15.7399609270 3 0.9039978989 24.5990341507 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.215268160458692 @@ 3 2 -198.716482562554773 @@ 3 3 -198.390917602119913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2631 % Double Excitation Contribution (+/-): 0.1835 % / 2.5535 % ||T1||/||T2|| : 5.9613 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 | | 0.977891 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.133350 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197244 Printed all double excitations greater than 0.033087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1472 % Double Excitation Contribution (+/-): 2.5811 % / 78.2718 % ||T1||/||T2|| : 0.4866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.142591 | | 1 3 | 4 1 | 21 | | -0.094402 | | 5 7 | 1 1 | 41 | | 0.393368 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.857253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.087515 Printed all double excitations greater than 0.179836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1742 % Double Excitation Contribution (+/-): 0.3560 % / 2.4698 % ||T1||/||T2|| : 5.8641 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 | | 0.659711 | | 5 7 | 2 1 | 42 | | 0.722033 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.083761 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.052947 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.035314 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.035243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033620 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.903998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079658 2.167613 2 0.578630 15.745318 3 0.903992 24.598870 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.390923619178920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2643 % Double Excitation Contribution (+/-): 0.1835 % / 2.5522 % ||T1||/||T2|| : 5.9626 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 | | 0.977898 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.133306 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1471 % Double Excitation Contribution (+/-): 2.5816 % / 78.2713 % ||T1||/||T2|| : 0.4866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.142646 | | 1 3 | 4 1 | 21 | | -0.094428 | | 5 7 | 1 1 | 41 | | 0.393337 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.857236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.087515 Printed all double excitations greater than 0.179836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1742 % Double Excitation Contribution (+/-): 0.3560 % / 2.4698 % ||T1||/||T2|| : 5.8641 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 | | 0.659712 | | 5 7 | 2 1 | 42 | | 0.722034 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.083761 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.052947 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.035314 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.035243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033620 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= 0.578630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080514 2.190898 2 0.589325 16.036353 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= 0.589325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080495 2.190387 2 0.589003 16.027595 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= 0.589003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.080496 2.190396 2 0.589013 16.027848 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.705902897322915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3349 % Double Excitation Contribution (+/-): 0.1826 % / 2.4825 % ||T1||/||T2|| : 6.0433 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 | | 0.978285 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.131037 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1690 % Double Excitation Contribution (+/-): 2.5978 % / 78.2333 % ||T1||/||T2|| : 0.4870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.146162 | | 1 3 | 4 1 | 21 | | -0.095090 | | 5 7 | 1 1 | 41 | | 0.391407 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.856015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.087565 Printed all double excitations greater than 0.179812 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.080496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081676 2.222510 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081676 2.222504 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.213239971221128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4220 % Double Excitation Contribution (+/-): 0.1816 % / 2.3964 % ||T1||/||T2|| : 6.1473 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 | | 0.978764 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.128169 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.033982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032112 ******************************************************************************* -------------------------- 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= 1.074711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2313883305 6.2963967637 2 0.6247387795 17.0000069604 3 1.0384016404 28.2563460020 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.063527170444303 @@ 4 2 -198.670176721452322 @@ 4 3 -198.256513860544061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0353 % Double Excitation Contribution : 99.9647 % ||T1||/||T2|| : 0.0188 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 | | -0.006572 | | 3 2 | 1 1 | 7 | | -0.006572 | | 6 7 | 1 1 | 31 | | 0.010103 | | 7 6 | 1 1 | 24 | | 0.010103 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.866957 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.475256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.003756 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0943 % Double Excitation Contribution : 99.9057 % ||T1||/||T2|| : 0.0307 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 | | -0.018366 | | 3 2 | 1 1 | 7 | | -0.018366 | | 6 7 | 1 1 | 31 | | -0.009180 | | 7 6 | 1 1 | 24 | | -0.009180 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.470276 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.861296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.006142 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4679 % Double Excitation Contribution : 99.5321 % ||T1||/||T2|| : 0.0686 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 | | -0.043415 | | 3 2 | 1 1 | 7 | | 0.043415 | | 6 7 | 1 1 | 31 | | -0.020809 | | 7 6 | 1 1 | 24 | | 0.020809 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.470369 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.470369 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.499828 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.499828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.013681 Printed all double excitations greater than 0.199532 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= 1.038402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232639 6.330429 2 0.627823 17.083943 3 1.039504 28.286346 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= 1.039504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232601 6.329404 2 0.627731 17.081422 3 1.039471 28.285448 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.255444370668300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||T1||/||T2|| : 0.0188 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 | | -0.006597 | | 3 2 | 1 1 | 7 | | -0.006597 | | 6 7 | 1 1 | 31 | | 0.010140 | | 7 6 | 1 1 | 24 | | 0.010140 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.866224 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.476545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.003767 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0966 % Double Excitation Contribution : 99.9034 % ||T1||/||T2|| : 0.0311 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 | | -0.018593 | | 3 2 | 1 1 | 7 | | -0.018593 | | 6 7 | 1 1 | 31 | | -0.009345 | | 7 6 | 1 1 | 24 | | -0.009345 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.471359 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.860414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.006217 Printed all double excitations greater than 0.199903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5041 % Double Excitation Contribution : 99.4959 % ||T1||/||T2|| : 0.0712 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 | | -0.045085 | | 3 2 | 1 1 | 7 | | 0.045085 | | 6 7 | 1 1 | 31 | | -0.021586 | | 7 6 | 1 1 | 24 | | 0.021586 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.470532 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.470532 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.499474 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.499474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.014200 Printed all double excitations greater than 0.199495 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.627731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245222 6.672822 2 0.657430 17.889591 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244395 6.650337 2 0.655563 17.838784 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244448 6.651761 2 0.655682 17.842007 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244444 6.651670 2 0.655674 17.841802 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.639241326032618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0376 % Double Excitation Contribution : 99.9624 % ||T1||/||T2|| : 0.0194 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 | | -0.006907 | | 3 2 | 1 1 | 7 | | -0.006907 | | 6 7 | 1 1 | 31 | | 0.010452 | | 7 6 | 1 1 | 24 | | 0.010452 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.859820 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.487591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.003879 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1204 % Double Excitation Contribution : 99.8796 % ||T1||/||T2|| : 0.0347 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 | | -0.020752 | | 3 2 | 1 1 | 7 | | -0.020752 | | 6 7 | 1 1 | 31 | | -0.010917 | | 7 6 | 1 1 | 24 | | -0.010917 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.480514 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.852644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.006941 Printed all double excitations greater than 0.199880 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254966 6.937979 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254719 6.931254 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254725 6.931413 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.040190761766439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0394 % Double Excitation Contribution : 99.9606 % ||T1||/||T2|| : 0.0198 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 | | -0.007147 | | 3 2 | 1 1 | 7 | | -0.007147 | | 6 7 | 1 1 | 31 | | 0.010705 | | 7 6 | 1 1 | 24 | | 0.010705 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.855172 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.495403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.003969 Printed all double excitations greater than 0.199961 ******************************************************************************* -------------------------- 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= 1.039468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2183858162 5.9425803505 2 0.5467406156 14.8775689536 3 1.0275974252 27.9623483500 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.076529684778905 @@ 4 2 -198.748174885398640 @@ 4 3 -198.267318075783606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1336 % Double Excitation Contribution (+/-): 0.0774 % / 99.7890 % ||T1||/||T2|| : 0.0366 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 | | 0.011198 | | 3 2 | 1 1 | 7 | | -0.011198 | | 6 7 | 1 1 | 31 | | -0.020395 | | 6 7 | 5 1 | 35 | | 0.007386 | | 7 6 | 1 1 | 24 | | 0.020395 | | 7 6 | 5 1 | 28 | | -0.007386 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.903078 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.399554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.007309 Printed all double excitations greater than 0.199866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2902 % Double Excitation Contribution (+/-): 0.0887 % / 99.6211 % ||T1||/||T2|| : 0.0540 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 | | 0.033166 | | 3 2 | 1 1 | 7 | | -0.033166 | | 6 7 | 1 1 | 31 | | 0.013026 | | 7 6 | 1 1 | 24 | | -0.013026 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.394244 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.897998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.010775 Printed all double excitations greater than 0.199710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8974 % Double Excitation Contribution (+/-): 31.6540 % / 67.4486 % ||T1||/||T2|| : 0.0952 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 | | -0.065383 | | 3 2 | 1 1 | 7 | | -0.065384 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.390343 | | 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.341607 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.390343 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.341607 | | 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.395146 | | 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.395146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.018946 Printed all double excitations greater than 0.199101 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= 1.027597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218845 5.955078 2 0.547734 14.904596 3 1.027969 27.972466 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= 1.027969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218831 5.954689 2 0.547703 14.903754 3 1.027958 27.972152 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.266957783389955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1339 % Double Excitation Contribution (+/-): 0.0774 % / 99.7887 % ||T1||/||T2|| : 0.0366 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 | | 0.011214 | | 3 2 | 1 1 | 7 | | -0.011214 | | 6 7 | 1 1 | 31 | | -0.020426 | | 6 7 | 5 1 | 35 | | 0.007385 | | 7 6 | 1 1 | 24 | | 0.020426 | | 7 6 | 5 1 | 28 | | -0.007385 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.902747 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.400279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.007319 Printed all double excitations greater than 0.199866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2924 % Double Excitation Contribution (+/-): 0.0887 % / 99.6189 % ||T1||/||T2|| : 0.0542 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 | | 0.033288 | | 3 2 | 1 1 | 7 | | -0.033288 | | 6 7 | 1 1 | 31 | | 0.013124 | | 7 6 | 1 1 | 24 | | -0.013124 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.394900 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.897614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.010815 Printed all double excitations greater than 0.199707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9343 % Double Excitation Contribution (+/-): 31.6095 % / 67.4562 % ||T1||/||T2|| : 0.0971 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 | | -0.066685 | | 3 2 | 1 1 | 7 | | -0.066684 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.390063 | | 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.341914 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.390063 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.341914 | | 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.395246 | | 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.395246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.019332 Printed all double excitations greater than 0.199064 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234892 6.391740 2 0.581487 15.823070 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233897 6.364649 2 0.579452 15.767703 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233957 6.366289 2 0.579576 15.771065 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233953 6.366189 2 0.579569 15.770861 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.715346999974855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1440 % Double Excitation Contribution (+/-): 0.0765 % / 99.7795 % ||T1||/||T2|| : 0.0380 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 | | 0.011914 | | 3 2 | 1 1 | 7 | | -0.011914 | | 6 7 | 1 1 | 31 | | -0.021231 | | 7 6 | 1 1 | 24 | | 0.021231 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.892462 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.421960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.007588 Printed all double excitations greater than 0.199856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3700 % Double Excitation Contribution (+/-): 0.0885 % / 99.5416 % ||T1||/||T2|| : 0.0609 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 | | 0.037312 | | 3 2 | 1 1 | 7 | | -0.037312 | | 6 7 | 1 1 | 31 | | 0.016321 | | 7 6 | 1 1 | 24 | | -0.016321 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.414312 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.885605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.012165 Printed all double excitations greater than 0.199630 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243405 6.623388 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243166 6.616893 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243172 6.617058 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.051743089132827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1500 % Double Excitation Contribution (+/-): 0.0760 % / 99.7739 % ||T1||/||T2|| : 0.0388 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 | | 0.012318 | | 3 2 | 1 1 | 7 | | -0.012318 | | 6 7 | 1 1 | 31 | | -0.021700 | | 7 6 | 1 1 | 24 | | 0.021700 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.887100 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.432753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.007746 Printed all double excitations greater than 0.199850 ******************************************************************************* -------------------------- 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= 0.891195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4895718266 13.3219270719 2 0.6074163596 16.5286399353 3 0.6771343506 18.4257629763 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.805343674378491 @@ 5 2 -198.687499141415884 @@ 5 3 -198.617781150359434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1838 % Double Excitation Contribution : 8.8162 % ||T1||/||T2|| : 3.2160 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 | | 0.916401 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.117070 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.151578 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.151578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190980 Printed all double excitations greater than 0.059384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1036 % Double Excitation Contribution : 99.8964 % ||T1||/||T2|| : 0.0322 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 | | -0.018198 | | 3 7 | 1 1 | 63 | | 0.018198 | | 6 2 | 1 1 | 29 | | -0.011628 | | 7 3 | 1 1 | 36 | | 0.011628 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.692445 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.692445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.006437 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0713 % Double Excitation Contribution : 93.9287 % ||T1||/||T2|| : 0.2542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.157293 | | 5 1 | 1 2 | 15 | | 0.185508 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.658409 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.658409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.049280 Printed all double excitations greater than 0.193834 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= 0.677134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492811 13.410076 2 0.623061 16.954354 3 0.690473 18.788718 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= 0.690473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492626 13.405033 2 0.622154 16.929676 3 0.689699 18.767655 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= 0.689699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492636 13.405309 2 0.622207 16.931121 3 0.689744 18.768886 Converged root to diff. -0.000045 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.605171601622260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5398 % Double Excitation Contribution : 8.4602 % ||T1||/||T2|| : 3.2894 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 | | 0.917118 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.118416 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.144714 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.144714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.191353 Printed all double excitations greater than 0.058173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1173 % Double Excitation Contribution : 99.8827 % ||T1||/||T2|| : 0.0343 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 | | -0.019600 | | 3 7 | 1 1 | 63 | | 0.019600 | | 6 2 | 1 1 | 29 | | -0.012237 | | 7 3 | 1 1 | 36 | | 0.012237 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.691569 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.691569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.006850 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7361 % Double Excitation Contribution : 94.2639 % ||T1||/||T2|| : 0.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.161229 | | 5 1 | 1 2 | 15 | | 0.173029 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.658956 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.658956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.047900 Printed all double excitations greater than 0.194179 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= 0.622207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493551 13.430204 2 0.626711 17.053683 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= 0.626711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493492 13.428595 2 0.626417 17.045681 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= 0.626417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493495 13.428694 2 0.626437 17.046207 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.668478900052946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6373 % Double Excitation Contribution : 8.3627 % ||T1||/||T2|| : 3.3103 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 | | 0.917301 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.118768 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.142785 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.142785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.191455 Printed all double excitations greater than 0.057837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1214 % Double Excitation Contribution : 99.8786 % ||T1||/||T2|| : 0.0349 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 | | -0.019999 | | 3 7 | 1 1 | 63 | | 0.019999 | | 6 2 | 1 1 | 29 | | -0.012420 | | 7 3 | 1 1 | 36 | | 0.012420 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.691310 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.691310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.006969 Printed all double excitations greater than 0.199879 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495163 13.474069 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.495144 13.473561 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.799771238896824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8059 % Double Excitation Contribution : 8.1941 % ||T1||/||T2|| : 3.3472 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 | | 0.917551 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.119390 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.139370 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.139370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191631 Printed all double excitations greater than 0.057251 ******************************************************************************* -------------------------- 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= 0.411820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1723888659 4.6909396643 2 0.2787879071 7.5862048533 3 0.2807684745 7.6400988344 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.122526635043471 @@ 5 2 -199.016127593868760 @@ 5 3 -199.014147026445073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4247 % Double Excitation Contribution (+/-): 0.1125 % / 0.4628 % ||T1||/||T2|| : 13.1457 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 | | 0.986863 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003704 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010045 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011211 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.010757 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006429 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003833 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004545 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008768 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003085 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003257 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003303 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010369 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013168 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.011528 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004816 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004261 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005903 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005903 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008250 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005016 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003366 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003366 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011670 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011414 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004778 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003151 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008768 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005876 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004064 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003477 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004524 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004930 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006108 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003221 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003713 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003072 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004524 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003900 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004930 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006108 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003221 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003713 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003072 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004140 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007394 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005180 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004140 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007394 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005847 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004259 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005482 | | 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003247 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003426 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005847 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004259 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005482 | | 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003247 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003426 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004480 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003098 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003530 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004074 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005217 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006920 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004245 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005524 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003446 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004223 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004101 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003065 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006208 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008567 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005217 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006920 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004245 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005524 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003446 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004223 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004101 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003065 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006208 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008567 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003315 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003315 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008259 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003059 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003221 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003221 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004812 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004247 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009584 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003240 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004584 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003262 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003750 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012482 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004020 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004365 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004637 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003690 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003315 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003315 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003221 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008259 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003059 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003221 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004812 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004247 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009584 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003240 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004584 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003262 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003750 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012482 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004020 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004365 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004637 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.003034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1795 % Double Excitation Contribution (+/-): 0.0732 % / 99.7472 % ||T1||/||T2|| : 0.0424 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 | | -0.022895 | | 3 7 | 1 1 | 63 | | 0.022895 | | 6 2 | 1 1 | 29 | | 0.015620 | | 7 3 | 1 1 | 36 | | -0.015620 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.698692 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.008474 Printed all double excitations greater than 0.199820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6668 % Double Excitation Contribution (+/-): 0.0725 % / 99.2607 % ||T1||/||T2|| : 0.0819 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 | | -0.022536 | | 3 7 | 1 1 | 63 | | -0.022536 | | 5 1 | 1 2 | 15 | | -0.068352 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696931 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.696931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.016332 Printed all double excitations greater than 0.199332 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= 0.280768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172573 4.695957 2 0.281657 7.664287 3 0.283626 7.717849 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= 0.283626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172570 4.695873 2 0.281598 7.662668 3 0.283565 7.716199 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.011350389566644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4271 % Double Excitation Contribution (+/-): 0.1124 % / 0.4605 % ||T1||/||T2|| : 13.1741 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 | | 0.986869 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003703 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010028 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011190 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.010748 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006425 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003830 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004544 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008765 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003081 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003256 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003306 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010350 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013156 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.011499 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004804 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004260 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005892 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005892 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008244 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005011 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003362 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003362 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011652 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011407 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004775 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003151 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008765 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005866 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004059 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003474 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004512 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004921 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006096 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003216 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003709 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003071 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004512 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003896 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004921 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006096 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003216 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003709 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003071 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004141 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007388 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005181 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004141 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007388 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005851 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004254 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005484 | | 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003252 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003430 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005851 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004254 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005484 | | 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003252 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003430 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004481 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003099 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003533 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004075 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005208 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006919 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004242 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005528 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003446 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004227 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004099 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003064 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006201 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008556 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005208 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006919 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004242 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005528 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003446 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004227 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004099 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003064 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006201 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008556 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003314 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003314 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008246 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003059 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003221 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003221 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004805 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004243 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009568 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003240 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004575 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003261 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003748 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012169 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003975 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004352 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004634 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003689 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003314 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003314 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003221 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008246 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003059 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003221 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004805 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004243 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009568 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003240 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004575 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003261 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003748 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012169 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003975 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004352 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004634 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.003028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1821 % Double Excitation Contribution (+/-): 0.0730 % / 99.7448 % ||T1||/||T2|| : 0.0427 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 | | -0.023103 | | 3 7 | 1 1 | 63 | | 0.023103 | | 6 2 | 1 1 | 29 | | 0.015725 | | 7 3 | 1 1 | 36 | | -0.015725 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.698670 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.008535 Printed all double excitations greater than 0.199818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6490 % Double Excitation Contribution (+/-): 0.0723 % / 99.2787 % ||T1||/||T2|| : 0.0808 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 | | -0.022780 | | 3 7 | 1 1 | 63 | | -0.022780 | | 5 1 | 1 2 | 15 | | -0.066827 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696980 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.696980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.016112 Printed all double excitations greater than 0.199350 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= 0.281598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172572 4.695931 2 0.281641 7.663845 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.013274353642828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4271 % Double Excitation Contribution (+/-): 0.1124 % / 0.4605 % ||T1||/||T2|| : 13.1741 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 | | 0.986869 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003703 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010028 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011190 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.010748 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006425 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003830 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004544 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008765 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003081 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003256 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003306 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010350 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013156 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.011499 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004804 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004260 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005892 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005892 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008244 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005011 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003362 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003362 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011652 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011407 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004775 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003151 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008765 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005866 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004059 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003474 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004512 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004921 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006096 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003216 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003709 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003071 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004512 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003896 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004921 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006096 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003216 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003709 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003071 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004141 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007388 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005181 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004141 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007388 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005851 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004254 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005484 | | 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003252 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003430 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005851 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004254 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005484 | | 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003252 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003430 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004481 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003099 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003533 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004075 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005208 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006919 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004242 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005528 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003446 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004227 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004099 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003064 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006201 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008556 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005208 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006919 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004242 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005528 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003446 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004227 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004099 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003064 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006201 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008556 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003314 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003314 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008246 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003059 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003221 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003221 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004805 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004243 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009568 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003240 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004575 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003261 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003748 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012169 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003975 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004352 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004634 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003689 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003314 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003314 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003221 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008246 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003059 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003221 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004805 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004243 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009568 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003240 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004575 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003261 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003748 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012169 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003975 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004352 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004634 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.003028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1821 % Double Excitation Contribution (+/-): 0.0730 % / 99.7448 % ||T1||/||T2|| : 0.0427 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 | | -0.023103 | | 3 7 | 1 1 | 63 | | 0.023103 | | 6 2 | 1 1 | 29 | | 0.015725 | | 7 3 | 1 1 | 36 | | -0.015725 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.698670 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.008535 Printed all double excitations greater than 0.199818 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172715 4.699827 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172715 4.699823 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 -199.122200170714621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4282 % Double Excitation Contribution (+/-): 0.1122 % / 0.4595 % ||T1||/||T2|| : 13.1868 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 | | 0.986869 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003703 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010013 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011174 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.010741 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006422 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003827 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004543 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008759 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003078 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003255 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003308 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010335 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013145 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.011469 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004796 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004261 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005884 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005884 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008237 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005007 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003359 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003359 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011639 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011402 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004773 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003150 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008759 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005857 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004056 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003472 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004501 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004913 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006088 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003213 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003706 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003071 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004501 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003893 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004913 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006088 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003213 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003706 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003071 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004140 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007386 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005183 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004140 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007386 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005850 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004250 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005485 | | 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003256 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003433 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005850 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004250 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005485 | | 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003256 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003433 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004483 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003100 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003536 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004077 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005200 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006918 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004239 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005531 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003445 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004230 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004097 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003063 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006194 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008550 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005200 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006918 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004239 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005531 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003445 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004230 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004097 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003063 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006194 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008550 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003314 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003314 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008228 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003059 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003220 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003220 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004801 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004241 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009546 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003240 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004569 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003261 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003747 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012108 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003955 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004343 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004631 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003687 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003314 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003314 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003220 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008228 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003059 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003220 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004801 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004241 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009546 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003240 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004569 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003261 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003747 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012108 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003955 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004343 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004631 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.003025 ******************************************************************************* -------------------------- 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= 0.881632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1793597162 4.8806261491 2 0.5778549918 15.7242342001 3 0.8788302364 23.9141872183 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.115555784782856 @@ 6 2 -198.717060509151338 @@ 6 3 -198.416085264564344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7757 % Double Excitation Contribution : 25.2243 % ||T1||/||T2|| : 1.7218 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 | | 0.859341 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.471275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.172946 Printed all double excitations greater than 0.100448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4838 % Double Excitation Contribution : 79.5162 % ||T1||/||T2|| : 0.5075 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 | | 0.437502 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.855032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.090518 Printed all double excitations greater than 0.178344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6708 % Double Excitation Contribution : 8.3292 % ||T1||/||T2|| : 3.3175 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 | | 0.946097 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.175620 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.068688 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060624 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.057738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191490 Printed all double excitations greater than 0.057721 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= 0.878830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179378 4.881121 2 0.577945 15.726697 3 0.878830 23.914190 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.416085173586197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7841 % Double Excitation Contribution : 25.2159 % ||T1||/||T2|| : 1.7221 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 | | 0.859389 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.471183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.172956 Printed all double excitations greater than 0.100431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4799 % Double Excitation Contribution : 79.5201 % ||T1||/||T2|| : 0.5075 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 | | 0.437458 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.855056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.090509 Printed all double excitations greater than 0.178348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6729 % Double Excitation Contribution : 8.3271 % ||T1||/||T2|| : 3.3180 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 | | 0.946110 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.175589 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.068668 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060615 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.057741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191492 Printed all double excitations greater than 0.057713 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= 0.577945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181229 4.931489 2 0.586758 15.966504 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= 0.586758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181176 4.930062 2 0.586521 15.960053 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= 0.586521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181178 4.930099 2 0.586528 15.960230 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.708387822671853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6110 % Double Excitation Contribution : 24.3890 % ||T1||/||T2|| : 1.7607 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 | | 0.864172 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.462535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.173909 Printed all double excitations greater than 0.098771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0970 % Double Excitation Contribution : 79.9030 % ||T1||/||T2|| : 0.5015 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 | | 0.432588 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.856572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.089659 Printed all double excitations greater than 0.178777 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183346 4.989099 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183336 4.988815 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.111579911038064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5247 % Double Excitation Contribution : 23.4753 % ||T1||/||T2|| : 1.8055 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 | | 0.869423 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.452794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.174957 Printed all double excitations greater than 0.096903 ******************************************************************************* -------------------------- 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= 0.855411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1678280464 4.5668334527 2 0.4921041968 13.3908363701 3 0.8528403603 23.2069667125 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.127087454539861 @@ 6 2 -198.802811304186719 @@ 6 3 -198.442075140723006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5741 % Double Excitation Contribution (+/-): 0.1348 % / 5.2911 % ||T1||/||T2|| : 4.1750 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 | | 0.964798 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.212669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5938 % Double Excitation Contribution (+/-): 1.7303 % / 59.6759 % ||T1||/||T2|| : 0.7928 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 | | -0.144180 | | 5 2 | 1 1 | 15 | | 0.589479 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.743258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.124248 Printed all double excitations greater than 0.156724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3754 % Double Excitation Contribution (+/-): 0.6136 % / 2.0109 % ||T1||/||T2|| : 6.0911 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 | | 0.958103 | | 5 2 | 2 1 | 16 | | 0.213545 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.083273 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.032842 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.057667 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.043212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032401 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= 0.852840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167834 4.566998 2 0.492191 13.393195 3 0.852828 23.206637 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.442087275500768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5762 % Double Excitation Contribution (+/-): 0.1348 % / 5.2889 % ||T1||/||T2|| : 4.1758 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 | | 0.964809 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.212618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5911 % Double Excitation Contribution (+/-): 1.7304 % / 59.6785 % ||T1||/||T2|| : 0.7927 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 | | -0.144181 | | 5 2 | 1 1 | 15 | | 0.589456 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.743275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.124243 Printed all double excitations greater than 0.156728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3754 % Double Excitation Contribution (+/-): 0.6136 % / 2.0109 % ||T1||/||T2|| : 6.0911 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 | | 0.958103 | | 5 2 | 2 1 | 16 | | 0.213545 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.083273 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.032842 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.057667 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.043212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032401 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= 0.492191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169384 4.609162 2 0.503545 13.702155 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= 0.503545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169340 4.607966 2 0.503221 13.693346 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= 0.503221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169340 4.607985 2 0.503230 13.693590 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.791685304059968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8590 % Double Excitation Contribution (+/-): 0.1352 % / 5.0058 % ||T1||/||T2|| : 4.2955 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 | | 0.966301 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.206083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194791 Printed all double excitations greater than 0.045347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9511 % Double Excitation Contribution (+/-): 1.7469 % / 60.3019 % ||T1||/||T2|| : 0.7821 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 | | -0.148382 | | 5 2 | 1 1 | 15 | | 0.582490 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.746530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.123209 Printed all double excitations greater than 0.157542 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170601 4.642290 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170601 4.642298 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 -199.124314169511479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0676 % Double Excitation Contribution (+/-): 0.1356 % / 4.7968 % ||T1||/||T2|| : 4.3902 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 | | 0.967398 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.201130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044418 ******************************************************************************* -------------------------- 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= 0.881632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1793597162 4.8806261491 2 0.5778549918 15.7242342001 3 0.8788302364 23.9141872183 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.115555784782856 @@ 7 2 -198.717060509151366 @@ 7 3 -198.416085264564344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7757 % Double Excitation Contribution : 25.2243 % ||T1||/||T2|| : 1.7218 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 | | 0.859341 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.471275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.172946 Printed all double excitations greater than 0.100448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4838 % Double Excitation Contribution : 79.5162 % ||T1||/||T2|| : 0.5075 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 | | 0.437502 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.855032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.090518 Printed all double excitations greater than 0.178344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6708 % Double Excitation Contribution : 8.3292 % ||T1||/||T2|| : 3.3175 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 | | 0.946097 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.175620 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.068688 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060624 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.057738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191490 Printed all double excitations greater than 0.057721 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= 0.878830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179378 4.881121 2 0.577945 15.726697 3 0.878830 23.914190 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.416085173586197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7841 % Double Excitation Contribution : 25.2159 % ||T1||/||T2|| : 1.7221 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 | | 0.859389 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.471183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.172956 Printed all double excitations greater than 0.100431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4799 % Double Excitation Contribution : 79.5201 % ||T1||/||T2|| : 0.5075 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 | | 0.437458 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.855056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.090509 Printed all double excitations greater than 0.178348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6729 % Double Excitation Contribution : 8.3271 % ||T1||/||T2|| : 3.3180 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 | | 0.946110 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.175589 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.068668 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060615 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.057741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191492 Printed all double excitations greater than 0.057713 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= 0.577945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181229 4.931489 2 0.586758 15.966504 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= 0.586758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181176 4.930062 2 0.586521 15.960053 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= 0.586521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181178 4.930099 2 0.586528 15.960230 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.708387822671853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6110 % Double Excitation Contribution : 24.3890 % ||T1||/||T2|| : 1.7607 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 | | 0.864172 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.462535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.173909 Printed all double excitations greater than 0.098771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0970 % Double Excitation Contribution : 79.9030 % ||T1||/||T2|| : 0.5015 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 | | 0.432588 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.856572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.089659 Printed all double excitations greater than 0.178777 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183346 4.989099 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183336 4.988815 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.111579911038064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5247 % Double Excitation Contribution : 23.4753 % ||T1||/||T2|| : 1.8055 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 | | 0.869423 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.452794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.174957 Printed all double excitations greater than 0.096903 ******************************************************************************* -------------------------- 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= 0.855411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1678280464 4.5668334527 2 0.4921041968 13.3908363701 3 0.8528403603 23.2069667125 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.127087454539861 @@ 7 2 -198.802811304186719 @@ 7 3 -198.442075140723006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5741 % Double Excitation Contribution (+/-): 0.1348 % / 5.2911 % ||T1||/||T2|| : 4.1750 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 | | 0.964798 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.212669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5938 % Double Excitation Contribution (+/-): 1.7303 % / 59.6759 % ||T1||/||T2|| : 0.7928 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 | | -0.144180 | | 5 3 | 1 1 | 18 | | 0.589479 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.743258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.124248 Printed all double excitations greater than 0.156724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3754 % Double Excitation Contribution (+/-): 0.6136 % / 2.0109 % ||T1||/||T2|| : 6.0911 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 | | 0.958103 | | 5 3 | 2 1 | 19 | | 0.213545 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.083273 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.032842 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.057667 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.043212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032401 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= 0.852840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167834 4.566998 2 0.492191 13.393195 3 0.852828 23.206637 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.442087275500768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5762 % Double Excitation Contribution (+/-): 0.1348 % / 5.2889 % ||T1||/||T2|| : 4.1758 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 | | 0.964809 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.212618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5911 % Double Excitation Contribution (+/-): 1.7304 % / 59.6785 % ||T1||/||T2|| : 0.7927 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 | | -0.144181 | | 5 3 | 1 1 | 18 | | 0.589456 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.743275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.124243 Printed all double excitations greater than 0.156728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3754 % Double Excitation Contribution (+/-): 0.6136 % / 2.0109 % ||T1||/||T2|| : 6.0911 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 | | 0.958103 | | 5 3 | 2 1 | 19 | | 0.213545 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.083273 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.032842 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.057667 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.043212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032401 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= 0.492191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169384 4.609162 2 0.503545 13.702155 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= 0.503545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169340 4.607966 2 0.503221 13.693346 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= 0.503221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169340 4.607985 2 0.503230 13.693590 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.791685304059968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8590 % Double Excitation Contribution (+/-): 0.1352 % / 5.0058 % ||T1||/||T2|| : 4.2955 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 | | 0.966301 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.206083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194791 Printed all double excitations greater than 0.045347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9511 % Double Excitation Contribution (+/-): 1.7469 % / 60.3019 % ||T1||/||T2|| : 0.7821 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 | | -0.148382 | | 5 3 | 1 1 | 18 | | 0.582490 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.746530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.123209 Printed all double excitations greater than 0.157542 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170601 4.642290 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170601 4.642298 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 -199.124314169511479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0676 % Double Excitation Contribution (+/-): 0.1356 % / 4.7968 % ||T1||/||T2|| : 4.3902 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 | | 0.967398 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.201130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044418 ******************************************************************************* -------------------------- 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= 0.993938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2615877007 7.1181634287 2 0.5989720064 16.2988573961 3 0.9915124995 26.9804275731 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.033327800259570 @@ 8 2 -198.695943494613601 @@ 8 3 -198.303403001467103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0410 % Double Excitation Contribution : 99.9590 % ||T1||/||T2|| : 0.0202 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 | | -0.010781 | | 3 6 | 1 1 | 24 | | 0.010781 | | 6 3 | 1 1 | 14 | | 0.007598 | | 7 2 | 1 1 | 7 | | -0.007598 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.699517 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.699517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.004049 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0964 % Double Excitation Contribution : 99.9036 % ||T1||/||T2|| : 0.0311 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 | | -0.017431 | | 3 6 | 1 1 | 24 | | -0.017431 | | 6 3 | 1 1 | 14 | | -0.011291 | | 7 2 | 1 1 | 7 | | -0.011291 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.692941 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.006211 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7798 % Double Excitation Contribution : 7.2202 % ||T1||/||T2|| : 3.5847 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 | | 0.673615 | | 3 6 | 1 1 | 24 | | -0.673605 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.127370 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.127372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192644 Printed all double excitations greater than 0.053741 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= 0.991512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261657 7.120053 2 0.599179 16.304500 3 0.991507 26.980289 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.303408084341072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0410 % Double Excitation Contribution : 99.9590 % ||T1||/||T2|| : 0.0203 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 | | -0.010784 | | 3 6 | 1 1 | 24 | | 0.010784 | | 6 3 | 1 1 | 14 | | 0.007597 | | 7 2 | 1 1 | 7 | | -0.007597 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.699517 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.699517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.004050 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0965 % Double Excitation Contribution : 99.9035 % ||T1||/||T2|| : 0.0311 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 | | -0.017438 | | 3 6 | 1 1 | 24 | | -0.017438 | | 6 3 | 1 1 | 14 | | -0.011294 | | 7 2 | 1 1 | 7 | | -0.011294 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.692932 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.006213 Printed all double excitations greater than 0.199903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7797 % Double Excitation Contribution : 7.2203 % ||T1||/||T2|| : 3.5847 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 | | 0.673615 | | 3 6 | 1 1 | 24 | | -0.673605 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.127370 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.127372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192644 Printed all double excitations greater than 0.053741 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= 0.599179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271987 7.401153 2 0.628202 17.094259 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= 0.628202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271279 7.381889 2 0.626320 17.043033 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= 0.626320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271326 7.383145 2 0.626443 17.046385 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= 0.626443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271323 7.383063 2 0.626435 17.046165 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.668480457676480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0434 % Double Excitation Contribution : 99.9566 % ||T1||/||T2|| : 0.0208 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 | | -0.011202 | | 3 6 | 1 1 | 24 | | 0.011202 | | 6 3 | 1 1 | 14 | | 0.007772 | | 7 2 | 1 1 | 7 | | -0.007772 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.699441 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.699441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.004166 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1215 % Double Excitation Contribution : 99.8785 % ||T1||/||T2|| : 0.0349 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 | | -0.020016 | | 3 6 | 1 1 | 24 | | -0.020016 | | 6 3 | 1 1 | 14 | | -0.012416 | | 7 2 | 1 1 | 7 | | -0.012416 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.691314 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.691314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.006973 Printed all double excitations greater than 0.199878 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279459 7.604455 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279284 7.599703 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279288 7.599805 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.015627793292708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0453 % Double Excitation Contribution : 99.9547 % ||T1||/||T2|| : 0.0213 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 | | -0.011515 | | 3 6 | 1 1 | 24 | | 0.011515 | | 6 3 | 1 1 | 14 | | 0.007922 | | 7 2 | 1 1 | 7 | | -0.007922 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.699391 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.699391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.004258 Printed all double excitations greater than 0.199955 ******************************************************************************* -------------------------- 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= 0.967837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2648379746 7.2066078808 2 0.5092840888 13.8583250133 3 0.9656398912 26.2763980887 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.030077526351135 @@ 8 2 -198.785631412139878 @@ 8 3 -198.329275609746020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1660 % Double Excitation Contribution (+/-): 0.0745 % / 99.7595 % ||T1||/||T2|| : 0.0408 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 | | -0.021743 | | 3 6 | 1 1 | 24 | | -0.021743 | | 6 3 | 1 1 | 14 | | 0.015120 | | 7 2 | 1 1 | 7 | | 0.015120 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.698823 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.698823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.008148 Printed all double excitations greater than 0.199834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2671 % Double Excitation Contribution (+/-): 0.0928 % / 99.6401 % ||T1||/||T2|| : 0.0517 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 | | 0.027884 | | 3 6 | 1 1 | 24 | | -0.027884 | | 6 3 | 1 1 | 14 | | 0.019363 | | 7 2 | 1 1 | 7 | | -0.019363 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.692502 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.692501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.010336 Printed all double excitations greater than 0.199733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2920 % Double Excitation Contribution (+/-): 0.5342 % / 2.1738 % ||T1||/||T2|| : 5.9940 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 | | 0.681765 | | 3 6 | 1 1 | 24 | | 0.681817 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.061968 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.061961 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.040709 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.045302 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.040705 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.045314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197273 Printed all double excitations greater than 0.032912 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= 0.965640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264900 7.208285 2 0.509477 13.863586 3 0.965631 26.276166 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.329284126588220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1660 % Double Excitation Contribution (+/-): 0.0745 % / 99.7595 % ||T1||/||T2|| : 0.0408 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 | | -0.021749 | | 3 6 | 1 1 | 24 | | -0.021749 | | 6 3 | 1 1 | 14 | | 0.015119 | | 7 2 | 1 1 | 7 | | 0.015119 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.698823 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.698823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.008149 Printed all double excitations greater than 0.199834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2673 % Double Excitation Contribution (+/-): 0.0928 % / 99.6399 % ||T1||/||T2|| : 0.0518 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 | | 0.027898 | | 3 6 | 1 1 | 24 | | -0.027898 | | 6 3 | 1 1 | 14 | | 0.019372 | | 7 2 | 1 1 | 7 | | -0.019372 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.692492 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.692492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.010340 Printed all double excitations greater than 0.199733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2920 % Double Excitation Contribution (+/-): 0.5342 % / 2.1738 % ||T1||/||T2|| : 5.9940 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 | | 0.681765 | | 3 6 | 1 1 | 24 | | 0.681817 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.061968 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.061961 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.040709 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.045302 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.040705 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.045314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197273 Printed all double excitations greater than 0.032912 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= 0.509477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276556 7.525467 2 0.543499 14.789347 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= 0.543499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275758 7.503761 2 0.541318 14.730011 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= 0.541318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275809 7.505156 2 0.541459 14.733845 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= 0.541459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275806 7.505066 2 0.541450 14.733597 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.753465767845626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1768 % Double Excitation Contribution (+/-): 0.0734 % / 99.7498 % ||T1||/||T2|| : 0.0421 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 | | -0.022672 | | 3 6 | 1 1 | 24 | | -0.022672 | | 6 3 | 1 1 | 14 | | 0.015515 | | 7 2 | 1 1 | 7 | | 0.015515 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.698716 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.698716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.008409 Printed all double excitations greater than 0.199823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3429 % Double Excitation Contribution (+/-): 0.0928 % / 99.5644 % ||T1||/||T2|| : 0.0587 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 | | 0.032522 | | 3 6 | 1 1 | 24 | | -0.032522 | | 6 3 | 1 1 | 14 | | 0.021569 | | 7 2 | 1 1 | 7 | | -0.021569 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690470 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.011711 Printed all double excitations greater than 0.199657 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281765 7.667218 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281638 7.663763 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281641 7.663837 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.013274681632510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1823 % Double Excitation Contribution (+/-): 0.0730 % / 99.7447 % ||T1||/||T2|| : 0.0427 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 | | -0.023116 | | 3 6 | 1 1 | 24 | | -0.023116 | | 6 3 | 1 1 | 14 | | 0.015731 | | 7 2 | 1 1 | 7 | | 0.015731 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.698669 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.698669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.008539 Printed all double excitations greater than 0.199818 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7292953707 Total MP2 energy: -199.2694174053 Total CC2 energy: -199.2796918305 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9409329 | 25.60409 | 206510.903 | 88.28 | | ^1Ag | 2 | 1.0632680 | 28.93299 | 233360.346 | 95.22 | | ^1Ag | 3 | 1.0834558 | 29.48233 | 237791.067 | 90.28 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8604301 | 23.41349 | 188842.576 | 98.56 | | ^3Ag | 2 | 0.9903617 | 26.94911 | 217359.257 | 98.80 | | ^3Ag | 3 | 1.0359814 | 28.19049 | 227371.636 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1278743 | 3.47964 | 28065.154 | 94.55 | | ^1B3u | 2 | 0.9346740 | 25.43377 | 205137.223 | 90.64 | | ^1B3u | 3 | 0.9542881 | 25.96750 | 209442.034 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0857201 | 2.33256 | 18813.394 | 98.57 | | ^3B3u | 2 | 0.9096576 | 24.75304 | 199646.775 | 98.58 | | ^3B3u | 3 | 0.9335700 | 25.40373 | 204894.934 | 95.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1278743 | 3.47964 | 28065.154 | 94.55 | | ^1B2u | 2 | 0.9346740 | 25.43377 | 205137.223 | 90.64 | | ^1B2u | 3 | 0.9542881 | 25.96750 | 209442.034 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0857201 | 2.33256 | 18813.394 | 98.57 | | ^3B2u | 2 | 0.9096576 | 24.75304 | 199646.775 | 98.58 | | ^3B2u | 3 | 0.9335700 | 25.40373 | 204894.934 | 95.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0614455 | 28.88340 | 232960.368 | 92.99 | | ^1B1g | 2 | 1.0630221 | 28.92630 | 233306.390 | 92.26 | | ^1B1g | 3 | 1.1210039 | 30.50407 | 246031.926 | 93.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0359807 | 28.19047 | 227371.476 | 97.99 | | ^3B1g | 2 | 1.0613977 | 28.88210 | 232949.877 | 96.93 | | ^3B1g | 3 | 1.1065909 | 30.11187 | 242868.629 | 96.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5156656 | 14.03197 | 113175.507 | 96.81 | | ^1B1u | 2 | 0.9761044 | 26.56115 | 214230.147 | 93.87 | | ^1B1u | 3 | 1.0291138 | 28.00361 | 225864.364 | 91.38 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1803354 | 4.90718 | 39579.044 | 99.54 | | ^3B1u | 2 | 0.9171846 | 24.95786 | 201298.761 | 98.30 | | ^3B1u | 3 | 0.9534401 | 25.94442 | 209255.903 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2194528 | 5.97161 | 48164.319 | 93.07 | | ^1B2g | 2 | 0.8593418 | 23.38388 | 188603.732 | 93.38 | | ^1B2g | 3 | 1.0234731 | 27.85012 | 224626.384 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1878661 | 5.11210 | 41231.850 | 98.35 | | ^3B2g | 2 | 0.8389152 | 22.82804 | 184120.607 | 97.61 | | ^3B2g | 3 | 1.0095447 | 27.47111 | 221569.446 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2194528 | 5.97161 | 48164.319 | 93.07 | | ^1B3g | 2 | 0.8593418 | 23.38388 | 188603.732 | 93.38 | | ^1B3g | 3 | 1.0234731 | 27.85012 | 224626.384 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1878661 | 5.11210 | 41231.850 | 98.35 | | ^3B3g | 2 | 0.8389152 | 22.82804 | 184120.607 | 97.61 | | ^3B3g | 3 | 1.0095447 | 27.47111 | 221569.446 | 96.62 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9749202 | 26.52893 | 213970.239 | 94.09 | | ^1Au | 2 | 0.9761041 | 26.56115 | 214230.096 | 93.87 | | ^1Au | 3 | 1.2071233 | 32.84750 | 264932.937 | 92.45 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9534401 | 25.94443 | 209255.916 | 97.81 | | ^3Au | 2 | 0.9753864 | 26.54161 | 214072.568 | 97.46 | | ^3Au | 3 | 1.1905783 | 32.39728 | 261301.725 | 96.52 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3387589145 2 ^1Ag -198.2164238500 3 ^1Ag -198.1962360010 1 ^3Ag -198.4192617361 2 ^3Ag -198.2893301747 3 ^3Ag -198.2437104190 1 ^1B3u -199.1518175799 2 ^1B3u -198.3450178629 3 ^1B3u -198.3254036991 1 ^3B3u -199.1939716974 2 ^3B3u -198.3700341820 3 ^3B3u -198.3461218094 1 ^1B2u -199.1518175799 2 ^1B2u -198.3450178629 3 ^1B2u -198.3254036991 1 ^3B2u -199.1939716974 2 ^3B2u -198.3700341820 3 ^3B2u -198.3461218094 1 ^1B1g -198.2182462817 2 ^1B1g -198.2166696915 3 ^1B1g -198.1586878809 1 ^3B1g -198.2437111485 2 ^3B1g -198.2182940838 3 ^3B1g -198.1731009257 1 ^1B1u -198.7640262757 2 ^1B1u -198.3035874487 3 ^1B1u -198.2505780585 1 ^3B1u -199.0993564357 2 ^3B1u -198.3625071809 3 ^3B1u -198.3262517739 1 ^1B2g -199.0602390455 2 ^1B2g -198.4203499918 3 ^1B2g -198.2562187069 1 ^3B2g -199.0918256966 2 ^3B2g -198.4407766124 3 ^3B2g -198.2701471417 1 ^1B3g -199.0602390455 2 ^1B3g -198.4203499918 3 ^1B3g -198.2562187069 1 ^3B3g -199.0918256966 2 ^3B3g -198.4407766124 3 ^3B3g -198.2701471417 1 ^1Au -198.3047716781 2 ^1Au -198.3035876825 3 ^1Au -198.0725685388 1 ^3Au -198.3262517134 2 ^3Au -198.3043054329 3 ^3Au -198.0891135598 Total SCF energy: -198.7292953707 Total RSTAR energy: -199.2796918305 Total CCSD energy: -199.2728302390 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3930522 | 10.69549 | 86264.975 | 0.23 | | ^1Ag | 2 | 0.7769399 | 21.14161 | 170518.595 | 33.83 | | ^1Ag | 3 | 0.9385614 | 25.53955 | 205990.404 | 12.57 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8482347 | 23.08164 | 186166.006 | 97.83 | | ^3Ag | 2 | 0.9860939 | 26.83298 | 216422.603 | 98.74 | | ^3Ag | 3 | 1.0381988 | 28.25083 | 227858.307 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1211000 | 3.29530 | 26578.376 | 91.04 | | ^1B3u | 2 | 0.7889443 | 21.46827 | 173153.253 | 8.04 | | ^1B3u | 3 | 0.9525314 | 25.91970 | 209056.468 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0819460 | 2.22986 | 17985.074 | 98.10 | | ^3B3u | 2 | 0.7270694 | 19.78456 | 159573.285 | 17.44 | | ^3B3u | 3 | 0.9094146 | 24.74643 | 199593.433 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1211000 | 3.29530 | 26578.376 | 91.04 | | ^1B2u | 2 | 0.7889443 | 21.46827 | 173153.253 | 8.04 | | ^1B2u | 3 | 0.9525314 | 25.91970 | 209056.468 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0819460 | 2.22986 | 17985.074 | 98.10 | | ^3B2u | 2 | 0.7270694 | 19.78456 | 159573.285 | 17.44 | | ^3B2u | 3 | 0.9094146 | 24.74643 | 199593.433 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3883751 | 10.56822 | 85238.481 | 0.06 | | ^1B1g | 2 | 0.8886466 | 24.18131 | 195035.393 | 0.79 | | ^1B1g | 3 | 1.0747113 | 29.24438 | 235871.872 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3805966 | 10.35656 | 83531.308 | 0.24 | | ^3B1g | 2 | 0.8083143 | 21.99535 | 177404.485 | 1.81 | | ^3B1g | 3 | 1.0394683 | 28.28537 | 228136.916 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5131585 | 13.96375 | 112625.265 | 94.35 | | ^1B1u | 2 | 0.8643032 | 23.51889 | 189692.634 | 1.19 | | ^1B1u | 3 | 0.8911947 | 24.25064 | 195594.635 | 11.25 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1644917 | 4.47605 | 36101.760 | 99.49 | | ^3B1u | 2 | 0.4101908 | 11.16186 | 90026.473 | 0.29 | | ^3B1u | 3 | 0.4118198 | 11.20619 | 90384.005 | 0.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1985808 | 5.40366 | 43583.451 | 85.14 | | ^1B2g | 2 | 0.7121376 | 19.37825 | 156296.128 | 14.17 | | ^1B2g | 3 | 0.8816318 | 23.99042 | 193495.815 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1782607 | 4.85072 | 39123.694 | 97.12 | | ^3B2g | 2 | 0.6358065 | 17.30117 | 139543.386 | 28.43 | | ^3B2g | 3 | 0.8554110 | 23.27692 | 187741.016 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1985808 | 5.40366 | 43583.451 | 85.14 | | ^1B3g | 2 | 0.7121376 | 19.37825 | 156296.128 | 14.17 | | ^1B3g | 3 | 0.8816318 | 23.99042 | 193495.815 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1782607 | 4.85072 | 39123.694 | 97.12 | | ^3B3g | 2 | 0.6358065 | 17.30117 | 139543.386 | 28.43 | | ^3B3g | 3 | 0.8554110 | 23.27692 | 187741.016 | 98.18 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4079827 | 11.10178 | 89541.863 | 0.07 | | ^1Au | 2 | 0.8643032 | 23.51889 | 189692.633 | 1.19 | | ^1Au | 3 | 0.9939383 | 27.04644 | 218144.235 | 95.11 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4101910 | 11.16186 | 90026.511 | 0.29 | | ^3Au | 2 | 0.7786906 | 21.18925 | 170902.836 | 2.07 | | ^3Au | 3 | 0.9678371 | 26.33619 | 212415.696 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8797780880 2 ^1Ag -198.4958903454 3 ^1Ag -198.3342688888 1 ^3Ag -198.4245954931 2 ^3Ag -198.2867362953 3 ^3Ag -198.2346313907 1 ^1B3u -199.1517302462 2 ^1B3u -198.4838859626 3 ^1B3u -198.3202988773 1 ^3B3u -199.1908842113 2 ^3B3u -198.5457608481 3 ^3B3u -198.3634156376 1 ^1B2u -199.1517302462 2 ^1B2u -198.4838859626 3 ^1B2u -198.3202988773 1 ^3B2u -199.1908842113 2 ^3B2u -198.5457608481 3 ^3B2u -198.3634156376 1 ^1B1g -198.8844551415 2 ^1B1g -198.3841835924 3 ^1B1g -198.1981189028 1 ^3B1g -198.8922335944 2 ^3B1g -198.4645159206 3 ^3B1g -198.2333619551 1 ^1B1u -198.7596717677 2 ^1B1u -198.4085269951 3 ^1B1u -198.3816355020 1 ^3B1u -199.1083385163 2 ^3B1u -198.8626394413 3 ^3B1u -198.8610104066 1 ^1B2g -199.0742494230 2 ^1B2g -198.5606926753 3 ^1B2g -198.3911984272 1 ^3B2g -199.0945695694 2 ^3B2g -198.6370237838 3 ^3B2g -198.4174192199 1 ^1B3g -199.0742494230 2 ^1B3g -198.5606926753 3 ^1B3g -198.3911984272 1 ^3B3g -199.0945695694 2 ^3B3g -198.6370237838 3 ^3B3g -198.4174192199 1 ^1Au -198.8648474896 2 ^1Au -198.4085270013 3 ^1Au -198.2788919606 1 ^3Au -198.8626392695 2 ^3Au -198.4941396135 3 ^3Au -198.3049931039 Total SCF energy: -198.7292953707 Total RSTAR energy: -199.2728302390 Total CC3 energy: -199.2949155010 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2547243 | 6.93140 | 55905.532 | 0.08 | | ^1Ag | 2 | 0.2624344 | 7.14120 | 57597.701 | 0.15 | | ^1Ag | 3 | 0.7618367 | 20.73063 | 167203.837 | 4.22 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8447482 | 22.98677 | 185400.793 | 97.07 | | ^3Ag | 2 | 0.9835042 | 26.76251 | 215854.223 | 97.93 | | ^3Ag | 3 | 1.0282867 | 27.98110 | 225682.845 | 78.54 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1167836 | 3.17784 | 25631.044 | 87.44 | | ^1B3u | 2 | 0.6535285 | 17.78341 | 143432.924 | 9.54 | | ^1B3u | 3 | 0.9484972 | 25.80992 | 208171.073 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0816755 | 2.22250 | 17925.707 | 97.42 | | ^3B3u | 2 | 0.5890126 | 16.02785 | 129273.323 | 19.17 | | ^3B3u | 3 | 0.9039919 | 24.59887 | 198403.283 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1167836 | 3.17784 | 25631.044 | 87.44 | | ^1B2u | 2 | 0.6535285 | 17.78341 | 143432.924 | 9.54 | | ^1B2u | 3 | 0.9484972 | 25.80992 | 208171.073 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0816755 | 2.22250 | 17925.707 | 97.42 | | ^3B2u | 2 | 0.5890126 | 16.02785 | 129273.323 | 19.17 | | ^3B2u | 3 | 0.9039919 | 24.59887 | 198403.283 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2547247 | 6.93141 | 55905.618 | 0.04 | | ^1B1g | 2 | 0.6556742 | 17.84180 | 143903.847 | 0.12 | | ^1B1g | 3 | 1.0394711 | 28.28545 | 228137.541 | 0.50 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2431724 | 6.61706 | 53370.175 | 0.15 | | ^3B1g | 2 | 0.5795685 | 15.77086 | 127200.582 | 0.37 | | ^3B1g | 3 | 1.0279577 | 27.97215 | 225610.639 | 0.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4951443 | 13.47356 | 108671.603 | 91.81 | | ^1B1u | 2 | 0.6264366 | 17.04621 | 137486.941 | 0.12 | | ^1B1u | 3 | 0.6897439 | 18.76889 | 151381.287 | 5.74 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1727153 | 4.69982 | 37906.633 | 99.43 | | ^3B1u | 2 | 0.2816411 | 7.66385 | 61813.086 | 0.18 | | ^3B1u | 3 | 0.2835651 | 7.71620 | 62235.348 | 0.65 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1833356 | 4.98882 | 40237.511 | 76.52 | | ^1B2g | 2 | 0.5865277 | 15.96023 | 128727.945 | 20.10 | | ^1B2g | 3 | 0.8788303 | 23.91419 | 192880.960 | 91.67 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1706013 | 4.64230 | 37442.664 | 95.07 | | ^3B2g | 2 | 0.5032302 | 13.69359 | 110446.261 | 37.95 | | ^3B2g | 3 | 0.8528282 | 23.20664 | 187174.159 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1833356 | 4.98882 | 40237.511 | 76.52 | | ^1B3g | 2 | 0.5865277 | 15.96023 | 128727.945 | 20.10 | | ^1B3g | 3 | 0.8788303 | 23.91419 | 192880.960 | 91.67 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1706013 | 4.64230 | 37442.664 | 95.07 | | ^3B3g | 2 | 0.5032302 | 13.69359 | 110446.261 | 37.95 | | ^3B3g | 3 | 0.8528282 | 23.20664 | 187174.159 | 97.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2792877 | 7.59981 | 61296.566 | 0.05 | | ^1Au | 2 | 0.6264350 | 17.04616 | 137486.599 | 0.12 | | ^1Au | 3 | 0.9915074 | 26.98029 | 217610.723 | 92.78 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2816408 | 7.66384 | 61813.014 | 0.18 | | ^3Au | 2 | 0.5414497 | 14.73360 | 118834.479 | 0.34 | | ^3Au | 3 | 0.9656314 | 26.27617 | 211931.588 | 97.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0401911528 2 ^1Ag -199.0324810620 3 ^1Ag -198.5330787593 1 ^3Ag -198.4501673223 2 ^3Ag -198.3114112859 3 ^3Ag -198.2666287902 1 ^1B3u -199.1781318691 2 ^1B3u -198.6413870066 3 ^1B3u -198.3464182938 1 ^3B3u -199.2132399712 2 ^3B3u -198.7059028973 3 ^3B3u -198.3909236192 1 ^1B2u -199.1781318691 2 ^1B2u -198.6413870066 3 ^1B2u -198.3464182938 1 ^3B2u -199.2132399712 2 ^3B2u -198.7059028973 3 ^3B2u -198.3909236192 1 ^1B1g -199.0401907618 2 ^1B1g -198.6392413260 3 ^1B1g -198.2554443707 1 ^3B1g -199.0517430891 2 ^3B1g -198.7153470000 3 ^3B1g -198.2669577834 1 ^1B1u -198.7997712389 2 ^1B1u -198.6684789001 3 ^1B1u -198.6051716016 1 ^3B1u -199.1222001707 2 ^3B1u -199.0132743536 3 ^3B1u -199.0113503896 1 ^1B2g -199.1115799110 2 ^1B2g -198.7083878227 3 ^1B2g -198.4160851736 1 ^3B2g -199.1243141695 2 ^3B2g -198.7916853041 3 ^3B2g -198.4420872755 1 ^1B3g -199.1115799110 2 ^1B3g -198.7083878227 3 ^1B3g -198.4160851736 1 ^3B3g -199.1243141695 2 ^3B3g -198.7916853041 3 ^3B3g -198.4420872755 1 ^1Au -199.0156277933 2 ^1Au -198.6684804577 3 ^1Au -198.3034080843 1 ^3Au -199.0132746816 2 ^3Au -198.7534657678 3 ^3Au -198.3292841266 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 10018.163 2495.088 Date and time (Linux) : Wed Oct 9 12:42:31 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 46 minutes 59 seconds Total wall time used in DALTON: 41 minutes 35 seconds Date and time (Linux) : Wed Oct 9 12:42:31 2019 Host name : nazare079.cluster