************************************************************************ *************** 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 10:09:58 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 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 2.700 ******************************************************************* *********** 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 1.35000000 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 1.3500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 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: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.391745 0.000000 1.000000 0.000000 IC 19.391745 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26061.55 MHz ( 0.869320 cm-1) @ Nuclear repulsion energy : 30.000000000000 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 0.35 seconds Total CPU time used in HERMIT: 0.37 seconds Total wall time used in HERMIT: 0.10 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 -26.385499 -1.779386 -0.793208 Huckel EHT eigenvalues for symmetry : 2 -0.798092 Huckel EHT eigenvalues for symmetry : 3 -0.798092 Huckel EHT eigenvalues for symmetry : 5 -26.385199 -1.458405 -0.568703 Huckel EHT eigenvalues for symmetry : 6 -0.661908 Huckel EHT eigenvalues for symmetry : 7 -0.661908 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:09:58 2019 Host name : nazare020.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 -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 -198.632368423 1.88D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001883 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.744544525 4.01D-01 -1.12D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000359 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.749893967 8.39D-02 -5.35D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001964 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.750419099 2.81D-02 -5.25D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001239 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.750458973 6.20D-03 -3.99D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001473 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.750460888 5.83D-04 -1.91D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001424 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.750460909 6.38D-05 -2.12D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001426 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.750460909 5.31D-06 -3.14D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001426 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.750460909 4.11D-07 -2.27D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.750460909293 4.11D-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 -26.43046850 -1.75633976 -0.74374952 0.68309140 0.95573691 2.09563709 2.33322636 3.21206847 3.85322065 6.85346385 7.16437802 8.70592540 8.86158355 9.55538289 13.31879299 21.99676393 2 B3u -0.80595759 0.81036003 1.88100002 3.75919789 6.91293073 7.31912429 8.68374306 8.86391384 3 B2u -0.80595759 0.81036003 1.88100002 3.75919789 6.91293073 7.31912429 8.68374306 8.86391384 4 B1g 2.09563709 7.16437802 8.70592540 5 B1u -26.43023677 -1.50158023 0.08076401 0.77287310 1.21568242 2.31648679 3.20421284 3.43191783 5.19631305 7.41662942 8.21010908 8.84969027 9.15190996 11.23736068 14.49278348 22.31559199 6 B2g -0.66813678 0.94154761 2.79519842 4.02060614 7.34297093 7.71556182 9.00915823 9.38490970 7 B3g -0.66813678 0.94154761 2.79519842 4.02060614 7.34297093 7.71556182 9.00915823 9.38490970 8 Au 2.31648679 7.41662942 8.84969027 E(LUMO) : 0.08076401 au (symmetry 5) - E(HOMO) : -0.66813678 au (symmetry 6) ------------------------------------------ gap : 0.74890079 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.156 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.750460909293 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -228.750460909293 @ Final gradient norm: 0.000000411218 Date and time (Linux) : Wed Oct 9 10:09:58 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0028 0.0039 0.0356 0.0024 -0.0000 0.0649 2 F :s -0.0119 0.6625 0.1659 -0.2118 0.0392 -0.0000 0.4432 3 F :s 0.0039 0.0028 -0.0063 -0.5126 0.1158 0.0000 0.0076 4 F :s 0.0013 -0.0342 0.0831 2.0642 -0.2229 0.0000 -0.2436 5 F :pz -0.0018 -0.0780 0.6217 -0.0576 -0.0852 0.0000 -0.3354 6 F :pz 0.0006 -0.0180 0.0357 -0.1320 -1.0619 -0.0000 -0.1615 7 F :pz 0.0006 0.0141 -0.0067 0.2117 0.9917 -0.0000 0.3739 8 F :dxx 0.0009 -0.0001 0.0007 -0.0511 0.0083 0.0052 0.0020 9 F :dyy 0.0009 -0.0001 0.0007 -0.0511 0.0083 -0.0052 0.0020 10 F :dzz 0.0008 0.0018 -0.0042 -0.0533 0.0164 0.0000 -0.0166 11 F :dxx 0.0016 0.0003 -0.0012 -0.3614 0.0648 -0.3483 0.1654 12 F :dyy 0.0016 0.0003 -0.0012 -0.3614 0.0648 0.3483 0.1654 13 F :dzz 0.0015 0.0100 -0.0246 -0.3780 0.1440 -0.0000 -0.3650 14 F :fxxz 0.0001 0.0016 -0.0031 0.0126 0.0681 0.0061 0.0164 15 F :fyyz 0.0001 0.0016 -0.0031 0.0126 0.0681 -0.0061 0.0164 16 F :fzzz 0.0001 -0.0002 0.0002 0.0097 0.0705 0.0000 0.0106 Orbital 8 9 10 11 12 13 1 F :s -0.6461 0.0762 0.2274 0.0000 -0.0000 0.0584 2 F :s -2.9667 0.2700 0.7722 0.0000 -0.0000 0.2234 3 F :s 0.9786 -0.0577 -0.2955 -0.0000 0.0000 -0.1023 4 F :s -0.7273 0.0337 -0.0398 -0.0000 0.0000 0.0050 5 F :pz 0.0590 2.4586 -0.2136 -0.0000 0.0000 -0.1292 6 F :pz -0.1032 -3.9804 0.9865 0.0000 -0.0000 2.7077 7 F :pz 0.0691 -0.0967 -0.1447 -0.0000 0.0000 -0.4072 8 F :dxx 0.1382 -0.0131 -0.0724 -0.0176 0.4073 0.1491 9 F :dyy 0.1382 -0.0131 -0.0724 0.0176 -0.4073 0.1491 10 F :dzz 0.1396 -0.0064 -0.0280 0.0000 0.0000 -0.3547 11 F :dxx 0.8452 0.0309 -0.1166 -0.0055 -0.1948 -0.1612 12 F :dyy 0.8452 0.0309 -0.1166 0.0055 0.1948 -0.1612 13 F :dzz 0.6641 -0.1590 -0.1387 -0.0000 0.0000 0.1507 14 F :fxxz -0.0005 0.2773 0.1477 -0.3510 -0.0196 -0.4331 15 F :fyyz -0.0005 0.2773 0.1477 0.3510 0.0196 -0.4331 16 F :fzzz 0.0056 0.2791 -0.2950 -0.0000 0.0000 -0.4120 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6815 -0.2513 0.1996 -2.4269 -0.2136 -0.0000 0.0543 2 F :px 0.0024 -0.8662 -0.2661 4.0132 0.2270 0.0000 -0.1523 3 F :px -0.0154 0.8939 0.0414 0.2288 0.0311 -0.0000 -0.0204 4 F :dxz -0.0025 -0.0022 -0.0069 0.0073 -0.0555 0.0000 0.8085 5 F :dxz -0.0138 0.0165 0.6406 0.0740 -0.0432 -0.0000 -0.3609 6 F :fxxx -0.0009 0.0620 0.0217 -0.2946 0.1080 -0.1443 0.0276 7 F :fxyy -0.0009 0.0620 0.0217 -0.2946 0.1080 0.4328 0.0276 8 F :fxzz 0.0028 0.0586 0.0073 -0.2726 -0.4345 -0.0000 -0.0306 Orbital 8 1 F :px 0.0560 2 F :px 3.2126 3 F :px -0.4239 5 F :dxz 0.0206 6 F :fxxx -0.5313 7 F :fxyy -0.5313 8 F :fxzz -0.5815 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6815 -0.2513 0.1996 -2.4269 -0.2136 -0.0000 0.0543 2 F :py 0.0024 -0.8662 -0.2661 4.0132 0.2270 0.0000 -0.1523 3 F :py -0.0154 0.8939 0.0414 0.2288 0.0311 -0.0000 -0.0204 4 F :dyz -0.0025 -0.0022 -0.0069 0.0073 -0.0555 0.0000 0.8085 5 F :dyz -0.0138 0.0165 0.6406 0.0740 -0.0432 -0.0000 -0.3609 6 F :fxxy -0.0009 0.0620 0.0217 -0.2946 0.1080 0.4328 0.0276 7 F :fyyy -0.0009 0.0620 0.0217 -0.2946 0.1080 -0.1443 0.0276 8 F :fyzz 0.0028 0.0586 0.0073 -0.2726 -0.4345 -0.0000 -0.0306 Orbital 8 1 F :py 0.0560 2 F :py 3.2126 3 F :py -0.4239 5 F :dyz 0.0206 6 F :fxxy -0.5313 7 F :fyyy -0.5313 8 F :fyzz -0.5815 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0104 0.0353 0.8147 2 F :dxy 0.6966 0.0110 -0.3896 3 F :fxyz -0.0121 0.7019 -0.0392 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0007 0.0024 0.0520 -0.0937 0.0000 -0.1673 2 F :s -0.0121 0.7207 -0.2112 -0.0068 -0.5410 0.0000 -0.6036 3 F :s 0.0040 0.0043 -0.0094 -0.2765 -0.6592 -0.0000 -0.2057 4 F :s 0.0002 0.0151 -0.2223 0.6654 4.8175 -0.0000 2.8408 5 F :pz -0.0018 0.0911 0.7314 -0.2867 0.0480 0.0000 -0.9949 6 F :pz 0.0011 -0.0076 -0.0550 -0.6140 0.5057 0.0000 1.4680 7 F :pz 0.0010 -0.0161 0.3115 1.0978 -2.0428 0.0000 -1.2438 8 F :dxx 0.0009 0.0013 -0.0029 -0.0336 -0.0452 -0.0010 -0.0016 9 F :dyy 0.0009 0.0013 -0.0029 -0.0336 -0.0452 0.0010 -0.0016 10 F :dzz 0.0009 -0.0006 0.0013 -0.0254 -0.0583 0.0000 0.0012 11 F :dxx 0.0018 0.0026 -0.0057 -0.1714 -0.5110 0.3621 -0.4466 12 F :dyy 0.0018 0.0026 -0.0057 -0.1714 -0.5110 -0.3621 -0.4466 13 F :dzz 0.0015 -0.0014 0.0025 -0.2311 -0.5022 -0.0000 0.3602 14 F :fxxz 0.0000 0.0001 0.0047 0.0401 -0.0335 0.0029 -0.1089 15 F :fyyz 0.0000 0.0001 0.0047 0.0401 -0.0335 -0.0029 -0.1089 16 F :fzzz 0.0000 0.0007 0.0053 0.0422 -0.0314 -0.0000 -0.0987 Orbital 8 9 10 11 12 1 F :s -0.5930 -0.1499 0.0000 0.0069 -0.0000 2 F :s -2.7410 -0.7629 0.0000 -0.0938 -0.0000 3 F :s 1.1047 0.2103 -0.0000 0.0642 -0.0000 4 F :s -2.2608 -0.2416 -0.0000 -0.5567 0.0000 5 F :pz -0.5954 2.4015 -0.0000 0.4688 0.0000 6 F :pz 0.8535 -4.1214 0.0000 0.3757 -0.0000 7 F :pz 0.7059 -0.4100 0.0000 -0.0137 -0.0000 8 F :dxx 0.1457 0.0119 0.0319 -0.1134 0.4106 9 F :dyy 0.1457 0.0119 -0.0319 -0.1134 -0.4106 10 F :dzz 0.1307 0.0336 0.0000 0.2560 -0.0000 11 F :dxx 0.9549 0.1181 -0.0050 0.1569 -0.2156 12 F :dyy 0.9549 0.1181 0.0050 0.1569 0.2156 13 F :dzz 0.8160 0.6364 -0.0000 0.0296 -0.0000 14 F :fxxz -0.0625 0.2023 -0.3543 0.0651 0.0324 15 F :fyyz -0.0625 0.2023 0.3543 0.0651 -0.0324 16 F :fzzz -0.0651 0.3089 -0.0000 -0.2785 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7453 -0.1821 -0.1408 -2.5152 -0.0000 -0.1777 -0.1110 2 F :px -0.0066 -0.9195 0.3480 4.1808 0.0000 -0.2844 3.2937 3 F :px 0.0109 1.2596 -0.3113 0.0512 -0.0000 0.1226 -0.5366 4 F :dxz -0.0001 0.0066 0.0085 0.0010 0.0000 -0.2522 -0.3480 5 F :dxz 0.0017 0.0104 0.8254 -0.0444 -0.0000 0.0396 0.1990 6 F :fxxx 0.0004 0.0634 -0.0282 -0.2907 -0.1444 -0.0306 -0.5275 7 F :fxyy 0.0004 0.0634 -0.0282 -0.2907 0.4332 -0.0306 -0.5275 8 F :fxzz 0.0013 0.0646 -0.0062 -0.3152 -0.0000 0.4961 -0.5002 Orbital 8 1 F :px 0.1434 2 F :px -1.5533 3 F :px 0.0614 4 F :dxz -0.7324 5 F :dxz 0.5514 6 F :fxxx 0.2841 7 F :fxyy 0.2841 8 F :fxzz 0.0379 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7453 -0.1821 -0.1408 -2.5152 -0.0000 -0.1777 -0.1110 2 F :py -0.0066 -0.9195 0.3480 4.1808 0.0000 -0.2844 3.2937 3 F :py 0.0109 1.2596 -0.3113 0.0512 -0.0000 0.1226 -0.5366 4 F :dyz -0.0001 0.0066 0.0085 0.0010 0.0000 -0.2522 -0.3480 5 F :dyz 0.0017 0.0104 0.8254 -0.0444 -0.0000 0.0396 0.1990 6 F :fxxy 0.0004 0.0634 -0.0282 -0.2907 0.4332 -0.0306 -0.5275 7 F :fyyy 0.0004 0.0634 -0.0282 -0.2907 -0.1444 -0.0306 -0.5275 8 F :fyzz 0.0013 0.0646 -0.0062 -0.3152 -0.0000 0.4961 -0.5002 Orbital 8 1 F :py 0.1434 2 F :py -1.5533 3 F :py 0.0614 4 F :dyz -0.7324 5 F :dyz 0.5514 6 F :fxxy 0.2841 7 F :fyyy 0.2841 8 F :fyzz 0.0379 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0019 -0.0638 -0.8213 2 F :dxy 0.7241 0.0100 0.4312 3 F :fxyz 0.0058 0.7087 -0.0647 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:09:58 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -199.3099553483511670 Iter. 1: Coupled cluster CC2 energy : -199.3099358395935781 Iter. 2: Coupled cluster CC2 energy : -199.3169264047276670 Iter. 3: Coupled cluster CC2 energy : -199.3181846697192441 Iter. 4: Coupled cluster CC2 energy : -199.3181234734208545 Iter. 5: Coupled cluster CC2 energy : -199.3181140888893310 Iter. 6: Coupled cluster CC2 energy : -199.3181231883816338 Iter. 7: Coupled cluster CC2 energy : -199.3181229631904330 Iter. 8: Coupled cluster CC2 energy : -199.3181228678991772 Iter. 9: Coupled cluster CC2 energy : -199.3181228696367384 CC2 energy converged to within 0.10D-07 is -199.318122869637 Final 2-norm of the CC vector function: 8.86068063D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7504609093 Total MP2 energy: -199.3099553484 Total CC2 energy: -199.3181228696 +--------------------------------------------+ ! 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: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 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 0.9756502727 26.5487944240 2 1.0842878594 29.5049735359 3 1.1093224655 30.1861998206 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.342472596974204 @@ 1 2 -198.233835010251937 @@ 1 3 -198.208800404170091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0671 % Double Excitation Contribution : 8.9329 % ||T1||/||T2|| : 3.1929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.191441 | | 5 5 | 1 2 | 68 | | 0.919064 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.147639 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.161999 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.063559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190858 Printed all double excitations greater than 0.059776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9138 % Double Excitation Contribution : 4.0862 % ||T1||/||T2|| : 4.8448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.914697 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.064754 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.065776 | | 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.057118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.195871 Printed all double excitations greater than 0.040429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5013 % Double Excitation Contribution : 8.4987 % ||T1||/||T2|| : 3.2812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.308131 | | 2 2 | 1 1 | 40 | | 0.473237 | | 3 3 | 1 1 | 47 | | 0.473237 | | 6 6 | 1 1 | 82 | | -0.426200 | | 7 7 | 1 1 | 89 | | -0.426200 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.094237 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.094237 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | 0.129127 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.129127 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.070047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.191313 Printed all double excitations greater than 0.058305 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8892345443 24.1973028376 2 1.0049439968 27.3459172075 3 1.0585081057 28.8034707544 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.428888325339983 @@ 1 2 -198.313178872795476 @@ 1 3 -198.259614763905518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6885 % Double Excitation Contribution (+/-): 0.2552 % / 1.0562 % ||T1||/||T2|| : 8.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.961277 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.048451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1756 % Double Excitation Contribution (+/-): 0.3722 % / 0.4522 % ||T1||/||T2|| : 10.9680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.378465 | | 2 2 | 1 1 | 40 | | -0.505763 | | 3 3 | 1 1 | 47 | | -0.505759 | | 6 6 | 1 1 | 82 | | -0.386672 | | 7 7 | 1 1 | 89 | | -0.386674 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.023450 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.023450 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.026047 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.026047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8518 % Double Excitation Contribution (+/-): 0.3878 % / 0.7603 % ||T1||/||T2|| : 9.2788 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 | 40 | | -0.606325 | | 3 3 | 1 1 | 47 | | 0.606356 | | 6 6 | 1 1 | 82 | | -0.353827 | | 7 7 | 1 1 | 89 | | 0.353834 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.034291 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.034293 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.038527 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.038534 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.025864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021430 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1695321278 4.6132038655 2 0.9335815551 25.4040463862 3 0.9797207636 26.6595581173 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.148590741835505 @@ 2 2 -198.384541314573113 @@ 2 3 -198.338402106017270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4828 % Double Excitation Contribution : 4.5172 % ||T1||/||T2|| : 4.5976 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 | 52 | | 0.969354 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.145601 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.043091 | | 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.047070 | | 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.044596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.042507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7818 % Double Excitation Contribution : 6.2182 % ||T1||/||T2|| : 3.8835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.960407 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.052965 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.134217 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.055539 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.074685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193682 Printed all double excitations greater than 0.049872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0642 % Double Excitation Contribution : 6.9358 % ||T1||/||T2|| : 3.6630 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 | 22 | | 0.962350 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.065775 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.062921 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.053620 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.176333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.192940 Printed all double excitations greater than 0.052672 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1229893923 3.3467116085 2 0.9089319121 24.7332954803 3 0.9580771009 26.0706040944 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.195133477305006 @@ 2 2 -198.409190957557769 @@ 2 3 -198.360045768771215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7546 % Double Excitation Contribution (+/-): 0.2892 % / 0.9562 % ||T1||/||T2|| : 8.9049 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 | 52 | | 0.983923 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.061250 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.028328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4370 % Double Excitation Contribution (+/-): 0.5336 % / 1.0294 % ||T1||/||T2|| : 7.9361 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 | 22 | | 0.403327 | | 5 6 | 2 1 | 53 | | 0.895969 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.049911 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.050137 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.025871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4306 % Double Excitation Contribution (+/-): 1.4269 % / 2.1425 % ||T1||/||T2|| : 5.1977 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 | 22 | | 0.898188 | | 5 6 | 2 1 | 53 | | -0.367399 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.085072 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.053335 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.055613 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.096151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196398 Printed all double excitations greater than 0.037786 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1695321278 4.6132038655 2 0.9335815551 25.4040463862 3 0.9797207636 26.6595581173 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.148590741835505 @@ 3 2 -198.384541314573141 @@ 3 3 -198.338402106017242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4828 % Double Excitation Contribution : 4.5172 % ||T1||/||T2|| : 4.5976 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 | 55 | | 0.969354 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.145601 | | 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.044596 | | 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.047070 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.043091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195431 Printed all double excitations greater than 0.042507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7818 % Double Excitation Contribution : 6.2182 % ||T1||/||T2|| : 3.8835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.960407 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.134217 | | 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.052965 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.074685 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.055539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193682 Printed all double excitations greater than 0.049872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0642 % Double Excitation Contribution : 6.9358 % ||T1||/||T2|| : 3.6630 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 | 25 | | 0.962350 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.065775 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.176333 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.053620 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.062921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.192940 Printed all double excitations greater than 0.052672 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1229893923 3.3467116085 2 0.9089319121 24.7332954803 3 0.9580771009 26.0706040944 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.195133477305006 @@ 3 2 -198.409190957557769 @@ 3 3 -198.360045768771215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7546 % Double Excitation Contribution (+/-): 0.2892 % / 0.9562 % ||T1||/||T2|| : 8.9049 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 | 55 | | 0.983923 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.061250 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.028328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4370 % Double Excitation Contribution (+/-): 0.5336 % / 1.0294 % ||T1||/||T2|| : 7.9361 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 | 25 | | 0.403327 | | 5 7 | 2 1 | 56 | | 0.895969 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.049911 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.050137 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.025871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4306 % Double Excitation Contribution (+/-): 1.4269 % / 2.1425 % ||T1||/||T2|| : 5.1977 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 | 25 | | 0.898188 | | 5 7 | 2 1 | 56 | | -0.367399 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.085072 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.053335 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.055613 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.096151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196398 Printed all double excitations greater than 0.037786 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0920291622 29.7156251021 2 1.0948834679 29.7932947088 3 1.1206594141 30.4946938869 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.226093707399201 @@ 4 2 -198.223239401785065 @@ 4 3 -198.197463455489725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4141 % Double Excitation Contribution : 4.5859 % ||T1||/||T2|| : 4.5614 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 | 17 | | 0.663392 | | 3 2 | 1 1 | 10 | | -0.663392 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.103742 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.103742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.195360 Printed all double excitations greater than 0.042829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2821 % Double Excitation Contribution : 5.7179 % ||T1||/||T2|| : 4.0607 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 | 17 | | -0.679864 | | 3 2 | 1 1 | 10 | | -0.679864 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.115481 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.115481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194198 Printed all double excitations greater than 0.047824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6015 % Double Excitation Contribution : 6.3985 % ||T1||/||T2|| : 3.8248 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 | 37 | | 0.681899 | | 7 6 | 1 1 | 30 | | 0.681899 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.105521 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.105521 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.068583 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.068583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.193496 Printed all double excitations greater than 0.050590 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0585071848 28.8034456953 2 1.0921398918 29.7186382081 3 1.1140620622 30.3151708073 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.259615684810996 @@ 4 2 -198.225982977788391 @@ 4 3 -198.204060807472047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8518 % Double Excitation Contribution (+/-): 0.3878 % / 0.7603 % ||T1||/||T2|| : 9.2788 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 | 17 | | -0.606337 | | 3 2 | 1 1 | 10 | | -0.606337 | | 6 7 | 1 1 | 37 | | -0.353838 | | 7 6 | 1 1 | 30 | | -0.353838 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.034291 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.034291 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.038530 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.038530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0934 % Double Excitation Contribution (+/-): 0.6806 % / 1.2259 % ||T1||/||T2|| : 7.1729 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 | 17 | | -0.675040 | | 3 2 | 1 1 | 10 | | 0.675040 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.047989 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.047989 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.053185 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.053185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198084 Printed all double excitations greater than 0.027616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2353 % Double Excitation Contribution (+/-): 1.5551 % / 2.2096 % ||T1||/||T2|| : 5.0559 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 | 17 | | -0.328380 | | 3 2 | 1 1 | 10 | | -0.328380 | | 6 7 | 1 1 | 37 | | 0.610299 | | 7 6 | 1 1 | 30 | | 0.610299 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.053122 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.053122 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.053074 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.056996 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.053074 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.056996 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.056871 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.056871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038806 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5611770244 15.2704036215 2 0.9760607222 26.5599633232 3 1.0402258311 28.3059847562 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.756945845208065 @@ 5 2 -198.342062147468994 @@ 5 3 -198.277897038499532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8604 % Double Excitation Contribution : 3.1396 % ||T1||/||T2|| : 5.5544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.930295 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.086874 | | 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.042020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8644 % Double Excitation Contribution : 5.1356 % ||T1||/||T2|| : 4.2979 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 | 83 | | -0.687471 | | 3 7 | 1 1 | 90 | | 0.687471 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.100008 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.100008 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.067286 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.067286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0656 % Double Excitation Contribution : 6.9344 % ||T1||/||T2|| : 3.6634 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 | 83 | | 0.578077 | | 3 7 | 1 1 | 90 | | 0.578077 | | 5 1 | 1 2 | 15 | | -0.238637 | | 5 1 | 2 3 | 30 | | -0.380375 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.110467 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.110467 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.068017 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061673 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.192941 Printed all double excitations greater than 0.052667 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2564720893 6.9789605619 2 0.9154888779 24.9117195970 3 0.9523052680 25.9135445314 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.061650780306962 @@ 5 2 -198.402633991719199 @@ 5 3 -198.365817601686729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5236 % Double Excitation Contribution (+/-): 0.1237 % / 0.3527 % ||T1||/||T2|| : 14.4534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.984457 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.016108 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5661 % Double Excitation Contribution (+/-): 0.6168 % / 0.8171 % ||T1||/||T2|| : 8.2909 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 | 83 | | 0.674958 | | 3 7 | 1 1 | 90 | | 0.674958 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.044936 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.044936 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.038834 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.038834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1953 % Double Excitation Contribution (+/-): 0.6916 % / 1.1131 % ||T1||/||T2|| : 7.3765 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 | 83 | | 0.695195 | | 3 7 | 1 1 | 90 | | -0.695195 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.047952 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.047952 | | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | 0.026990 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | -0.026990 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.044350 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.044350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026867 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2928187423 7.9680033015 2 0.8538867990 23.2354417582 3 1.0511259899 28.6025931633 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.025304127305276 @@ 6 2 -198.464236070682716 @@ 6 3 -198.266996879771000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0422 % Double Excitation Contribution : 5.9578 % ||T1||/||T2|| : 3.9730 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 | 22 | | 0.962541 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.178935 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.049269 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.050945 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.059681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.193951 Printed all double excitations greater than 0.048817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4599 % Double Excitation Contribution : 5.5401 % ||T1||/||T2|| : 4.1292 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 | 53 | | 0.966694 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.140888 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.059576 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.062642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194381 Printed all double excitations greater than 0.047075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5248 % Double Excitation Contribution : 6.4752 % ||T1||/||T2|| : 3.8005 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 | 54 | | 0.245714 | | 5 2 | 2 1 | 23 | | 0.930873 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.074155 | | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.060896 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.143547 | | 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.055164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.193416 Printed all double excitations greater than 0.050893 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 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 0.2573186847 7.0019975942 2 0.8334004053 22.6779786296 3 1.0363534125 28.2006108853 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.060804184921409 @@ 6 2 -198.484722464327405 @@ 6 3 -198.281769457118287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5450 % Double Excitation Contribution (+/-): 0.2845 % / 1.1705 % ||T1||/||T2|| : 8.2298 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 | 22 | | 0.983385 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.072863 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025132 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.7621 % / 1.2226 % ||T1||/||T2|| : 7.0274 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 | 53 | | 0.978859 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.067652 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.063240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5230 % Double Excitation Contribution (+/-): 0.9001 % / 1.5769 % ||T1||/||T2|| : 6.2747 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 | 54 | | 0.356459 | | 5 2 | 2 1 | 23 | | 0.912864 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.041124 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.034674 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.069390 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.067855 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.032152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031477 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2928187423 7.9680033015 2 0.8538867990 23.2354417582 3 1.0511259899 28.6025931633 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.025304127305276 @@ 7 2 -198.464236070682716 @@ 7 3 -198.266996879771000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0422 % Double Excitation Contribution : 5.9578 % ||T1||/||T2|| : 3.9730 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 | 25 | | 0.962541 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.178935 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.049269 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.050945 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.059681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.193951 Printed all double excitations greater than 0.048817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4599 % Double Excitation Contribution : 5.5401 % ||T1||/||T2|| : 4.1292 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 | 56 | | 0.966694 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.140888 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.059576 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.062642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194381 Printed all double excitations greater than 0.047075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5248 % Double Excitation Contribution : 6.4752 % ||T1||/||T2|| : 3.8005 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 | 57 | | 0.245714 | | 5 3 | 2 1 | 26 | | 0.930873 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.074155 | | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.060896 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.143547 | | 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.055164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.193416 Printed all double excitations greater than 0.050893 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 56 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 0.2573186847 7.0019975942 2 0.8334004053 22.6779786296 3 1.0363534125 28.2006108853 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.060804184921409 @@ 7 2 -198.484722464327405 @@ 7 3 -198.281769457118287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5450 % Double Excitation Contribution (+/-): 0.2845 % / 1.1705 % ||T1||/||T2|| : 8.2298 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 | 25 | | 0.983385 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.072863 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025132 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0153 % Double Excitation Contribution (+/-): 0.7621 % / 1.2226 % ||T1||/||T2|| : 7.0274 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 | 56 | | 0.978859 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.067652 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.063240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5230 % Double Excitation Contribution (+/-): 0.9001 % / 1.5769 % ||T1||/||T2|| : 6.2747 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 | 57 | | 0.356459 | | 5 3 | 2 1 | 26 | | 0.912864 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.041124 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.034674 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.069390 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.067855 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.032152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031477 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 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 0.9749329396 26.5292747977 2 0.9760615573 26.5599860490 3 1.2372292376 33.6667201399 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.343189930062238 @@ 8 2 -198.342061312309937 @@ 8 3 -198.080893632045644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0671 % Double Excitation Contribution : 4.9329 % ||T1||/||T2|| : 4.3900 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 | 37 | | -0.687735 | | 3 6 | 1 1 | 30 | | 0.687855 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.099437 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.099419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8643 % Double Excitation Contribution : 5.1357 % ||T1||/||T2|| : 4.2979 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 | 37 | | 0.687474 | | 3 6 | 1 1 | 30 | | 0.687468 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.100006 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.100005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194797 Printed all double excitations greater than 0.045324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0991 % Double Excitation Contribution : 6.9009 % ||T1||/||T2|| : 3.6730 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 | 17 | | -0.681755 | | 7 2 | 1 1 | 10 | | -0.681650 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.057047 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.057056 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.123918 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.123937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052539 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 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 0.9523055123 25.9135511798 2 0.9753973647 26.5419124482 3 1.2220430691 33.2534834748 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.365817357359816 @@ 8 2 -198.342725504938159 @@ 8 3 -198.096079800522972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1954 % Double Excitation Contribution (+/-): 0.6916 % / 1.1131 % ||T1||/||T2|| : 7.3765 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 | 37 | | 0.695198 | | 3 6 | 1 1 | 30 | | 0.695193 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.047950 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.047951 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.044348 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.044349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9319 % Double Excitation Contribution (+/-): 0.7891 % / 1.2790 % ||T1||/||T2|| : 6.8815 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 | 37 | | -0.698106 | | 3 6 | 1 1 | 30 | | 0.698108 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.050492 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.050492 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.046759 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.046760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197921 Printed all double excitations greater than 0.028761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9233 % Double Excitation Contribution (+/-): 1.2290 % / 1.8477 % ||T1||/||T2|| : 5.6127 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 | 17 | | -0.694218 | | 7 2 | 1 1 | 10 | | -0.694133 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.058531 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.064251 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.058543 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.064265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035081 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.3181228696367384 Iter. 1: Coupled cluster CCSD energy : -199.3009120970461083 Iter. 2: Coupled cluster CCSD energy : -199.3099782909488340 Iter. 3: Coupled cluster CCSD energy : -199.3130130534212299 Iter. 4: Coupled cluster CCSD energy : -199.3132707750416728 Iter. 5: Coupled cluster CCSD energy : -199.3133277009503388 Iter. 6: Coupled cluster CCSD energy : -199.3133107649370857 Iter. 7: Coupled cluster CCSD energy : -199.3133048265696061 Iter. 8: Coupled cluster CCSD energy : -199.3133018242971559 Iter. 9: Coupled cluster CCSD energy : -199.3133012257304131 Iter. 10: Coupled cluster CCSD energy : -199.3133010231548212 Iter. 11: Coupled cluster CCSD energy : -199.3133009377826568 Iter. 12: Coupled cluster CCSD energy : -199.3133009356252217 CCSD energy converged to within 0.10D-07 is -199.313300935625 Final 2-norm of the CC vector function: 4.48259876D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7504609093 Total RSTAR energy: -199.3181228696 Total CCSD energy: -199.3133009356 +--------------------------------------------+ ! 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: 20587 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 0.4988046158 13.5731640454 2 0.8752216461 23.8159924812 3 1.0439795285 28.4081280577 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.814496319854669 @@ 1 2 -198.438079289513439 @@ 1 3 -198.269321407113694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4585 % Double Excitation Contribution : 99.5415 % ||T1||/||T2|| : 0.0679 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 | 40 | | -0.015309 | | 3 3 | 1 1 | 47 | | -0.015309 | | 5 5 | 1 2 | 68 | | -0.051916 | | 6 6 | 1 1 | 82 | | 0.024402 | | 7 7 | 1 1 | 89 | | 0.024402 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.590815 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.590815 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.348244 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.348244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.013543 Printed all double excitations greater than 0.199541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.5142 % Double Excitation Contribution : 41.4858 % ||T1||/||T2|| : 1.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.747662 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.538919 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.153765 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.153765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.152989 Printed all double excitations greater than 0.128819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9103 % Double Excitation Contribution : 28.0897 % ||T1||/||T2|| : 1.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.672928 | | 1 1 | 2 3 | 28 | | -0.170073 | | 5 5 | 1 2 | 68 | | 0.430633 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.169254 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.399369 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.108915 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.108915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.169600 Printed all double excitations greater than 0.105999 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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 0.8774891769 23.8776951323 2 0.9982724614 27.1643754922 3 1.0548675255 28.7044055273 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.435811758741977 @@ 1 2 -198.315028474269013 @@ 1 3 -198.258433410115146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1124 % Double Excitation Contribution (+/-): 0.2084 % / 1.6792 % ||T1||/||T2|| : 7.2096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.959571 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.067354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9689 % Double Excitation Contribution (+/-): 0.3191 % / 0.7120 % ||T1||/||T2|| : 9.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.392272 | | 2 2 | 1 1 | 40 | | -0.492295 | | 3 3 | 1 1 | 47 | | -0.492295 | | 6 6 | 1 1 | 82 | | -0.397161 | | 7 7 | 1 1 | 89 | | -0.397161 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.021050 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.021050 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.028866 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.028866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8316 % Double Excitation Contribution (+/-): 0.2221 % / 0.9464 % ||T1||/||T2|| : 9.1970 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 | 40 | | -0.568497 | | 3 3 | 1 1 | 47 | | 0.568501 | | 6 6 | 1 1 | 82 | | -0.411633 | | 7 7 | 1 1 | 89 | | 0.411636 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.022755 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.022755 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.037201 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.037201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021619 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.1648413194 4.4855604752 2 0.9201070560 25.0373866154 3 0.9471109599 25.7722002194 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.148459616249085 @@ 2 2 -198.393193879614529 @@ 2 3 -198.366189975720374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2149 % Double Excitation Contribution : 6.7851 % ||T1||/||T2|| : 3.7065 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 | 52 | | 0.957331 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.206928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.193096 Printed all double excitations greater than 0.052097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1595 % Double Excitation Contribution : 84.8405 % ||T1||/||T2|| : 0.4227 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 | 23 | | -0.118838 | | 5 6 | 1 1 | 52 | | 0.149750 | | 5 6 | 2 1 | 53 | | -0.324446 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.189111 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.872557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.077871 Printed all double excitations greater than 0.184218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0135 % Double Excitation Contribution : 6.9865 % ||T1||/||T2|| : 3.6487 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 | 22 | | 0.305408 | | 5 6 | 2 1 | 53 | | 0.903684 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.058071 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.125572 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.109204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192887 Printed all double excitations greater than 0.052864 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 2 9.12825367D-01 1.84607201D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 9.12825367D-01-1.84607201D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11958356 2 0.91282537 3 0.91282537 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00184607 3 -0.00184607 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1195573440 3.2533208219 2 0.8658130449 23.5599714185 3 0.9105110759 24.7762667126 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.193743591655561 @@ 2 2 -198.447487890736966 @@ 2 3 -198.402789859767324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4723 % Double Excitation Contribution (+/-): 0.1875 % / 1.3402 % ||T1||/||T2|| : 8.0287 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 | 52 | | 0.981797 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.081919 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9253 % Double Excitation Contribution (+/-): 2.8207 % / 80.2541 % ||T1||/||T2|| : 0.4514 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 | 23 | | -0.207854 | | 1 2 | 4 1 | 25 | | -0.096143 | | 5 6 | 1 1 | 52 | | 0.226334 | | 5 6 | 2 1 | 53 | | -0.228584 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.855996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.082281 Printed all double excitations greater than 0.182291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3672 % Double Excitation Contribution (+/-): 0.2937 % / 1.3391 % ||T1||/||T2|| : 7.7617 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 | 22 | | 0.514484 | | 5 6 | 2 1 | 53 | | 0.836090 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.036157 | | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.032494 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.029706 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.028139 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034122 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.028337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025556 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.1648413194 4.4855604752 2 0.9201070560 25.0373866154 3 0.9471109599 25.7722002194 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.148459616249085 @@ 3 2 -198.393193879614529 @@ 3 3 -198.366189975720374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2149 % Double Excitation Contribution : 6.7851 % ||T1||/||T2|| : 3.7065 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 | 55 | | 0.957331 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.206928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.193096 Printed all double excitations greater than 0.052097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1595 % Double Excitation Contribution : 84.8405 % ||T1||/||T2|| : 0.4227 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 | 26 | | -0.118838 | | 5 7 | 1 1 | 55 | | 0.149750 | | 5 7 | 2 1 | 56 | | -0.324446 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.189111 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.872557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.077871 Printed all double excitations greater than 0.184218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0135 % Double Excitation Contribution : 6.9865 % ||T1||/||T2|| : 3.6487 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 | 25 | | 0.305408 | | 5 7 | 2 1 | 56 | | 0.903684 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.058071 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.125572 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.109204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192887 Printed all double excitations greater than 0.052864 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 2 9.12825367D-01 1.84607201D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 9.12825367D-01-1.84607201D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11958356 2 0.91282537 3 0.91282537 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00184607 3 -0.00184607 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1195573440 3.2533208219 2 0.8658130449 23.5599714185 3 0.9105110759 24.7762667126 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.193743591655590 @@ 3 2 -198.447487890736966 @@ 3 3 -198.402789859767324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4723 % Double Excitation Contribution (+/-): 0.1875 % / 1.3402 % ||T1||/||T2|| : 8.0287 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 | 55 | | 0.981797 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.081919 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9253 % Double Excitation Contribution (+/-): 2.8207 % / 80.2541 % ||T1||/||T2|| : 0.4514 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 | 26 | | -0.207854 | | 1 3 | 4 1 | 28 | | -0.096143 | | 5 7 | 1 1 | 55 | | 0.226334 | | 5 7 | 2 1 | 56 | | -0.228584 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.855996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.082281 Printed all double excitations greater than 0.182291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3672 % Double Excitation Contribution (+/-): 0.2937 % / 1.3391 % ||T1||/||T2|| : 7.7617 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 | 25 | | 0.514484 | | 5 7 | 2 1 | 56 | | 0.836090 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.036157 | | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.032494 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.029706 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.028139 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034122 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.028337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025556 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.4923632815 13.3978864248 2 1.0125365647 27.5525214874 3 1.0923609432 29.7246533213 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.820937654088198 @@ 4 2 -198.300764370974235 @@ 4 3 -198.220939992427731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0897 % Double Excitation Contribution : 99.9103 % ||T1||/||T2|| : 0.0300 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 | 17 | | 0.010288 | | 3 2 | 1 1 | 10 | | 0.010288 | | 6 7 | 1 1 | 37 | | -0.017294 | | 7 6 | 1 1 | 30 | | -0.017294 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.859191 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.482452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.005991 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3889 % Double Excitation Contribution : 95.6111 % ||T1||/||T2|| : 0.2143 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 | 17 | | 0.125506 | | 3 2 | 1 1 | 10 | | 0.125506 | | 6 7 | 1 1 | 37 | | 0.077781 | | 7 6 | 1 1 | 30 | | 0.077781 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.451780 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.825705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.041899 Printed all double excitations greater than 0.195562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0029 % Double Excitation Contribution : 3.9971 % ||T1||/||T2|| : 4.9008 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 | 17 | | 0.579986 | | 3 2 | 1 1 | 10 | | -0.579986 | | 6 7 | 1 1 | 37 | | 0.377652 | | 7 6 | 1 1 | 30 | | -0.377652 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.079258 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.079258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195962 Printed all double excitations greater than 0.039986 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.4807930475 13.0830443411 2 0.9357970189 25.4643322246 3 1.0548643351 28.7043187121 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.832507888119778 @@ 4 2 -198.377503916695048 @@ 4 3 -198.258436600512908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3440 % Double Excitation Contribution (+/-): 0.0944 % / 99.5615 % ||T1||/||T2|| : 0.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.017415 | | 3 2 | 1 1 | 10 | | -0.017415 | | 6 7 | 1 1 | 37 | | -0.035147 | | 7 6 | 1 1 | 30 | | 0.035147 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.880685 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.436891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.011731 Printed all double excitations greater than 0.199656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6429 % Double Excitation Contribution (+/-): 0.1054 % / 94.2517 % ||T1||/||T2|| : 0.2445 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 | 17 | | 0.144307 | | 3 2 | 1 1 | 10 | | -0.144307 | | 6 7 | 1 1 | 37 | | 0.083520 | | 7 6 | 1 1 | 30 | | -0.083520 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.405270 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.843835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.047510 Printed all double excitations greater than 0.194275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8314 % Double Excitation Contribution (+/-): 0.2226 % / 0.9461 % ||T1||/||T2|| : 9.1962 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 | 17 | | -0.568501 | | 3 2 | 1 1 | 10 | | -0.568501 | | 6 7 | 1 1 | 37 | | -0.411630 | | 7 6 | 1 1 | 30 | | -0.411630 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.022784 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.022784 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.037173 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.037173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021621 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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 0.5580453087 15.1851853022 2 0.9676418230 26.3308734246 3 0.9865997726 26.8467454747 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.755255626902169 @@ 5 2 -198.345659112577408 @@ 5 3 -198.326701162989110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0554 % Double Excitation Contribution : 4.9446 % ||T1||/||T2|| : 4.3845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.919278 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.120580 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.065039 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.065039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7773 % Double Excitation Contribution : 68.2227 % ||T1||/||T2|| : 0.6825 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 | 83 | | -0.392312 | | 3 7 | 1 1 | 90 | | 0.392312 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.554493 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.554493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.112743 Printed all double excitations greater than 0.165194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5564 % Double Excitation Contribution : 79.4436 % ||T1||/||T2|| : 0.5087 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 | 83 | | -0.149330 | | 3 7 | 1 1 | 90 | | -0.149330 | | 5 1 | 1 2 | 15 | | 0.380387 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.587065 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.587065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.090678 Printed all double excitations greater than 0.178262 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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 0.2421461238 6.5891312095 2 0.5293270073 14.4037205676 3 0.5313827628 14.4596605219 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.071154811833452 @@ 5 2 -198.783973928352822 @@ 5 3 -198.781918172797560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4620 % Double Excitation Contribution (+/-): 0.1123 % / 0.4258 % ||T1||/||T2|| : 13.5967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.983665 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003846 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009474 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011321 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009010 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005874 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003901 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003622 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008568 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008568 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003161 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.002934 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003193 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013633 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003554 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003595 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003595 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012180 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005357 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004844 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005839 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005839 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008652 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005092 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003224 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003224 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010786 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010210 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005356 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006789 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004198 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003079 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004351 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003155 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005005 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006210 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003045 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003555 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.002946 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004000 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006853 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004000 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006853 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004351 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003155 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003804 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005005 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006210 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003045 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003555 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.002946 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005588 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003246 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.007403 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005552 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003792 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004976 | | 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003147 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.002974 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003646 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005552 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003792 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004976 | | 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003147 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.002974 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003646 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004007 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.002944 | | 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003005 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003566 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003100 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005106 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004417 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006102 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003842 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005227 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003651 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004571 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004286 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003151 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003219 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006853 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008986 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004417 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006102 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003842 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005227 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003651 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004571 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004286 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003151 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003219 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006853 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008986 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003262 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003262 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007673 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003120 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003120 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004527 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004161 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009042 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003176 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004576 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003052 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003590 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005377 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003263 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004764 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005109 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003838 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003262 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003262 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003120 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007673 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003120 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004527 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004161 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009042 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003176 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004576 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003052 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003590 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005377 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003263 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004764 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005109 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.002934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4897 % Double Excitation Contribution (+/-): 0.0898 % / 99.4205 % ||T1||/||T2|| : 0.0702 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 | 83 | | -0.041998 | | 3 7 | 1 1 | 90 | | 0.041998 | | 6 2 | 1 1 | 43 | | 0.022311 | | 7 3 | 1 1 | 50 | | -0.022311 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696255 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.696255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.013996 Printed all double excitations greater than 0.199510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6881 % Double Excitation Contribution (+/-): 0.0873 % / 99.2246 % ||T1||/||T2|| : 0.0832 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 | 83 | | -0.043742 | | 3 7 | 1 1 | 90 | | -0.043742 | | 5 1 | 1 2 | 15 | | -0.024940 | | 5 1 | 1 3 | 29 | | -0.033115 | | 6 2 | 1 1 | 43 | | 0.021493 | | 7 3 | 1 1 | 50 | | 0.021493 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.695470 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.695470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.016590 Printed all double excitations greater than 0.199311 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.2749358273 7.4813844297 2 0.8158497573 22.2004012030 3 0.8691660369 23.6512109710 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.038365108325195 @@ 6 2 -198.497451178343908 @@ 6 3 -198.444134898774053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8443 % Double Excitation Contribution : 12.1557 % ||T1||/||T2|| : 2.6882 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 | 22 | | 0.929722 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.302351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.187451 Printed all double excitations greater than 0.069730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3662 % Double Excitation Contribution : 88.6338 % ||T1||/||T2|| : 0.3581 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 | 54 | | -0.120682 | | 5 2 | 1 1 | 22 | | 0.298739 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.899700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.067428 Printed all double excitations greater than 0.188291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3565 % Double Excitation Contribution : 5.6435 % ||T1||/||T2|| : 4.0889 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 | 53 | | 0.960419 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.124483 | | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.058622 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.056049 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052891 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.050453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194275 Printed all double excitations greater than 0.047512 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.2493320739 6.7846708591 2 0.7425416468 20.2055860437 3 0.8450873229 22.9959958336 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.063968861712027 @@ 6 2 -198.570759288797774 @@ 6 3 -198.468213612753289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6989 % Double Excitation Contribution (+/-): 0.1575 % / 2.1436 % ||T1||/||T2|| : 6.5159 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 | 22 | | 0.978461 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.120039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197686 Printed all double excitations greater than 0.030339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1120 % Double Excitation Contribution (+/-): 2.0804 % / 74.8076 % ||T1||/||T2|| : 0.5483 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 | 54 | | -0.216942 | | 1 6 | 4 1 | 56 | | -0.103377 | | 5 2 | 1 1 | 22 | | 0.394895 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.827560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.096150 Printed all double excitations greater than 0.175372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2454 % Double Excitation Contribution (+/-): 0.4419 % / 1.3127 % ||T1||/||T2|| : 7.4828 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 | 53 | | 0.968823 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.060971 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.031614 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.045638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026492 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.2749358273 7.4813844297 2 0.8158497573 22.2004012030 3 0.8691660369 23.6512109710 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.038365108325195 @@ 7 2 -198.497451178343908 @@ 7 3 -198.444134898774053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8443 % Double Excitation Contribution : 12.1557 % ||T1||/||T2|| : 2.6882 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 | 25 | | 0.929722 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.302351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.187451 Printed all double excitations greater than 0.069730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3662 % Double Excitation Contribution : 88.6338 % ||T1||/||T2|| : 0.3581 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 | 57 | | -0.120682 | | 5 3 | 1 1 | 25 | | 0.298739 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.899700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.067428 Printed all double excitations greater than 0.188291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3565 % Double Excitation Contribution : 5.6435 % ||T1||/||T2|| : 4.0889 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 | 56 | | 0.960419 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.124483 | | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.058622 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.056049 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052891 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.050453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194275 Printed all double excitations greater than 0.047512 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.2493320739 6.7846708591 2 0.7425416468 20.2055860437 3 0.8450873229 22.9959958336 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.063968861712027 @@ 7 2 -198.570759288797774 @@ 7 3 -198.468213612753289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6989 % Double Excitation Contribution (+/-): 0.1575 % / 2.1436 % ||T1||/||T2|| : 6.5159 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 | 25 | | 0.978461 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.120039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197686 Printed all double excitations greater than 0.030339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1120 % Double Excitation Contribution (+/-): 2.0804 % / 74.8076 % ||T1||/||T2|| : 0.5483 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 | 57 | | -0.216942 | | 1 7 | 4 1 | 59 | | -0.103377 | | 5 3 | 1 1 | 25 | | 0.394895 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.827560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.096150 Printed all double excitations greater than 0.175372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2454 % Double Excitation Contribution (+/-): 0.4419 % / 1.3127 % ||T1||/||T2|| : 7.4828 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 | 56 | | 0.968823 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.060971 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.031614 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.045638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026492 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.5266261820 14.3302273724 2 0.9676420872 26.3308806136 3 0.9878042345 26.8795205494 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.786674753662197 @@ 8 2 -198.345658848384232 @@ 8 3 -198.325496701119278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1202 % Double Excitation Contribution : 99.8798 % ||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 7 | 1 1 | 37 | | 0.020656 | | 3 6 | 1 1 | 30 | | -0.020656 | | 6 3 | 1 1 | 17 | | -0.011399 | | 7 2 | 1 1 | 10 | | 0.011399 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.697833 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.697833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.006933 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7748 % Double Excitation Contribution : 68.2252 % ||T1||/||T2|| : 0.6824 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 | 37 | | 0.392297 | | 3 6 | 1 1 | 30 | | 0.392297 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.554505 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.554505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.112738 Printed all double excitations greater than 0.165197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5656 % Double Excitation Contribution : 4.4344 % ||T1||/||T2|| : 4.6423 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 | 37 | | -0.684640 | | 3 6 | 1 1 | 30 | | 0.684640 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.090132 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.090132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042116 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.5293265188 14.4037072753 2 0.8867882933 24.1307369610 3 0.9620150270 26.1777605162 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.783974416835974 @@ 8 2 -198.426512642356215 @@ 8 3 -198.351285908596651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4896 % Double Excitation Contribution (+/-): 0.0897 % / 99.4206 % ||T1||/||T2|| : 0.0701 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 | 37 | | -0.041997 | | 3 6 | 1 1 | 30 | | -0.041997 | | 6 3 | 1 1 | 17 | | 0.022308 | | 7 2 | 1 1 | 10 | | 0.022308 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.696256 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.696256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.013995 Printed all double excitations greater than 0.199510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0553 % Double Excitation Contribution (+/-): 0.1244 % / 90.8203 % ||T1||/||T2|| : 0.3155 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 | 37 | | 0.201327 | | 3 6 | 1 1 | 30 | | -0.201327 | | 6 3 | 1 1 | 17 | | 0.065765 | | 7 2 | 1 1 | 10 | | -0.065765 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.648039 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.648039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.060184 Printed all double excitations greater than 0.190730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5859 % Double Excitation Contribution (+/-): 0.3760 % / 1.0381 % ||T1||/||T2|| : 8.3498 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 | 37 | | 0.689088 | | 3 6 | 1 1 | 30 | | 0.689088 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.044571 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.044571 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032477 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023783 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.3133009356252217 Iter. 1: Coupled cluster CC3 energy : -199.3327215933998389 Iter. 2: Coupled cluster CC3 energy : -199.3313528955550566 Iter. 3: Coupled cluster CC3 energy : -199.3326436400681132 Iter. 4: Coupled cluster CC3 energy : -199.3327661029390470 Iter. 5: Coupled cluster CC3 energy : -199.3327319846528951 Iter. 6: Coupled cluster CC3 energy : -199.3327373876421404 Iter. 7: Coupled cluster CC3 energy : -199.3327368619719664 Iter. 8: Coupled cluster CC3 energy : -199.3327356528845939 Iter. 9: Coupled cluster CC3 energy : -199.3327360182702250 Iter. 10: Coupled cluster CC3 energy : -199.3327357732941891 Iter. 11: Coupled cluster CC3 energy : -199.3327358759467813 Iter. 12: Coupled cluster CC3 energy : -199.3327358826286684 CC3 energy converged to within 0.10D-07 is -199.332735882629 Final 2-norm of the CC vector function: 5.09413457D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7504609093 Total RSTAR energy: -199.3133009356 Total CC3 energy: -199.3327358826 +--------------------------------------------+ ! 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: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.043980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3403562705 9.2615652457 2 0.7500256001 20.4092347716 3 0.8737229639 23.7752112646 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.992379612096414 @@ 1 2 -198.582710282527898 @@ 1 3 -198.459012918696118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2739 % Double Excitation Contribution : 99.7261 % ||T1||/||T2|| : 0.0524 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 | 40 | | -0.010950 | | 3 3 | 1 1 | 47 | | -0.010950 | | 5 5 | 1 2 | 68 | | -0.040642 | | 6 6 | 1 1 | 82 | | 0.018030 | | 7 7 | 1 1 | 89 | | 0.018030 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.606098 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.606098 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.320694 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.320694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.010467 Printed all double excitations greater than 0.199726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.2262 % Double Excitation Contribution : 75.7738 % ||T1||/||T2|| : 0.5654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.476026 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.582194 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.378198 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.378197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.098440 Printed all double excitations greater than 0.174096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3322 % Double Excitation Contribution : 90.6678 % ||T1||/||T2|| : 0.3208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.066667 | | 1 1 | 4 3 | 30 | | 0.064168 | | 5 5 | 1 2 | 68 | | 0.277868 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.239734 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.239740 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.591010 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.410171 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.410169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.061097 Printed all double excitations greater than 0.190439 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= 0.873723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333220 9.067375 2 0.345478 9.400931 3 0.756937 20.597313 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= 0.756937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336775 9.164121 2 0.348759 9.490210 3 0.761151 20.711977 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= 0.761151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336649 9.160698 2 0.348645 9.487114 3 0.761004 20.707969 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= 0.761004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336654 9.160814 2 0.348649 9.487221 3 0.761008 20.708077 Converged root to diff. -0.000004 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.571728029258281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1008 % Double Excitation Contribution : 99.8992 % ||T1||/||T2|| : 0.0318 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 | 40 | | -0.009786 | | 3 3 | 1 1 | 47 | | 0.009786 | | 6 6 | 1 1 | 82 | | 0.018202 | | 7 7 | 1 1 | 89 | | -0.018202 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.620261 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.620261 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.295603 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.295603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.006350 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2775 % Double Excitation Contribution : 99.7225 % ||T1||/||T2|| : 0.0527 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 | 40 | | -0.011226 | | 3 3 | 1 1 | 47 | | -0.011226 | | 5 5 | 1 2 | 68 | | -0.040610 | | 6 6 | 1 1 | 82 | | 0.018393 | | 7 7 | 1 1 | 89 | | 0.018393 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.603814 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.603814 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.324601 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.324601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.010535 Printed all double excitations greater than 0.199722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4580 % Double Excitation Contribution : 73.5420 % ||T1||/||T2|| : 0.5998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.497700 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.598900 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.353512 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.353513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.102875 Printed all double excitations greater than 0.171513 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= 0.348649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347784 9.463686 2 0.359005 9.769031 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= 0.359005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347525 9.456649 2 0.358766 9.762514 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= 0.358766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347531 9.456806 2 0.358771 9.762662 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.973964643316094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1057 % Double Excitation Contribution : 99.8943 % ||T1||/||T2|| : 0.0325 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 | 40 | | -0.010157 | | 3 3 | 1 1 | 47 | | 0.010157 | | 6 6 | 1 1 | 82 | | 0.018662 | | 7 7 | 1 1 | 89 | | -0.018662 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.616874 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.616874 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.301966 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.301966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.006503 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2831 % Double Excitation Contribution : 99.7169 % ||T1||/||T2|| : 0.0533 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 | 40 | | -0.011550 | | 3 3 | 1 1 | 47 | | -0.011550 | | 5 5 | 1 2 | 68 | | -0.040727 | | 6 6 | 1 1 | 82 | | 0.018814 | | 7 7 | 1 1 | 89 | | 0.018814 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.601404 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.601404 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.328658 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.328658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.010641 Printed all double excitations greater than 0.199717 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347811 9.464409 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347804 9.464226 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.984931948534069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1058 % Double Excitation Contribution : 99.8942 % ||T1||/||T2|| : 0.0326 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 | 40 | | -0.010161 | | 3 3 | 1 1 | 47 | | 0.010161 | | 6 6 | 1 1 | 82 | | 0.018676 | | 7 7 | 1 1 | 89 | | -0.018676 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.616803 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.616803 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.302089 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.302089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.006507 Printed all double excitations greater than 0.199894 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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= 1.054868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8733950105 23.7662871968 2 0.9967943180 27.1241531665 3 1.0522420833 28.6329636116 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.459340872166280 @@ 1 2 -198.335941564589831 @@ 1 3 -198.280493799289900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4790 % Double Excitation Contribution (+/-): 0.2710 % / 2.2500 % ||T1||/||T2|| : 6.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.958054 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.080635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4842 % Double Excitation Contribution (+/-): 0.4046 % / 1.1112 % ||T1||/||T2|| : 8.0606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.402027 | | 2 2 | 1 1 | 40 | | -0.493918 | | 3 3 | 1 1 | 47 | | -0.493918 | | 6 6 | 1 1 | 82 | | -0.388522 | | 7 7 | 1 1 | 89 | | -0.388522 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.032865 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.032865 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.037033 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.037033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0838 % Double Excitation Contribution (+/-): 0.3369 % / 1.5793 % ||T1||/||T2|| : 7.1545 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 | 40 | | -0.577236 | | 3 3 | 1 1 | 47 | | 0.577242 | | 6 6 | 1 1 | 82 | | -0.394597 | | 7 7 | 1 1 | 89 | | 0.394600 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.037239 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.037239 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.051753 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.051753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027685 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= 1.052242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.873396 23.766316 2 0.996792 27.124101 3 1.052238 28.632864 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.280497457589433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4790 % Double Excitation Contribution (+/-): 0.2710 % / 2.2500 % ||T1||/||T2|| : 6.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.958053 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.080635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4842 % Double Excitation Contribution (+/-): 0.4046 % / 1.1112 % ||T1||/||T2|| : 8.0606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.402027 | | 2 2 | 1 1 | 40 | | -0.493918 | | 3 3 | 1 1 | 47 | | -0.493918 | | 6 6 | 1 1 | 82 | | -0.388522 | | 7 7 | 1 1 | 89 | | -0.388522 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.032865 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.032865 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.037033 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.037033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0838 % Double Excitation Contribution (+/-): 0.3369 % / 1.5793 % ||T1||/||T2|| : 7.1545 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 | 40 | | -0.577236 | | 3 3 | 1 1 | 47 | | 0.577242 | | 6 6 | 1 1 | 82 | | -0.394597 | | 7 7 | 1 1 | 89 | | 0.394600 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.037239 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.037239 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.051753 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.051753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027685 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= 0.996792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.873557 23.770696 2 0.996827 27.125035 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.335909162273765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4891 % Double Excitation Contribution (+/-): 0.2701 % / 2.2409 % ||T1||/||T2|| : 6.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.958050 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.080465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4940 % Double Excitation Contribution (+/-): 0.4028 % / 1.1032 % ||T1||/||T2|| : 8.0871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.401580 | | 2 2 | 1 1 | 40 | | -0.494024 | | 3 3 | 1 1 | 47 | | -0.494024 | | 6 6 | 1 1 | 82 | | -0.388648 | | 7 7 | 1 1 | 89 | | -0.388648 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.032638 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.032638 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.036918 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.036918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024544 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.873557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.873883 23.779559 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.873883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.873883 23.779555 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 -198.458853274398450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5095 % Double Excitation Contribution (+/-): 0.2677 % / 2.2228 % ||T1||/||T2|| : 6.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.958039 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.080153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031563 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.947111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1599401255 4.3521922061 2 0.7696268565 20.9426120914 3 0.9414513212 25.6181936165 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.172795757110549 @@ 2 2 -198.563109026095418 @@ 2 3 -198.391284561416398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4364 % Double Excitation Contribution : 9.5636 % ||T1||/||T2|| : 3.0751 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 | 52 | | 0.942836 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.259162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190196 Printed all double excitations greater than 0.061850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1217 % Double Excitation Contribution : 93.8783 % ||T1||/||T2|| : 0.2554 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 | 23 | | -0.074457 | | 5 6 | 1 1 | 52 | | 0.223799 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.923465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.049484 Printed all double excitations greater than 0.193782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1605 % Double Excitation Contribution : 7.8395 % ||T1||/||T2|| : 3.4287 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 | 22 | | 0.258864 | | 5 6 | 2 1 | 53 | | 0.914667 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.081382 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056299 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.057470 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.122981 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.069832 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.060184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192000 Printed all double excitations greater than 0.055998 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= 0.941451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159954 4.352569 2 0.769809 20.947570 3 0.941459 25.618398 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.391277062537199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4401 % Double Excitation Contribution : 9.5599 % ||T1||/||T2|| : 3.0758 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 | 52 | | 0.942856 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.259093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190200 Printed all double excitations greater than 0.061838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1216 % Double Excitation Contribution : 93.8784 % ||T1||/||T2|| : 0.2554 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 | 23 | | -0.074486 | | 5 6 | 1 1 | 52 | | 0.223770 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.923454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.049484 Printed all double excitations greater than 0.193782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1639 % Double Excitation Contribution : 7.8361 % ||T1||/||T2|| : 3.4295 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 | 22 | | 0.258835 | | 5 6 | 2 1 | 53 | | 0.914697 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.081368 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056284 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.057448 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.122946 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.069814 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.060154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055986 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= 0.769809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160393 4.364521 2 0.775099 21.091514 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= 0.775099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160381 4.364195 2 0.774942 21.087256 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= 0.774942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160382 4.364204 2 0.774947 21.087385 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.557788731857698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5520 % Double Excitation Contribution : 9.4480 % ||T1||/||T2|| : 3.0958 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 | 52 | | 0.943459 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.257189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190318 Printed all double excitations greater than 0.061475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1255 % Double Excitation Contribution : 93.8745 % ||T1||/||T2|| : 0.2554 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 | 23 | | -0.075418 | | 5 6 | 1 1 | 52 | | 0.222975 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.922934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.049499 Printed all double excitations greater than 0.193778 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161787 4.402461 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161785 4.402389 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.170951045011662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8833 % Double Excitation Contribution : 9.1167 % ||T1||/||T2|| : 3.1574 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 | 52 | | 0.945240 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.251444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190665 Printed all double excitations greater than 0.060388 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.910511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178747038 3.2075338529 2 0.7123885298 19.3850779904 3 0.9067083953 24.6727905122 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.214861178858939 @@ 2 2 -198.620347352856442 @@ 2 3 -198.426027487280948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9470 % Double Excitation Contribution (+/-): 0.2046 % / 1.8485 % ||T1||/||T2|| : 6.9071 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 | 52 | | 0.979019 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.103254 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6257 % Double Excitation Contribution (+/-): 2.9003 % / 84.4740 % ||T1||/||T2|| : 0.3801 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 | 23 | | -0.138750 | | 1 2 | 4 1 | 25 | | -0.088780 | | 5 6 | 1 1 | 52 | | 0.300138 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.885992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.071065 Printed all double excitations greater than 0.186948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6983 % Double Excitation Contribution (+/-): 0.3938 % / 1.9079 % ||T1||/||T2|| : 6.5151 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 | 22 | | 0.512779 | | 5 6 | 2 1 | 53 | | 0.831893 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.058871 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.030613 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.039440 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034991 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.044228 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.033381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030343 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= 0.906708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117879 3.207653 2 0.712514 19.388500 3 0.906702 24.672605 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.426034303713834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9474 % Double Excitation Contribution (+/-): 0.2046 % / 1.8480 % ||T1||/||T2|| : 6.9078 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 | 52 | | 0.979021 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.103235 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6264 % Double Excitation Contribution (+/-): 2.9006 % / 84.4730 % ||T1||/||T2|| : 0.3801 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 | 23 | | -0.138785 | | 1 2 | 4 1 | 25 | | -0.088794 | | 5 6 | 1 1 | 52 | | 0.300125 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.885977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.071067 Printed all double excitations greater than 0.186948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6983 % Double Excitation Contribution (+/-): 0.3938 % / 1.9079 % ||T1||/||T2|| : 6.5151 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 | 22 | | 0.512779 | | 5 6 | 2 1 | 53 | | 0.831895 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.058871 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.030613 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.039440 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034990 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.044227 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.033381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030343 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= 0.712514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118261 3.218035 2 0.718597 19.554031 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= 0.718597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118253 3.217839 2 0.718416 19.549087 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= 0.718416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118253 3.217841 2 0.718421 19.549229 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.614314909228341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9725 % Double Excitation Contribution (+/-): 0.2038 % / 1.8237 % ||T1||/||T2|| : 6.9514 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 | 52 | | 0.979173 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.102322 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6898 % Double Excitation Contribution (+/-): 2.9082 % / 84.4019 % ||T1||/||T2|| : 0.3812 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 | 23 | | -0.141128 | | 1 2 | 4 1 | 25 | | -0.089103 | | 5 6 | 1 1 | 52 | | 0.299252 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.884913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.071246 Printed all double excitations greater than 0.186880 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119314 3.246700 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119314 3.246697 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 -199.213421975945550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0354 % Double Excitation Contribution (+/-): 0.2018 % / 1.7627 % ||T1||/||T2|| : 7.0641 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 | 52 | | 0.979554 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.099990 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028033 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.947111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1599401255 4.3521922061 2 0.7696268565 20.9426120914 3 0.9414513212 25.6181936165 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.172795757110549 @@ 3 2 -198.563109026095447 @@ 3 3 -198.391284561416398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4364 % Double Excitation Contribution : 9.5636 % ||T1||/||T2|| : 3.0751 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 | 55 | | 0.942836 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.259162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190196 Printed all double excitations greater than 0.061850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1217 % Double Excitation Contribution : 93.8783 % ||T1||/||T2|| : 0.2554 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 | 26 | | -0.074457 | | 5 7 | 1 1 | 55 | | 0.223799 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.923465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.049484 Printed all double excitations greater than 0.193782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1605 % Double Excitation Contribution : 7.8395 % ||T1||/||T2|| : 3.4287 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 | 25 | | 0.258864 | | 5 7 | 2 1 | 56 | | 0.914667 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.057470 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056299 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.081382 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.122981 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.060184 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.069832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192000 Printed all double excitations greater than 0.055998 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= 0.941451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159954 4.352569 2 0.769809 20.947570 3 0.941459 25.618398 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.391277062537227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4401 % Double Excitation Contribution : 9.5599 % ||T1||/||T2|| : 3.0758 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 | 55 | | 0.942856 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.259093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190200 Printed all double excitations greater than 0.061838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1216 % Double Excitation Contribution : 93.8784 % ||T1||/||T2|| : 0.2554 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 | 26 | | -0.074486 | | 5 7 | 1 1 | 55 | | 0.223770 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.923454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.049484 Printed all double excitations greater than 0.193782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1639 % Double Excitation Contribution : 7.8361 % ||T1||/||T2|| : 3.4295 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 | 25 | | 0.258835 | | 5 7 | 2 1 | 56 | | 0.914697 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.057448 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056284 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.081368 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.122946 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.060154 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.069814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055986 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= 0.769809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160393 4.364521 2 0.775099 21.091514 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= 0.775099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160381 4.364195 2 0.774942 21.087256 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= 0.774942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160382 4.364204 2 0.774947 21.087385 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.557788731857727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5520 % Double Excitation Contribution : 9.4480 % ||T1||/||T2|| : 3.0958 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 | 55 | | 0.943459 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.257189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190318 Printed all double excitations greater than 0.061475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1255 % Double Excitation Contribution : 93.8745 % ||T1||/||T2|| : 0.2554 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 | 26 | | -0.075418 | | 5 7 | 1 1 | 55 | | 0.222975 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.922934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.049499 Printed all double excitations greater than 0.193778 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161787 4.402461 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161785 4.402389 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.170951045011662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8833 % Double Excitation Contribution : 9.1167 % ||T1||/||T2|| : 3.1574 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 | 55 | | 0.945240 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.251444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190665 Printed all double excitations greater than 0.060388 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.910511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178747038 3.2075338529 2 0.7123885298 19.3850779904 3 0.9067083953 24.6727905122 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.214861178858939 @@ 3 2 -198.620347352856470 @@ 3 3 -198.426027487280976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9470 % Double Excitation Contribution (+/-): 0.2046 % / 1.8485 % ||T1||/||T2|| : 6.9071 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 | 55 | | 0.979019 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.103254 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6257 % Double Excitation Contribution (+/-): 2.9003 % / 84.4740 % ||T1||/||T2|| : 0.3801 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 | 26 | | -0.138750 | | 1 3 | 4 1 | 28 | | -0.088780 | | 5 7 | 1 1 | 55 | | 0.300138 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.885992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.071065 Printed all double excitations greater than 0.186948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6983 % Double Excitation Contribution (+/-): 0.3938 % / 1.9079 % ||T1||/||T2|| : 6.5151 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 | 25 | | 0.512779 | | 5 7 | 2 1 | 56 | | 0.831893 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.030613 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.058871 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.039440 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034991 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.044228 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.033381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030343 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= 0.906708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117879 3.207653 2 0.712514 19.388500 3 0.906702 24.672605 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.426034303713834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9474 % Double Excitation Contribution (+/-): 0.2046 % / 1.8480 % ||T1||/||T2|| : 6.9078 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 | 55 | | 0.979021 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.103235 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6264 % Double Excitation Contribution (+/-): 2.9006 % / 84.4730 % ||T1||/||T2|| : 0.3801 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 | 26 | | -0.138785 | | 1 3 | 4 1 | 28 | | -0.088794 | | 5 7 | 1 1 | 55 | | 0.300125 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.885977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.071067 Printed all double excitations greater than 0.186948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6983 % Double Excitation Contribution (+/-): 0.3938 % / 1.9079 % ||T1||/||T2|| : 6.5151 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 | 25 | | 0.512779 | | 5 7 | 2 1 | 56 | | 0.831895 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.030613 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.058871 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.039440 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034990 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.044227 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.033381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030343 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= 0.712514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118261 3.218035 2 0.718597 19.554031 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= 0.718597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118253 3.217839 2 0.718416 19.549087 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= 0.718416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118253 3.217841 2 0.718421 19.549229 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.614314909228341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9725 % Double Excitation Contribution (+/-): 0.2038 % / 1.8237 % ||T1||/||T2|| : 6.9514 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 | 55 | | 0.979173 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.102322 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6898 % Double Excitation Contribution (+/-): 2.9082 % / 84.4019 % ||T1||/||T2|| : 0.3812 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 | 26 | | -0.141128 | | 1 3 | 4 1 | 28 | | -0.089103 | | 5 7 | 1 1 | 55 | | 0.299252 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.884913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.071246 Printed all double excitations greater than 0.186880 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119314 3.246700 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119314 3.246697 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 -199.213421975945550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0354 % Double Excitation Contribution (+/-): 0.2018 % / 1.7627 % ||T1||/||T2|| : 7.0641 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 | 55 | | 0.979554 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.099990 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028033 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 1.092361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3259503566 8.8695603855 2 0.7537241678 20.5098779195 3 1.0842410802 29.5037006086 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.006785526077692 @@ 4 2 -198.579011714784798 @@ 4 3 -198.248494802464734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0493 % Double Excitation Contribution : 99.9507 % ||T1||/||T2|| : 0.0222 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 | 17 | | 0.006746 | | 3 2 | 1 1 | 10 | | 0.006746 | | 6 7 | 1 1 | 37 | | -0.012710 | | 7 6 | 1 1 | 30 | | -0.012710 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.894715 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.413022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.004440 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1947 % Double Excitation Contribution : 99.8053 % ||T1||/||T2|| : 0.0442 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 | 17 | | 0.027518 | | 3 2 | 1 1 | 10 | | 0.027518 | | 6 7 | 1 1 | 37 | | 0.012304 | | 7 6 | 1 1 | 30 | | 0.012304 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.408545 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.890051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.008826 Printed all double excitations greater than 0.199805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0187 % Double Excitation Contribution : 84.9813 % ||T1||/||T2|| : 0.4204 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 | 17 | | 0.236313 | | 3 2 | 1 1 | 10 | | -0.236313 | | 6 7 | 1 1 | 37 | | 0.138171 | | 7 6 | 1 1 | 30 | | -0.138171 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.430131 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.430131 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.456281 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.456281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.077508 Printed all double excitations greater than 0.184371 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= 1.084241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326236 8.877345 2 0.754339 20.526602 3 1.084435 29.508969 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= 1.084435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326230 8.877160 2 0.754324 20.526204 3 1.084430 29.508846 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.248305712858695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0494 % Double Excitation Contribution : 99.9506 % ||T1||/||T2|| : 0.0222 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 | 17 | | 0.006750 | | 3 2 | 1 1 | 10 | | 0.006750 | | 6 7 | 1 1 | 37 | | -0.012720 | | 7 6 | 1 1 | 30 | | -0.012720 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.894569 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.413328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.004443 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1955 % Double Excitation Contribution : 99.8045 % ||T1||/||T2|| : 0.0443 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 | 17 | | 0.027574 | | 3 2 | 1 1 | 10 | | 0.027574 | | 6 7 | 1 1 | 37 | | 0.012339 | | 7 6 | 1 1 | 30 | | 0.012339 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.408812 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.889874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.008844 Printed all double excitations greater than 0.199804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9004 % Double Excitation Contribution : 84.0996 % ||T1||/||T2|| : 0.4348 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 | 17 | | 0.243133 | | 3 2 | 1 1 | 10 | | -0.243133 | | 6 7 | 1 1 | 37 | | 0.142203 | | 7 6 | 1 1 | 30 | | -0.142203 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.427877 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.427877 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.453610 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.453610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.079751 Printed all double excitations greater than 0.183412 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= 0.754324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336852 9.166203 2 0.776584 21.131921 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= 0.776584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336191 9.148218 2 0.775232 21.095137 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= 0.775232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336231 9.149317 2 0.775315 21.097391 Converged root to diff. -0.000083 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.557421002288891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0517 % Double Excitation Contribution : 99.9483 % ||T1||/||T2|| : 0.0227 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 | 17 | | 0.007012 | | 3 2 | 1 1 | 10 | | 0.007012 | | 6 7 | 1 1 | 37 | | -0.013033 | | 7 6 | 1 1 | 30 | | -0.013033 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.889589 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.423408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.004548 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2375 % Double Excitation Contribution : 99.7625 % ||T1||/||T2|| : 0.0488 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 | 17 | | 0.030276 | | 3 2 | 1 1 | 10 | | 0.030276 | | 6 7 | 1 1 | 37 | | 0.014261 | | 7 6 | 1 1 | 30 | | 0.014261 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.417294 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.883906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.009747 Printed all double excitations greater than 0.199762 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348087 9.471941 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347796 9.464013 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347803 9.464209 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.984932600636256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0544 % Double Excitation Contribution : 99.9456 % ||T1||/||T2|| : 0.0233 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 | 17 | | 0.007290 | | 3 2 | 1 1 | 10 | | 0.007290 | | 6 7 | 1 1 | 37 | | -0.013390 | | 7 6 | 1 1 | 30 | | -0.013390 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.884586 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.433273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.004666 Printed all double excitations greater than 0.199946 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 1.054864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3077048046 8.3730736607 2 0.6804815359 18.5168445206 3 1.0522421607 28.6329657168 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.025031078049324 @@ 4 2 -198.652254346749316 @@ 4 3 -198.280493721926035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1846 % Double Excitation Contribution (+/-): 0.0917 % / 99.7237 % ||T1||/||T2|| : 0.0430 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 | 17 | | 0.011036 | | 3 2 | 1 1 | 10 | | -0.011036 | | 6 7 | 1 1 | 37 | | -0.025310 | | 7 6 | 1 1 | 30 | | 0.025310 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.925741 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.333850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.008593 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5552 % Double Excitation Contribution (+/-): 0.0974 % / 99.3475 % ||T1||/||T2|| : 0.0747 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 | 17 | | 0.047638 | | 3 2 | 1 1 | 10 | | -0.047638 | | 6 7 | 1 1 | 37 | | 0.016505 | | 7 6 | 1 1 | 30 | | -0.016505 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.329177 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.920802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.014902 Printed all double excitations greater than 0.199444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0838 % Double Excitation Contribution (+/-): 0.3368 % / 1.5793 % ||T1||/||T2|| : 7.1545 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 | 17 | | -0.577240 | | 3 2 | 1 1 | 10 | | -0.577240 | | 6 7 | 1 1 | 37 | | -0.394598 | | 7 6 | 1 1 | 30 | | -0.394598 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.037240 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.037240 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.051752 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.051752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027685 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= 1.052242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307808 8.375892 2 0.680672 18.522036 3 1.052239 28.632866 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.280497375714873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1846 % Double Excitation Contribution (+/-): 0.0917 % / 99.7237 % ||T1||/||T2|| : 0.0430 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 | 17 | | 0.011038 | | 3 2 | 1 1 | 10 | | -0.011038 | | 6 7 | 1 1 | 37 | | -0.025309 | | 7 6 | 1 1 | 30 | | 0.025309 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.925685 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.334002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.008593 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5556 % Double Excitation Contribution (+/-): 0.0974 % / 99.3470 % ||T1||/||T2|| : 0.0747 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 | 17 | | 0.047656 | | 3 2 | 1 1 | 10 | | -0.047656 | | 6 7 | 1 1 | 37 | | 0.016516 | | 7 6 | 1 1 | 30 | | -0.016516 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.329320 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.920738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.014908 Printed all double excitations greater than 0.199444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0838 % Double Excitation Contribution (+/-): 0.3368 % / 1.5793 % ||T1||/||T2|| : 7.1545 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 | 17 | | -0.577240 | | 3 2 | 1 1 | 10 | | -0.577240 | | 6 7 | 1 1 | 37 | | -0.394598 | | 7 6 | 1 1 | 30 | | -0.394598 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.037240 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.037240 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.051752 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.051752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027685 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= 0.680672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320981 8.734342 2 0.704657 19.174701 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= 0.704657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320212 8.713416 2 0.703276 19.137100 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= 0.703276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320257 8.714627 2 0.703355 19.139268 Converged root to diff. -0.000080 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.629380697933783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1957 % Double Excitation Contribution (+/-): 0.0912 % / 99.7131 % ||T1||/||T2|| : 0.0443 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 | 17 | | 0.011580 | | 3 2 | 1 1 | 10 | | -0.011580 | | 6 7 | 1 1 | 37 | | -0.026133 | | 7 6 | 1 1 | 30 | | 0.026133 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.919013 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.350934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.008847 Printed all double excitations greater than 0.199804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6709 % Double Excitation Contribution (+/-): 0.0969 % / 99.2322 % ||T1||/||T2|| : 0.0822 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 | 17 | | 0.052112 | | 3 2 | 1 1 | 10 | | -0.052112 | | 6 7 | 1 1 | 37 | | 0.019891 | | 7 6 | 1 1 | 30 | | -0.019891 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.344375 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.912762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.016382 Printed all double excitations greater than 0.199328 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331493 9.020383 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331192 9.012194 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331200 9.012414 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.001535737554150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2053 % Double Excitation Contribution (+/-): 0.0908 % / 99.7039 % ||T1||/||T2|| : 0.0454 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 | 17 | | 0.012041 | | 3 2 | 1 1 | 10 | | -0.012041 | | 6 7 | 1 1 | 37 | | -0.026822 | | 7 6 | 1 1 | 30 | | 0.026822 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.913711 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.363788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.009063 Printed all double excitations greater than 0.199795 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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= 0.986600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5406309511 14.7113165263 2 0.7082013340 19.2711385985 3 0.7705770895 20.9684692456 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.792104931525301 @@ 5 2 -198.624534548590248 @@ 5 3 -198.562158793136319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2835 % Double Excitation Contribution : 6.7165 % ||T1||/||T2|| : 3.7268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.922493 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.127703 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.107481 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.107481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.193167 Printed all double excitations greater than 0.051832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2094 % Double Excitation Contribution : 99.7906 % ||T1||/||T2|| : 0.0458 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 | 83 | | -0.027615 | | 3 7 | 1 1 | 90 | | 0.027615 | | 6 2 | 1 1 | 43 | | -0.014746 | | 7 3 | 1 1 | 50 | | 0.014746 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.691222 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.691222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.009152 Printed all double excitations greater than 0.199791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0119 % Double Excitation Contribution : 94.9881 % ||T1||/||T2|| : 0.2297 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 | | 0.181331 | | 5 1 | 1 3 | 29 | | 0.124756 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.662044 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.662044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.044775 Printed all double excitations greater than 0.194924 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= 0.770577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542810 14.770619 2 0.723595 19.690031 3 0.783844 21.329493 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= 0.783844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542686 14.767244 2 0.722714 19.666052 3 0.783085 21.308823 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= 0.783085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542693 14.767427 2 0.722765 19.667434 3 0.783129 21.310013 Converged root to diff. -0.000044 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.549607296779499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4373 % Double Excitation Contribution : 6.5627 % ||T1||/||T2|| : 3.7733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.922377 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.128236 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.103436 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.103436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193326 Printed all double excitations greater than 0.051235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2437 % Double Excitation Contribution : 99.7563 % ||T1||/||T2|| : 0.0494 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 | 83 | | -0.030129 | | 3 7 | 1 1 | 90 | | 0.030129 | | 6 2 | 1 1 | 43 | | -0.015561 | | 7 3 | 1 1 | 50 | | 0.015561 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.690303 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.690303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.009872 Printed all double excitations greater than 0.199756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0199 % Double Excitation Contribution : 94.9801 % ||T1||/||T2|| : 0.2299 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 | | 0.186137 | | 5 1 | 1 3 | 29 | | 0.116976 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.661289 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.661289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.044810 Printed all double excitations greater than 0.194916 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= 0.722765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543246 14.782463 2 0.726709 19.774746 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= 0.726709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543212 14.781551 2 0.726455 19.767856 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= 0.726455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543214 14.781610 2 0.726472 19.768300 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.606264201600311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4763 % Double Excitation Contribution : 6.5237 % ||T1||/||T2|| : 3.7853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.922332 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.128347 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.102406 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.102406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.193366 Printed all double excitations greater than 0.051083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2531 % Double Excitation Contribution : 99.7469 % ||T1||/||T2|| : 0.0504 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 | 83 | | -0.030782 | | 3 7 | 1 1 | 90 | | 0.030782 | | 6 2 | 1 1 | 43 | | -0.015785 | | 7 3 | 1 1 | 50 | | 0.015785 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.690058 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.690058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.010062 Printed all double excitations greater than 0.199747 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544755 14.823534 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544743 14.823220 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.787992557207701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5787 % Double Excitation Contribution : 6.4213 % ||T1||/||T2|| : 3.8175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.922192 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.128633 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.099668 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.099668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.193472 Printed all double excitations greater than 0.050681 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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= 0.531383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2470006414 6.7212293521 2 0.3902082811 10.6181074594 3 0.3927024972 10.6859785327 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.085735241268992 @@ 5 2 -198.942527601511642 @@ 5 3 -198.940033385386386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3953 % Double Excitation Contribution (+/-): 0.1191 % / 0.4856 % ||T1||/||T2|| : 12.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.983623 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003896 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010204 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012201 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009405 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006079 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004071 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003700 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008925 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008925 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003349 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003165 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014260 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003908 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003556 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003556 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013717 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005742 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004943 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006293 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006293 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009218 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005380 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003396 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003396 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011451 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010512 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005559 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007248 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004442 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003223 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004731 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003401 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005407 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006690 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003251 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003748 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004047 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007066 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004047 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007066 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004731 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003401 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003989 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005407 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006690 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003251 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003748 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005589 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003361 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.008229 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005583 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003939 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005010 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003540 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005583 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003939 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005010 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003540 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004027 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003517 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005187 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004648 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006271 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003892 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005222 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003637 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004477 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004419 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003242 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003269 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007338 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.009529 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004648 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006271 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003892 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005222 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003637 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004477 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004419 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003242 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003269 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007338 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.009529 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003320 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003320 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008536 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003180 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003180 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004826 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004328 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010097 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003189 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004926 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003680 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011134 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004322 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005145 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005369 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003964 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003320 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003320 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003180 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008536 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003180 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004826 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004328 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010097 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003189 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004926 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003680 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011134 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004322 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005145 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005369 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.003111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2715 % Double Excitation Contribution (+/-): 0.0870 % / 99.6415 % ||T1||/||T2|| : 0.0522 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 | 83 | | -0.029435 | | 3 7 | 1 1 | 90 | | 0.029435 | | 6 2 | 1 1 | 43 | | 0.018082 | | 7 3 | 1 1 | 50 | | -0.018082 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696236 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.696236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.010420 Printed all double excitations greater than 0.199728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6847 % Double Excitation Contribution (+/-): 0.0849 % / 99.2305 % ||T1||/||T2|| : 0.0830 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 | 83 | | -0.029698 | | 3 7 | 1 1 | 90 | | -0.029698 | | 5 1 | 1 3 | 29 | | -0.061415 | | 6 2 | 1 1 | 43 | | 0.018070 | | 7 3 | 1 1 | 50 | | 0.018070 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.694724 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.016549 Printed all double excitations greater than 0.199314 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= 0.392702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247203 6.726726 2 0.393233 10.700416 3 0.395711 10.767836 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= 0.395711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247199 6.726635 2 0.393169 10.698682 3 0.395647 10.766112 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.937088544849502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3974 % Double Excitation Contribution (+/-): 0.1189 % / 0.4837 % ||T1||/||T2|| : 12.8430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.983629 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003895 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010187 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012179 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009399 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006076 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004067 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003699 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008918 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008918 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003345 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003167 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014248 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003900 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003555 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003555 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013677 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005730 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004943 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006281 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006281 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009210 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005373 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003392 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003392 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011436 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010507 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005557 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007236 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004437 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003220 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004718 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003396 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005394 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006676 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003246 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003743 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004048 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007062 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004048 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007062 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004718 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003396 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003985 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005394 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006676 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003246 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003743 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005590 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003363 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.008213 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005585 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003933 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005010 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003544 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005585 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003933 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005010 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003544 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004027 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003520 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005186 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004639 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006267 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003890 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005226 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003637 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004482 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004417 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003241 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003268 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007327 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.009517 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004639 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006267 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003890 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005226 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003637 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004482 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004417 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003241 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003268 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007327 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.009517 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003319 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003319 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008516 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003179 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003179 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004819 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004325 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010072 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003189 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004916 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003678 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010911 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004282 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005131 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005364 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003961 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003319 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003319 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003179 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008516 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003179 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004819 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004325 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010072 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003189 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004916 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003678 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010911 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004282 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005131 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005364 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.003105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2759 % Double Excitation Contribution (+/-): 0.0868 % / 99.6373 % ||T1||/||T2|| : 0.0526 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 | 83 | | -0.029733 | | 3 7 | 1 1 | 90 | | 0.029733 | | 6 2 | 1 1 | 43 | | 0.018201 | | 7 3 | 1 1 | 50 | | -0.018201 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696205 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.696205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.010506 Printed all double excitations greater than 0.199724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6766 % Double Excitation Contribution (+/-): 0.0847 % / 99.2388 % ||T1||/||T2|| : 0.0825 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 | 83 | | -0.030018 | | 3 7 | 1 1 | 90 | | -0.030018 | | 5 1 | 1 3 | 29 | | -0.060341 | | 6 2 | 1 1 | 43 | | 0.018173 | | 7 3 | 1 1 | 50 | | 0.018173 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.694738 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.016451 Printed all double excitations greater than 0.199322 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= 0.393169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247202 6.726711 2 0.393223 10.700147 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.939512704934202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3974 % Double Excitation Contribution (+/-): 0.1189 % / 0.4837 % ||T1||/||T2|| : 12.8430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.983629 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003895 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010187 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012179 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009399 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006076 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004067 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003699 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008918 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008918 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003345 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003167 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014248 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003900 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003555 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003555 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013677 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005730 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004943 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006281 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006281 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009210 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005373 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003392 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003392 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011436 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010507 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005557 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007236 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004437 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003220 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004718 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003396 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005394 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006676 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003246 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003743 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004048 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007062 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004048 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007062 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004718 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003396 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003985 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005394 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006676 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003246 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003743 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005590 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003363 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.008213 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005585 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003933 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005010 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003544 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005585 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003933 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005010 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003544 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004027 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003520 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005186 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004639 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006267 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003890 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005226 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003637 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004482 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004417 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003241 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003268 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007327 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.009517 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004639 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006267 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003890 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005226 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003637 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004482 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004417 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003241 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003268 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007327 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.009517 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003319 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003319 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008516 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003179 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003179 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004819 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004325 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010072 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003189 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004916 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003678 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010911 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004282 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005131 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005364 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003961 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003319 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003319 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003179 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008516 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003179 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004819 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004325 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010072 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003189 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004916 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003678 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010911 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004282 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005131 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005364 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.003105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2759 % Double Excitation Contribution (+/-): 0.0868 % / 99.6373 % ||T1||/||T2|| : 0.0526 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 | 83 | | -0.029733 | | 3 7 | 1 1 | 90 | | 0.029733 | | 6 2 | 1 1 | 43 | | 0.018201 | | 7 3 | 1 1 | 50 | | -0.018201 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696205 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.696205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.010506 Printed all double excitations greater than 0.199724 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247403 6.732182 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247403 6.732176 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 -199.085332946054308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3989 % Double Excitation Contribution (+/-): 0.1187 % / 0.4824 % ||T1||/||T2|| : 12.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.983630 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003894 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010167 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012156 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009393 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006072 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004064 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003698 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008910 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008910 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003340 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003168 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014234 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003892 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003554 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003554 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013630 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005718 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004943 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006269 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006269 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009199 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005366 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003387 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003387 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011419 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010502 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005553 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007223 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004432 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003217 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004704 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003391 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005382 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006662 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003240 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003738 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004047 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007060 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004047 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007060 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004704 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003391 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003981 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005382 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006662 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003240 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003738 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005591 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003364 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.008196 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005583 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003928 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005010 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003548 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005583 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003928 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005010 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003548 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004028 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003523 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005187 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004629 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006263 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003888 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005229 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003637 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004486 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004415 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003239 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003267 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007316 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.009507 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004629 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006263 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003888 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005229 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003637 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004486 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004415 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003239 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003267 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007316 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.009507 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003319 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003319 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008492 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003178 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003178 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004813 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004321 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010042 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003189 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004906 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003677 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010845 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004255 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005119 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005358 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003958 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003319 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003319 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003178 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008492 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003178 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004813 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004321 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010042 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003189 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004906 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003677 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010845 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004255 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005119 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005358 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.003101 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.869166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2591606545 7.0521201411 2 0.6734063093 18.3243178111 3 0.8672017679 23.5977604944 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.073575228150332 @@ 6 2 -198.659329573355251 @@ 6 3 -198.465534114708760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6305 % Double Excitation Contribution : 20.3695 % ||T1||/||T2|| : 1.9772 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 | 22 | | 0.884962 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.411098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.178472 Printed all double excitations greater than 0.090265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6107 % Double Excitation Contribution : 84.3893 % ||T1||/||T2|| : 0.4301 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 | 54 | | -0.081619 | | 5 2 | 1 1 | 22 | | 0.378100 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.879185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.079021 Printed all double excitations greater than 0.183727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8584 % Double Excitation Contribution : 7.1416 % ||T1||/||T2|| : 3.6059 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 | 53 | | 0.953647 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.154108 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.068353 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061008 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056348 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.057140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192726 Printed all double excitations greater than 0.053447 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= 0.867202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259170 7.052370 2 0.673466 18.325933 3 0.867197 23.597635 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.465538727790005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6348 % Double Excitation Contribution : 20.3652 % ||T1||/||T2|| : 1.9775 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 | 22 | | 0.884986 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.411045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.178477 Printed all double excitations greater than 0.090256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6088 % Double Excitation Contribution : 84.3912 % ||T1||/||T2|| : 0.4301 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 | 54 | | -0.081619 | | 5 2 | 1 1 | 22 | | 0.378076 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.879196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.079016 Printed all double excitations greater than 0.183729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8584 % Double Excitation Contribution : 7.1416 % ||T1||/||T2|| : 3.6059 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 | 53 | | 0.953647 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.154108 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.068353 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061008 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056348 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.057140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192726 Printed all double excitations greater than 0.053447 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= 0.673466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260075 7.077008 2 0.678975 18.475844 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= 0.678975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260050 7.076312 2 0.678826 18.471804 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= 0.678826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260050 7.076329 2 0.678830 18.471915 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.653905473270783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0465 % Double Excitation Contribution : 19.9535 % ||T1||/||T2|| : 2.0029 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 | 22 | | 0.887302 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.406217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.178937 Printed all double excitations greater than 0.089339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4431 % Double Excitation Contribution : 84.5569 % ||T1||/||T2|| : 0.4274 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 | 54 | | -0.082784 | | 5 2 | 1 1 | 22 | | 0.375499 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.879722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.078595 Printed all double excitations greater than 0.183910 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261800 7.123948 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261794 7.123771 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.070942107153229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8058 % Double Excitation Contribution : 19.1942 % ||T1||/||T2|| : 2.0518 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 | 22 | | 0.891555 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.397178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.179784 Printed all double excitations greater than 0.087622 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.845087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2411762952 6.5627408317 2 0.5916546060 16.0997408045 3 0.8434759039 22.9521468927 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.091559587404930 @@ 6 2 -198.741081276590904 @@ 6 3 -198.489259978736243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9679 % Double Excitation Contribution (+/-): 0.1562 % / 3.8759 % ||T1||/||T2|| : 4.8786 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 | 22 | | 0.969600 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.174722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4512 % Double Excitation Contribution (+/-): 1.9921 % / 68.5567 % ||T1||/||T2|| : 0.6461 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 | 54 | | -0.145679 | | 5 2 | 1 1 | 22 | | 0.505513 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.795330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.108538 Printed all double excitations greater than 0.167987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7162 % Double Excitation Contribution (+/-): 0.6043 % / 1.6795 % ||T1||/||T2|| : 6.5411 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 | 53 | | 0.966783 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.074723 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.055800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030225 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= 0.843476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241178 6.562798 2 0.591705 16.101121 3 0.843469 22.951958 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.489266907410951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9686 % Double Excitation Contribution (+/-): 0.1562 % / 3.8752 % ||T1||/||T2|| : 4.8791 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 | 22 | | 0.969603 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.174699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4502 % Double Excitation Contribution (+/-): 1.9921 % / 68.5577 % ||T1||/||T2|| : 0.6461 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 | 54 | | -0.145679 | | 5 2 | 1 1 | 22 | | 0.505503 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.795336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.108536 Printed all double excitations greater than 0.167988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7162 % Double Excitation Contribution (+/-): 0.6043 % / 1.6795 % ||T1||/||T2|| : 6.5411 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 | 53 | | 0.966783 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.074723 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.055800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030225 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= 0.591705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241969 6.584304 2 0.599371 16.309710 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= 0.599371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241952 6.583853 2 0.599152 16.303751 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= 0.599152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241952 6.583861 2 0.599158 16.303916 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.733577966141780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0968 % Double Excitation Contribution (+/-): 0.1562 % / 3.7470 % ||T1||/||T2|| : 4.9619 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 | 22 | | 0.970295 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.171205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196058 Printed all double excitations greater than 0.039513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1721 % Double Excitation Contribution (+/-): 1.9998 % / 68.8281 % ||T1||/||T2|| : 0.6418 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 | 54 | | -0.148852 | | 5 2 | 1 1 | 22 | | 0.501471 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.796427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.108022 Printed all double excitations greater than 0.168319 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242960 6.611269 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242960 6.611278 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 -199.089775865576939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2479 % Double Excitation Contribution (+/-): 0.1563 % / 3.5957 % ||T1||/||T2|| : 5.0648 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 | 22 | | 0.971106 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.166984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038740 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.869166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2591606545 7.0521201411 2 0.6734063093 18.3243178111 3 0.8672017679 23.5977604944 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.073575228150361 @@ 7 2 -198.659329573355251 @@ 7 3 -198.465534114708760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6305 % Double Excitation Contribution : 20.3695 % ||T1||/||T2|| : 1.9772 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 | 25 | | 0.884962 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.411098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.178472 Printed all double excitations greater than 0.090265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6107 % Double Excitation Contribution : 84.3893 % ||T1||/||T2|| : 0.4301 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 | 57 | | -0.081619 | | 5 3 | 1 1 | 25 | | 0.378100 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.879185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.079021 Printed all double excitations greater than 0.183727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8584 % Double Excitation Contribution : 7.1416 % ||T1||/||T2|| : 3.6059 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 | 56 | | 0.953647 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.154108 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.068353 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061008 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.057140 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192726 Printed all double excitations greater than 0.053447 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= 0.867202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259170 7.052370 2 0.673466 18.325933 3 0.867197 23.597635 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.465538727790033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6348 % Double Excitation Contribution : 20.3652 % ||T1||/||T2|| : 1.9775 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 | 25 | | 0.884986 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.411045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.178477 Printed all double excitations greater than 0.090256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6088 % Double Excitation Contribution : 84.3912 % ||T1||/||T2|| : 0.4301 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 | 57 | | -0.081619 | | 5 3 | 1 1 | 25 | | 0.378076 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.879196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.079016 Printed all double excitations greater than 0.183729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8584 % Double Excitation Contribution : 7.1416 % ||T1||/||T2|| : 3.6059 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 | 56 | | 0.953647 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.154108 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.068353 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061008 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.057140 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192726 Printed all double excitations greater than 0.053447 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= 0.673466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260075 7.077008 2 0.678975 18.475844 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= 0.678975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260050 7.076312 2 0.678826 18.471804 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= 0.678826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260050 7.076329 2 0.678830 18.471915 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.653905473270783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0465 % Double Excitation Contribution : 19.9535 % ||T1||/||T2|| : 2.0029 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 | 25 | | 0.887302 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.406217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.178937 Printed all double excitations greater than 0.089339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4431 % Double Excitation Contribution : 84.5569 % ||T1||/||T2|| : 0.4274 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 | 57 | | -0.082784 | | 5 3 | 1 1 | 25 | | 0.375499 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.879722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.078595 Printed all double excitations greater than 0.183910 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261800 7.123948 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261794 7.123771 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.070942107153257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8058 % Double Excitation Contribution : 19.1942 % ||T1||/||T2|| : 2.0518 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 | 25 | | 0.891555 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.397178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.179784 Printed all double excitations greater than 0.087622 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.845087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2411762952 6.5627408317 2 0.5916546060 16.0997408045 3 0.8434759039 22.9521468927 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.091559587404930 @@ 7 2 -198.741081276590933 @@ 7 3 -198.489259978736243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9679 % Double Excitation Contribution (+/-): 0.1562 % / 3.8759 % ||T1||/||T2|| : 4.8786 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 | 25 | | 0.969600 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.174722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4512 % Double Excitation Contribution (+/-): 1.9921 % / 68.5567 % ||T1||/||T2|| : 0.6461 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 | 57 | | -0.145679 | | 5 3 | 1 1 | 25 | | 0.505513 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.795330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.108538 Printed all double excitations greater than 0.167987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7162 % Double Excitation Contribution (+/-): 0.6043 % / 1.6795 % ||T1||/||T2|| : 6.5411 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 | 56 | | 0.966783 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.074723 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.055800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030225 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= 0.843476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241178 6.562798 2 0.591705 16.101121 3 0.843469 22.951958 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.489266907410951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9686 % Double Excitation Contribution (+/-): 0.1562 % / 3.8752 % ||T1||/||T2|| : 4.8791 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 | 25 | | 0.969603 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.174699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4502 % Double Excitation Contribution (+/-): 1.9921 % / 68.5577 % ||T1||/||T2|| : 0.6461 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 | 57 | | -0.145679 | | 5 3 | 1 1 | 25 | | 0.505503 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.795336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.108536 Printed all double excitations greater than 0.167988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7162 % Double Excitation Contribution (+/-): 0.6043 % / 1.6795 % ||T1||/||T2|| : 6.5411 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 | 56 | | 0.966783 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.074723 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.055800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030225 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= 0.591705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241969 6.584304 2 0.599371 16.309710 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= 0.599371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241952 6.583853 2 0.599152 16.303751 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= 0.599152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241952 6.583861 2 0.599158 16.303916 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.733577966141809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0968 % Double Excitation Contribution (+/-): 0.1562 % / 3.7470 % ||T1||/||T2|| : 4.9619 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 | 25 | | 0.970295 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.171205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196058 Printed all double excitations greater than 0.039513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1721 % Double Excitation Contribution (+/-): 1.9998 % / 68.8281 % ||T1||/||T2|| : 0.6418 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 | 57 | | -0.148852 | | 5 3 | 1 1 | 25 | | 0.501471 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.796427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.108022 Printed all double excitations greater than 0.168319 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242960 6.611269 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242960 6.611278 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 -199.089775865576939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2479 % Double Excitation Contribution (+/-): 0.1563 % / 3.5957 % ||T1||/||T2|| : 5.0648 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 | 25 | | 0.971106 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.166984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038740 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 0.987804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3759645505 10.2305158331 2 0.7081087417 19.2686190337 3 0.9860403689 26.8315233252 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.956771332123935 @@ 8 2 -198.624627140896109 @@ 8 3 -198.346695513708255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0624 % Double Excitation Contribution : 99.9376 % ||T1||/||T2|| : 0.0250 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 | 37 | | 0.013919 | | 3 6 | 1 1 | 30 | | -0.013919 | | 6 3 | 1 1 | 17 | | -0.008918 | | 7 2 | 1 1 | 10 | | 0.008918 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.697332 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.697332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.004998 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2092 % Double Excitation Contribution : 99.7908 % ||T1||/||T2|| : 0.0458 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 | 37 | | 0.027600 | | 3 6 | 1 1 | 30 | | 0.027600 | | 6 3 | 1 1 | 17 | | 0.014741 | | 7 2 | 1 1 | 10 | | 0.014741 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.691228 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.691228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.009147 Printed all double excitations greater than 0.199791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8477 % Double Excitation Contribution : 6.1523 % ||T1||/||T2|| : 3.9057 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 | 37 | | -0.678586 | | 3 6 | 1 1 | 30 | | 0.678523 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.111056 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.111067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193750 Printed all double excitations greater than 0.049608 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= 0.986040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376012 10.231809 2 0.708245 19.272317 3 0.986037 26.831432 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.346698882846368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0625 % Double Excitation Contribution : 99.9375 % ||T1||/||T2|| : 0.0250 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 | 37 | | 0.013922 | | 3 6 | 1 1 | 30 | | -0.013922 | | 6 3 | 1 1 | 17 | | -0.008918 | | 7 2 | 1 1 | 10 | | 0.008918 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.697332 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.697332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.004998 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2092 % Double Excitation Contribution : 99.7908 % ||T1||/||T2|| : 0.0458 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 | 37 | | 0.027600 | | 3 6 | 1 1 | 30 | | 0.027600 | | 6 3 | 1 1 | 17 | | 0.014741 | | 7 2 | 1 1 | 10 | | 0.014741 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.691228 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.691228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.009147 Printed all double excitations greater than 0.199791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8477 % Double Excitation Contribution : 6.1523 % ||T1||/||T2|| : 3.9057 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 | 37 | | -0.678586 | | 3 6 | 1 1 | 30 | | 0.678523 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.111056 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.111067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193750 Printed all double excitations greater than 0.049608 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= 0.708245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383083 10.424209 2 0.727635 19.799959 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= 0.727635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382614 10.411465 2 0.726396 19.766242 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= 0.726396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382644 10.412283 2 0.726476 19.768415 Converged root to diff. -0.000080 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.606259972261483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0650 % Double Excitation Contribution : 99.9350 % ||T1||/||T2|| : 0.0255 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 | 37 | | 0.014283 | | 3 6 | 1 1 | 30 | | -0.014283 | | 6 3 | 1 1 | 17 | | -0.009047 | | 7 2 | 1 1 | 10 | | 0.009047 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.697274 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.697274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.005099 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2534 % Double Excitation Contribution : 99.7466 % ||T1||/||T2|| : 0.0504 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 | 37 | | 0.030809 | | 3 6 | 1 1 | 30 | | 0.030809 | | 6 3 | 1 1 | 17 | | 0.015776 | | 7 2 | 1 1 | 10 | | 0.015776 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.690066 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.690066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.010067 Printed all double excitations greater than 0.199746 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390459 10.624918 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390292 10.620378 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390295 10.620475 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 -198.942440587931230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0678 % Double Excitation Contribution : 99.9322 % ||T1||/||T2|| : 0.0261 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 | 37 | | 0.014672 | | 3 6 | 1 1 | 30 | | -0.014672 | | 6 3 | 1 1 | 17 | | -0.009196 | | 7 2 | 1 1 | 10 | | 0.009196 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.697219 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.697219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.005209 Printed all double excitations greater than 0.199932 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 0.962015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3797437181 10.3333522140 2 0.6189093451 16.8413799800 3 0.9606809863 26.1414594212 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.952992164546657 @@ 8 2 -198.713826537551256 @@ 8 3 -198.372054896337318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2554 % Double Excitation Contribution (+/-): 0.0879 % / 99.6567 % ||T1||/||T2|| : 0.0506 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 | 37 | | -0.028311 | | 3 6 | 1 1 | 30 | | -0.028311 | | 6 3 | 1 1 | 17 | | 0.017682 | | 7 2 | 1 1 | 10 | | 0.017682 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.696358 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.696358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.010107 Printed all double excitations greater than 0.199744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5069 % Double Excitation Contribution (+/-): 0.1038 % / 99.3893 % ||T1||/||T2|| : 0.0714 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 | 37 | | 0.041087 | | 3 6 | 1 1 | 30 | | -0.041087 | | 6 3 | 1 1 | 17 | | 0.024689 | | 7 2 | 1 1 | 10 | | -0.024689 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.690391 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.014239 Printed all double excitations greater than 0.199492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9747 % Double Excitation Contribution (+/-): 0.5205 % / 1.5048 % ||T1||/||T2|| : 6.9553 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 | 37 | | 0.686858 | | 3 6 | 1 1 | 30 | | 0.686859 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.054567 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.054567 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.039419 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.039419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028463 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= 0.960681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379779 10.334309 2 0.619014 16.844238 3 0.960676 26.141334 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.372059494363157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2554 % Double Excitation Contribution (+/-): 0.0879 % / 99.6567 % ||T1||/||T2|| : 0.0506 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 | 37 | | -0.028315 | | 3 6 | 1 1 | 30 | | -0.028315 | | 6 3 | 1 1 | 17 | | 0.017682 | | 7 2 | 1 1 | 10 | | 0.017682 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.696358 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.696358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.010108 Printed all double excitations greater than 0.199744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5069 % Double Excitation Contribution (+/-): 0.1038 % / 99.3893 % ||T1||/||T2|| : 0.0714 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 | 37 | | 0.041087 | | 3 6 | 1 1 | 30 | | -0.041087 | | 6 3 | 1 1 | 17 | | 0.024689 | | 7 2 | 1 1 | 10 | | -0.024689 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.690391 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.014239 Printed all double excitations greater than 0.199492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9747 % Double Excitation Contribution (+/-): 0.5205 % / 1.5048 % ||T1||/||T2|| : 6.9553 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 | 37 | | 0.686858 | | 3 6 | 1 1 | 30 | | 0.686859 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.054567 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.054567 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.039419 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.039419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028463 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= 0.619014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388217 10.563919 2 0.643048 17.498218 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= 0.643048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387659 10.548744 2 0.641531 17.456947 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= 0.641531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387694 10.549701 2 0.641627 17.459558 Converged root to diff. -0.000096 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.691108924606993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2678 % Double Excitation Contribution (+/-): 0.0872 % / 99.6451 % ||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 | 37 | | -0.029184 | | 3 6 | 1 1 | 30 | | -0.029184 | | 6 3 | 1 1 | 17 | | 0.017987 | | 7 2 | 1 1 | 10 | | 0.017987 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.696262 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.696262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.010349 Printed all double excitations greater than 0.199732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6199 % Double Excitation Contribution (+/-): 0.1036 % / 99.2765 % ||T1||/||T2|| : 0.0790 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 | 37 | | 0.046302 | | 3 6 | 1 1 | 30 | | -0.046302 | | 6 3 | 1 1 | 17 | | 0.026663 | | 7 2 | 1 1 | 10 | | -0.026663 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.688775 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.688775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.015747 Printed all double excitations greater than 0.199379 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393340 10.703313 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393220 10.700062 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393223 10.700131 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 -198.939513288456112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2760 % Double Excitation Contribution (+/-): 0.0868 % / 99.6372 % ||T1||/||T2|| : 0.0526 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 | 37 | | -0.029736 | | 3 6 | 1 1 | 30 | | -0.029736 | | 6 3 | 1 1 | 17 | | 0.018209 | | 7 2 | 1 1 | 10 | | 0.018209 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.696205 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.696205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.010507 Printed all double excitations greater than 0.199724 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7504609093 Total MP2 energy: -199.3099553484 Total CC2 energy: -199.3181228696 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9756503 | 26.54879 | 214130.482 | 91.07 | | ^1Ag | 2 | 1.0842879 | 29.50497 | 237973.676 | 95.91 | | ^1Ag | 3 | 1.1093225 | 30.18620 | 243468.137 | 91.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8892345 | 24.19730 | 195164.422 | 98.69 | | ^3Ag | 2 | 1.0049440 | 27.34592 | 220559.711 | 99.18 | | ^3Ag | 3 | 1.0585081 | 28.80347 | 232315.674 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1695321 | 4.61320 | 37208.001 | 95.48 | | ^1B3u | 2 | 0.9335816 | 25.40405 | 204897.466 | 93.78 | | ^1B3u | 3 | 0.9797208 | 26.65956 | 215023.851 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1229894 | 3.34671 | 26993.051 | 98.75 | | ^3B3u | 2 | 0.9089319 | 24.73330 | 199487.495 | 98.44 | | ^3B3u | 3 | 0.9580771 | 26.07060 | 210273.617 | 96.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1695321 | 4.61320 | 37208.001 | 95.48 | | ^1B2u | 2 | 0.9335816 | 25.40405 | 204897.466 | 93.78 | | ^1B2u | 3 | 0.9797208 | 26.65956 | 215023.851 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1229894 | 3.34671 | 26993.051 | 98.75 | | ^3B2u | 2 | 0.9089319 | 24.73330 | 199487.495 | 98.44 | | ^3B2u | 3 | 0.9580771 | 26.07060 | 210273.617 | 96.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0920292 | 29.71563 | 239672.696 | 95.41 | | ^1B1g | 2 | 1.0948835 | 29.79329 | 240299.143 | 94.28 | | ^1B1g | 3 | 1.1206594 | 30.49469 | 245956.310 | 93.60 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0585072 | 28.80345 | 232315.472 | 98.85 | | ^3B1g | 2 | 1.0921399 | 29.71864 | 239696.998 | 98.09 | | ^3B1g | 3 | 1.1140621 | 30.31517 | 244508.358 | 96.24 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5611770 | 15.27040 | 123164.119 | 96.86 | | ^1B1u | 2 | 0.9760607 | 26.55996 | 214220.565 | 94.86 | | ^1B1u | 3 | 1.0402258 | 28.30598 | 228303.179 | 93.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2564721 | 6.97896 | 56289.117 | 99.52 | | ^3B1u | 2 | 0.9154889 | 24.91172 | 200926.582 | 98.57 | | ^3B1u | 3 | 0.9523053 | 25.91354 | 209006.846 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2928187 | 7.96800 | 64266.285 | 94.04 | | ^1B2g | 2 | 0.8538868 | 23.23544 | 187406.489 | 94.46 | | ^1B2g | 3 | 1.0511260 | 28.60259 | 230695.487 | 93.52 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2573187 | 7.00200 | 56474.923 | 98.55 | | ^3B2g | 2 | 0.8334004 | 22.67798 | 182910.245 | 98.02 | | ^3B2g | 3 | 1.0363534 | 28.20061 | 227453.281 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2928187 | 7.96800 | 64266.285 | 94.04 | | ^1B3g | 2 | 0.8538868 | 23.23544 | 187406.489 | 94.46 | | ^1B3g | 3 | 1.0511260 | 28.60259 | 230695.487 | 93.52 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2573187 | 7.00200 | 56474.923 | 98.55 | | ^3B3g | 2 | 0.8334004 | 22.67798 | 182910.245 | 98.02 | | ^3B3g | 3 | 1.0363534 | 28.20061 | 227453.281 | 97.52 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9749329 | 26.52927 | 213973.046 | 95.07 | | ^1Au | 2 | 0.9760616 | 26.55999 | 214220.749 | 94.86 | | ^1Au | 3 | 1.2372292 | 33.66672 | 271540.428 | 93.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9523055 | 25.91355 | 209006.899 | 98.20 | | ^3Au | 2 | 0.9753974 | 26.54191 | 214074.975 | 97.93 | | ^3Au | 3 | 1.2220431 | 33.25348 | 268207.450 | 96.92 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3424725970 2 ^1Ag -198.2338350103 3 ^1Ag -198.2088004042 1 ^3Ag -198.4288883253 2 ^3Ag -198.3131788728 3 ^3Ag -198.2596147639 1 ^1B3u -199.1485907418 2 ^1B3u -198.3845413146 3 ^1B3u -198.3384021060 1 ^3B3u -199.1951334773 2 ^3B3u -198.4091909576 3 ^3B3u -198.3600457688 1 ^1B2u -199.1485907418 2 ^1B2u -198.3845413146 3 ^1B2u -198.3384021060 1 ^3B2u -199.1951334773 2 ^3B2u -198.4091909576 3 ^3B2u -198.3600457688 1 ^1B1g -198.2260937074 2 ^1B1g -198.2232394018 3 ^1B1g -198.1974634555 1 ^3B1g -198.2596156848 2 ^3B1g -198.2259829778 3 ^3B1g -198.2040608075 1 ^1B1u -198.7569458452 2 ^1B1u -198.3420621475 3 ^1B1u -198.2778970385 1 ^3B1u -199.0616507803 2 ^3B1u -198.4026339917 3 ^3B1u -198.3658176017 1 ^1B2g -199.0253041273 2 ^1B2g -198.4642360707 3 ^1B2g -198.2669968798 1 ^3B2g -199.0608041849 2 ^3B2g -198.4847224643 3 ^3B2g -198.2817694571 1 ^1B3g -199.0253041273 2 ^1B3g -198.4642360707 3 ^1B3g -198.2669968798 1 ^3B3g -199.0608041849 2 ^3B3g -198.4847224643 3 ^3B3g -198.2817694571 1 ^1Au -198.3431899301 2 ^1Au -198.3420613123 3 ^1Au -198.0808936320 1 ^3Au -198.3658173574 2 ^3Au -198.3427255049 3 ^3Au -198.0960798005 Total SCF energy: -198.7504609093 Total RSTAR energy: -199.3181228696 Total CCSD energy: -199.3133009356 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4988046 | 13.57316 | 109474.958 | 0.46 | | ^1Ag | 2 | 0.8752216 | 23.81599 | 192088.946 | 58.51 | | ^1Ag | 3 | 1.0439795 | 28.40813 | 229127.020 | 71.91 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8774892 | 23.87770 | 192586.612 | 98.11 | | ^3Ag | 2 | 0.9982725 | 27.16438 | 219095.478 | 98.97 | | ^3Ag | 3 | 1.0548675 | 28.70441 | 231516.659 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1648413 | 4.48556 | 36178.487 | 93.21 | | ^1B3u | 2 | 0.9201071 | 25.03739 | 201940.155 | 15.16 | | ^1B3u | 3 | 0.9471110 | 25.77220 | 207866.827 | 93.01 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1195573 | 3.25332 | 26239.804 | 98.47 | | ^3B3u | 2 | 0.8658130 | 23.55997 | 190023.997 | 16.93 | | ^3B3u | 3 | 0.9105111 | 24.77627 | 199834.081 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1648413 | 4.48556 | 36178.487 | 93.21 | | ^1B2u | 2 | 0.9201071 | 25.03739 | 201940.155 | 15.16 | | ^1B2u | 3 | 0.9471110 | 25.77220 | 207866.827 | 93.01 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1195573 | 3.25332 | 26239.804 | 98.47 | | ^3B2u | 2 | 0.8658130 | 23.55997 | 190023.997 | 16.93 | | ^3B2u | 3 | 0.9105111 | 24.77627 | 199834.081 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4923633 | 13.39789 | 108061.249 | 0.09 | | ^1B1g | 2 | 1.0125366 | 27.55252 | 222226.087 | 4.39 | | ^1B1g | 3 | 1.0923609 | 29.72465 | 239745.513 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4807930 | 13.08304 | 105521.876 | 0.34 | | ^3B1g | 2 | 0.9357970 | 25.46433 | 205383.704 | 5.64 | | ^3B1g | 3 | 1.0548643 | 28.70432 | 231515.959 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5580453 | 15.18519 | 122476.787 | 95.06 | | ^1B1u | 2 | 0.9676418 | 26.33087 | 212372.830 | 31.78 | | ^1B1u | 3 | 0.9865998 | 26.84675 | 216533.619 | 20.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2421461 | 6.58913 | 53144.931 | 99.46 | | ^3B1u | 2 | 0.5293270 | 14.40372 | 116173.849 | 0.49 | | ^3B1u | 3 | 0.5313828 | 14.45966 | 116625.035 | 0.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2749358 | 7.48138 | 60341.439 | 87.84 | | ^1B2g | 2 | 0.8158498 | 22.20040 | 179058.323 | 11.37 | | ^1B2g | 3 | 0.8691660 | 23.65121 | 190759.894 | 94.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2493321 | 6.78467 | 54722.065 | 97.70 | | ^3B2g | 2 | 0.7425416 | 20.20559 | 162969.053 | 23.11 | | ^3B2g | 3 | 0.8450873 | 22.99600 | 185475.227 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2749358 | 7.48138 | 60341.439 | 87.84 | | ^1B3g | 2 | 0.8158498 | 22.20040 | 179058.323 | 11.37 | | ^1B3g | 3 | 0.8691660 | 23.65121 | 190759.894 | 94.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2493321 | 6.78467 | 54722.065 | 97.70 | | ^3B3g | 2 | 0.7425416 | 20.20559 | 162969.053 | 23.11 | | ^3B3g | 3 | 0.8450873 | 22.99600 | 185475.227 | 98.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5266262 | 14.33023 | 115581.086 | 0.12 | | ^1Au | 2 | 0.9676421 | 26.33088 | 212372.888 | 31.77 | | ^1Au | 3 | 0.9878042 | 26.87952 | 216797.968 | 95.57 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5293265 | 14.40371 | 116173.742 | 0.49 | | ^3Au | 2 | 0.8867883 | 24.13074 | 194627.532 | 9.06 | | ^3Au | 3 | 0.9620150 | 26.17776 | 211137.891 | 98.59 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8144963199 2 ^1Ag -198.4380792895 3 ^1Ag -198.2693214071 1 ^3Ag -198.4358117587 2 ^3Ag -198.3150284743 3 ^3Ag -198.2584334101 1 ^1B3u -199.1484596162 2 ^1B3u -198.3931938796 3 ^1B3u -198.3661899757 1 ^3B3u -199.1937435917 2 ^3B3u -198.4474878907 3 ^3B3u -198.4027898598 1 ^1B2u -199.1484596162 2 ^1B2u -198.3931938796 3 ^1B2u -198.3661899757 1 ^3B2u -199.1937435917 2 ^3B2u -198.4474878907 3 ^3B2u -198.4027898598 1 ^1B1g -198.8209376541 2 ^1B1g -198.3007643710 3 ^1B1g -198.2209399924 1 ^3B1g -198.8325078881 2 ^3B1g -198.3775039167 3 ^3B1g -198.2584366005 1 ^1B1u -198.7552556269 2 ^1B1u -198.3456591126 3 ^1B1u -198.3267011630 1 ^3B1u -199.0711548118 2 ^3B1u -198.7839739284 3 ^3B1u -198.7819181728 1 ^1B2g -199.0383651083 2 ^1B2g -198.4974511783 3 ^1B2g -198.4441348988 1 ^3B2g -199.0639688617 2 ^3B2g -198.5707592888 3 ^3B2g -198.4682136128 1 ^1B3g -199.0383651083 2 ^1B3g -198.4974511783 3 ^1B3g -198.4441348988 1 ^3B3g -199.0639688617 2 ^3B3g -198.5707592888 3 ^3B3g -198.4682136128 1 ^1Au -198.7866747537 2 ^1Au -198.3456588484 3 ^1Au -198.3254967011 1 ^3Au -198.7839744168 2 ^3Au -198.4265126424 3 ^3Au -198.3512859086 Total SCF energy: -198.7504609093 Total RSTAR energy: -199.3133009356 Total CC3 energy: -199.3327358826 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3478039 | 9.46423 | 76334.140 | 0.11 | | ^1Ag | 2 | 0.3587712 | 9.76266 | 78741.185 | 0.28 | | ^1Ag | 3 | 0.7610079 | 20.70808 | 167021.917 | 26.46 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8738826 | 23.77956 | 191795.062 | 97.51 | | ^3Ag | 2 | 0.9968267 | 27.12503 | 218778.175 | 98.49 | | ^3Ag | 3 | 1.0522384 | 28.63286 | 230939.638 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1617848 | 4.40239 | 35507.667 | 90.88 | | ^1B3u | 2 | 0.7749472 | 21.08738 | 170081.239 | 6.13 | | ^1B3u | 3 | 0.9414588 | 25.61840 | 206626.326 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1193139 | 3.24670 | 26186.375 | 98.04 | | ^3B3u | 2 | 0.7184210 | 19.54923 | 157675.177 | 12.69 | | ^3B3u | 3 | 0.9067016 | 24.67261 | 198997.993 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1617848 | 4.40239 | 35507.667 | 90.88 | | ^1B2u | 2 | 0.7749472 | 21.08738 | 170081.239 | 6.13 | | ^1B2u | 3 | 0.9414588 | 25.61840 | 206626.326 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1193139 | 3.24670 | 26186.375 | 98.04 | | ^3B2u | 2 | 0.7184210 | 19.54923 | 157675.177 | 12.69 | | ^3B2u | 3 | 0.9067016 | 24.67261 | 198997.993 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3478033 | 9.46421 | 76333.996 | 0.05 | | ^1B1g | 2 | 0.7753149 | 21.09739 | 170161.946 | 0.24 | | ^1B1g | 3 | 1.0844302 | 29.50885 | 238004.910 | 15.90 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3312001 | 9.01241 | 72690.029 | 0.21 | | ^3B1g | 2 | 0.7033552 | 19.13927 | 154368.618 | 0.67 | | ^3B1g | 3 | 1.0522385 | 28.63287 | 230939.656 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5447433 | 14.82322 | 119557.339 | 93.58 | | ^1B1u | 2 | 0.7264717 | 19.76830 | 159442.103 | 0.25 | | ^1B1u | 3 | 0.7831286 | 21.31001 | 171876.856 | 5.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2474029 | 6.73218 | 54298.668 | 99.40 | | ^3B1u | 2 | 0.3932232 | 10.70015 | 86302.511 | 0.28 | | ^3B1u | 3 | 0.3956473 | 10.76611 | 86834.553 | 0.68 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2617938 | 7.12377 | 57457.092 | 80.81 | | ^1B2g | 2 | 0.6788304 | 18.47192 | 148986.052 | 15.44 | | ^1B2g | 3 | 0.8671972 | 23.59763 | 190327.774 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2429600 | 6.61128 | 53323.560 | 96.25 | | ^3B2g | 2 | 0.5991579 | 16.30392 | 131499.962 | 29.17 | | ^3B2g | 3 | 0.8434690 | 22.95196 | 185120.041 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2617938 | 7.12377 | 57457.092 | 80.81 | | ^1B3g | 2 | 0.6788304 | 18.47192 | 148986.052 | 15.44 | | ^1B3g | 3 | 0.8671972 | 23.59763 | 190327.774 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2429600 | 6.61128 | 53323.560 | 96.25 | | ^3B3g | 2 | 0.5991579 | 16.30392 | 131499.962 | 29.17 | | ^3B3g | 3 | 0.8434690 | 22.95196 | 185120.041 | 97.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3902953 | 10.62048 | 85659.915 | 0.07 | | ^1Au | 2 | 0.7264759 | 19.76842 | 159443.031 | 0.25 | | ^1Au | 3 | 0.9860370 | 26.83143 | 216410.105 | 93.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3932226 | 10.70013 | 86302.383 | 0.28 | | ^3Au | 2 | 0.6416270 | 17.45956 | 140820.839 | 0.62 | | ^3Au | 3 | 0.9606764 | 26.14133 | 210844.094 | 97.97 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9849319485 2 ^1Ag -198.9739646433 3 ^1Ag -198.5717280293 1 ^3Ag -198.4588532744 2 ^3Ag -198.3359091623 3 ^3Ag -198.2804974576 1 ^1B3u -199.1709510450 2 ^1B3u -198.5577887319 3 ^1B3u -198.3912770625 1 ^3B3u -199.2134219759 2 ^3B3u -198.6143149092 3 ^3B3u -198.4260343037 1 ^1B2u -199.1709510450 2 ^1B2u -198.5577887319 3 ^1B2u -198.3912770625 1 ^3B2u -199.2134219759 2 ^3B2u -198.6143149092 3 ^3B2u -198.4260343037 1 ^1B1g -198.9849326006 2 ^1B1g -198.5574210023 3 ^1B1g -198.2483057129 1 ^3B1g -199.0015357376 2 ^3B1g -198.6293806979 3 ^3B1g -198.2804973757 1 ^1B1u -198.7879925572 2 ^1B1u -198.6062642016 3 ^1B1u -198.5496072968 1 ^3B1u -199.0853329461 2 ^3B1u -198.9395127049 3 ^3B1u -198.9370885448 1 ^1B2g -199.0709421072 2 ^1B2g -198.6539054733 3 ^1B2g -198.4655387278 1 ^3B2g -199.0897758656 2 ^3B2g -198.7335779661 3 ^3B2g -198.4892669074 1 ^1B3g -199.0709421072 2 ^1B3g -198.6539054733 3 ^1B3g -198.4655387278 1 ^3B3g -199.0897758656 2 ^3B3g -198.7335779661 3 ^3B3g -198.4892669074 1 ^1Au -198.9424405879 2 ^1Au -198.6062599723 3 ^1Au -198.3466988828 1 ^3Au -198.9395132885 2 ^3Au -198.6911089246 3 ^3Au -198.3720594944 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24827.284 4895.873 Date and time (Linux) : Wed Oct 9 11:31:34 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 53 minutes 48 seconds Total wall time used in DALTON: 1 hour 21 minutes 36 seconds Date and time (Linux) : Wed Oct 9 11:31:34 2019 Host name : nazare020.cluster