************************************************************************ *************** 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 10:08:58 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 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 2.200 ******************************************************************* *********** 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 1.10000000 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 1.1000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000 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: 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.874629 0.000000 1.000000 0.000000 IC 12.874629 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39253.87 MHz ( 1.309368 cm-1) @ Nuclear repulsion energy : 36.818181818182 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 0.36 seconds Total CPU time used in HERMIT: 0.38 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.391465 -1.938391 -0.768459 Huckel EHT eigenvalues for symmetry : 2 -0.840192 Huckel EHT eigenvalues for symmetry : 3 -0.840192 Huckel EHT eigenvalues for symmetry : 5 -26.392756 -1.391026 -0.488304 Huckel EHT eigenvalues for symmetry : 6 -0.619808 Huckel EHT eigenvalues for symmetry : 7 -0.619808 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:08:58 2019 Host name : nazare079.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -198.467637757 2.83D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997466 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.704888960 6.38D-01 -2.37D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994049 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.718238063 1.45D-01 -1.33D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998222 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.719396404 4.40D-02 -1.16D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996708 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.719484587 6.60D-03 -8.82D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997097 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.719486751 7.81D-04 -2.16D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997047 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.719486790 8.56D-05 -3.82D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997050 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.719486790 7.54D-06 -5.26D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997050 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.719486790 5.69D-07 -4.04D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.719486790156 5.69D-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 -26.40180074 -1.95020659 -0.85235479 0.68538664 0.89128841 1.98405821 2.78918185 3.26041301 4.11238013 6.63908049 6.82048930 8.70341873 9.04657149 10.45331618 13.58664857 22.23691693 2 B3u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991 7.23659751 8.80534203 8.96762988 3 B2u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991 7.23659751 8.80534203 8.96762988 4 B1g 1.98405821 6.82048930 8.70341873 5 B1u -26.40130222 -1.41365076 0.35259743 0.81351774 1.30522226 2.42815212 3.13807741 3.52360353 6.27244691 7.83009678 8.71013839 8.94418168 10.05773803 13.35883500 14.75468201 22.29702219 6 B2g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720 8.61713889 9.07319228 9.92614153 7 B3g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720 8.61713889 9.07319228 9.92614153 8 Au 2.42815212 7.83009678 8.94418168 E(LUMO) : 0.35259743 au (symmetry 5) - E(HOMO) : -0.59763827 au (symmetry 7) ------------------------------------------ gap : 0.95023570 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: -198.719486790156 @ Nuclear repulsion: 36.818181818182 @ Electronic energy: -235.537668608338 @ Final gradient norm: 0.000000569079 Date and time (Linux) : Wed Oct 9 10:08:59 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7038 -0.0027 0.0010 0.0340 -0.0258 0.0000 0.0855 2 F :s -0.0112 0.6427 0.2153 -0.2060 -0.0820 0.0000 0.3365 3 F :s 0.0039 -0.0015 -0.0101 -0.5225 -0.0779 -0.0000 -0.3754 4 F :s 0.0011 -0.0735 0.1496 2.0341 0.0614 -0.0000 0.7266 5 F :pz -0.0031 -0.1762 0.6448 -0.1093 0.0465 -0.0000 -0.1928 6 F :pz 0.0017 0.0006 0.0111 -0.0932 0.9381 -0.0000 0.9639 7 F :pz 0.0009 0.0414 -0.0471 0.1274 -1.0872 -0.0000 -0.5192 8 F :dxx 0.0008 -0.0017 0.0019 -0.0510 0.0004 0.0046 -0.0472 9 F :dyy 0.0008 -0.0017 0.0019 -0.0510 0.0004 -0.0046 -0.0472 10 F :dzz 0.0008 0.0045 -0.0068 -0.0523 -0.0107 -0.0000 -0.0201 11 F :dxx 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 -0.3344 -0.5090 12 F :dyy 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 0.3344 -0.5090 13 F :dzz 0.0015 0.0131 -0.0270 -0.3792 -0.0795 -0.0000 0.1516 14 F :fxxz 0.0001 0.0007 -0.0020 0.0063 -0.0625 0.0095 -0.0683 15 F :fyyz 0.0001 0.0007 -0.0020 0.0063 -0.0625 -0.0095 -0.0683 16 F :fzzz 0.0000 -0.0027 0.0022 0.0066 -0.0632 0.0000 -0.0598 Orbital 8 9 10 11 12 13 1 F :s -0.6769 -0.0524 0.2269 -0.0000 -0.0000 -0.1308 2 F :s -3.0889 -0.2986 0.5707 -0.0000 -0.0000 -0.4024 3 F :s 0.9284 0.0489 -0.2495 0.0000 0.0000 0.1363 4 F :s -0.4997 0.1382 -0.2445 -0.0000 0.0000 0.0977 5 F :pz -0.2477 2.5560 0.3428 0.0000 0.0000 -0.2981 6 F :pz 0.6016 -3.9409 0.6904 -0.0000 -0.0000 3.3069 7 F :pz -0.0382 -0.1830 -0.2208 0.0000 0.0000 -0.4321 8 F :dxx 0.1342 0.0033 -0.1152 -0.0149 -0.4065 0.1570 9 F :dyy 0.1342 0.0033 -0.1152 0.0149 0.4065 0.1570 10 F :dzz 0.1349 -0.0051 0.1179 -0.0000 0.0000 -0.1886 11 F :dxx 0.7118 0.0449 0.0377 -0.0271 0.1877 -0.0507 12 F :dyy 0.7118 0.0449 0.0377 0.0271 -0.1877 -0.0507 13 F :dzz 0.7873 0.0550 -0.1364 0.0000 0.0000 0.1379 14 F :fxxz -0.0525 0.2540 0.0390 -0.3404 0.0228 -0.5823 15 F :fyyz -0.0525 0.2540 0.0390 0.3404 -0.0228 -0.5823 16 F :fzzz -0.0285 0.3121 -0.2907 0.0000 -0.0000 -0.4641 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6675 -0.2127 0.2425 -2.4307 0.1321 -0.0000 0.0380 2 F :px 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308 3 F :px -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831 4 F :dxz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812 5 F :dxz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631 6 F :fxxx -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154 7 F :fxyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154 8 F :fxzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901 Orbital 8 1 F :px 0.0774 2 F :px 0.9325 3 F :px -0.1517 4 F :dxz 0.7692 5 F :dxz -0.3333 6 F :fxxx -0.1897 7 F :fxyy -0.1897 8 F :fxzz -0.1183 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6675 -0.2127 0.2425 -2.4307 0.1321 0.0000 0.0380 2 F :py 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308 3 F :py -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831 4 F :dyz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812 5 F :dyz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631 6 F :fxxy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154 7 F :fyyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154 8 F :fyzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901 Orbital 8 1 F :py 0.0774 2 F :py 0.9325 3 F :py -0.1517 4 F :dyz 0.7692 5 F :dyz -0.3333 6 F :fxxy -0.1897 7 F :fyyy -0.1897 8 F :fyzz -0.1183 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0092 0.0298 0.8130 2 F :dxy 0.6689 0.0542 -0.3754 3 F :fxyz -0.0189 0.6808 -0.0456 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7033 0.0021 0.0090 0.0585 -0.1440 -0.0000 -0.2458 2 F :s -0.0131 0.7173 -0.3145 0.1367 -0.7548 -0.0000 -0.9711 3 F :s 0.0047 0.0025 -0.0060 -0.2065 -0.7774 0.0000 0.1212 4 F :s -0.0011 0.0475 -0.9550 -0.1527 7.2676 -0.0000 2.8272 5 F :pz -0.0039 0.1638 0.6475 -0.5386 0.1298 0.0000 -0.9618 6 F :pz 0.0045 -0.0202 -0.0681 -0.3889 0.2485 -0.0000 0.6437 7 F :pz 0.0024 -0.0338 0.8646 1.3508 -2.7656 0.0000 -1.3110 8 F :dxx 0.0010 0.0015 -0.0059 -0.0269 -0.0517 0.0009 0.0367 9 F :dyy 0.0010 0.0015 -0.0059 -0.0269 -0.0517 -0.0009 0.0367 10 F :dzz 0.0010 -0.0019 0.0060 -0.0144 -0.0712 0.0000 0.0033 11 F :dxx 0.0020 0.0035 0.0034 -0.1038 -0.6180 -0.3783 -0.1820 12 F :dyy 0.0020 0.0035 0.0034 -0.1038 -0.6180 0.3783 -0.1820 13 F :dzz 0.0008 -0.0020 -0.0105 -0.2535 -0.5916 -0.0000 0.8093 14 F :fxxz -0.0002 0.0005 0.0067 0.0230 -0.0119 -0.0047 -0.0527 15 F :fyyz -0.0002 0.0005 0.0067 0.0230 -0.0119 0.0047 -0.0527 16 F :fzzz 0.0000 0.0011 0.0093 0.0336 -0.0136 0.0000 -0.0873 Orbital 8 9 10 11 12 1 F :s 0.5067 0.0978 -0.0000 -0.0565 0.0000 2 F :s 2.4323 0.4940 -0.0000 -0.0730 0.0000 3 F :s -1.2056 -0.2811 -0.0000 -0.0900 -0.0000 4 F :s 4.3049 -0.1761 0.0000 1.9240 -0.0000 5 F :pz 0.1639 -2.4671 -0.0000 0.2011 -0.0000 6 F :pz -0.1368 5.0081 0.0000 1.1457 0.0000 7 F :pz -1.3939 0.8097 -0.0000 -1.0780 0.0000 8 F :dxx -0.1444 -0.0150 0.0878 0.1979 0.4048 9 F :dyy -0.1444 -0.0150 -0.0878 0.1979 -0.4048 10 F :dzz -0.1298 -0.0507 -0.0000 -0.4325 0.0000 11 F :dxx -1.1132 -0.1239 -0.0106 -0.3037 -0.2339 12 F :dyy -1.1132 -0.1239 0.0106 -0.3037 0.2339 13 F :dzz -0.8376 -1.0049 -0.0000 0.2953 -0.0000 14 F :fxxz 0.0095 -0.1491 -0.3584 -0.2208 0.0937 15 F :fyyz 0.0095 -0.1491 0.3584 -0.2208 -0.0937 16 F :fzzz 0.0248 -0.3370 0.0000 -0.2860 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125 2 F :px -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901 3 F :px 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985 4 F :dxz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395 5 F :dxz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322 6 F :fxxx 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425 7 F :fxyy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425 8 F :fxzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863 Orbital 8 1 F :px 0.5265 2 F :px -1.9895 3 F :px -0.1222 4 F :dxz -0.5587 5 F :dxz 0.8364 6 F :fxxx 0.3331 7 F :fxyy 0.3331 8 F :fxzz -0.2368 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125 2 F :py -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901 3 F :py 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985 4 F :dyz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395 5 F :dyz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322 6 F :fxxy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425 7 F :fyyy 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425 8 F :fyzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863 Orbital 8 1 F :py 0.5265 2 F :py -1.9895 3 F :py -0.1222 4 F :dyz -0.5587 5 F :dyz 0.8364 6 F :fxxy 0.3331 7 F :fyyy 0.3331 8 F :fyzz -0.2368 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0018 -0.1756 -0.8097 2 F :dxy 0.7566 0.0211 0.4678 3 F :fxyz 0.0093 0.7168 -0.1873 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 10:08:59 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* 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 : -199.2504833836646583 Iter. 1: Coupled cluster CC2 energy : -199.2504583967573808 Iter. 2: Coupled cluster CC2 energy : -199.2541570560531170 Iter. 3: Coupled cluster CC2 energy : -199.2545006741830491 Iter. 4: Coupled cluster CC2 energy : -199.2544549413892980 Iter. 5: Coupled cluster CC2 energy : -199.2544536007113720 Iter. 6: Coupled cluster CC2 energy : -199.2544575438626850 Iter. 7: Coupled cluster CC2 energy : -199.2544573032644450 Iter. 8: Coupled cluster CC2 energy : -199.2544572859829657 Iter. 9: Coupled cluster CC2 energy : -199.2544572858953700 CC2 energy converged to within 0.10D-07 is -199.254457285895 Final 2-norm of the CC vector function: 3.68722115D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7194867902 Total MP2 energy: -199.2504833837 Total CC2 energy: -199.2544572859 +--------------------------------------------+ ! 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. 82 Start vector guessed from diagonal ... selected element no. 89 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0849355967 29.5225993649 2 1.1138437949 30.3092314516 3 1.1456674487 31.1751971241 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.169521689192550 @@ 1 2 -198.140613491043439 @@ 1 3 -198.108789837171372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.5226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0490 % Double Excitation Contribution : 2.9510 % ||T1||/||T2|| : 5.7347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.681987 | | 7 7 | 1 1 | 89 | | -0.681987 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.035476 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.035476 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.046032 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.046032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1148 % Double Excitation Contribution : 3.8852 % ||T1||/||T2|| : 4.9738 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 | | 0.716380 | | 5 5 | 1 2 | 68 | | 0.544109 | | 6 6 | 1 1 | 82 | | -0.264263 | | 7 7 | 1 1 | 89 | | -0.264263 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.042626 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.071264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196076 Printed all double excitations greater than 0.039422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1251 % Double Excitation Contribution : 4.8749 % ||T1||/||T2|| : 4.4174 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 | | 0.356556 | | 2 2 | 1 1 | 40 | | -0.341921 | | 3 3 | 1 1 | 47 | | -0.341921 | | 6 6 | 1 1 | 82 | | 0.534927 | | 7 7 | 1 1 | 89 | | 0.534927 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.044220 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.055629 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.055629 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.060378 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.060378 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.050967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044158 -------------------------- 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. 82 Start vector guessed from diagonal ... selected element no. 89 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9953441974 27.0846933775 2 1.0539815824 28.6802977888 3 1.0665392942 29.0220105096 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.259113088463010 @@ 1 2 -198.200475703498029 @@ 1 3 -198.187917991691592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3194 % Double Excitation Contribution (+/-): 0.2896 % / 0.3910 % ||T1||/||T2|| : 12.0801 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 | | 0.216316 | | 2 2 | 1 1 | 40 | | 0.289388 | | 3 3 | 1 1 | 47 | | 0.289388 | | 5 5 | 1 2 | 68 | | 0.335254 | | 6 6 | 1 1 | 82 | | 0.569844 | | 7 7 | 1 1 | 89 | | 0.569844 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.018847 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.018204 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.018204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0813 % Double Excitation Contribution (+/-): 0.2928 % / 0.6259 % ||T1||/||T2|| : 10.3851 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 | | 0.239399 | | 3 3 | 1 1 | 47 | | -0.239399 | | 6 6 | 1 1 | 82 | | 0.660811 | | 7 7 | 1 1 | 89 | | -0.660811 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.025730 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.019414 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.019949 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.019414 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.019949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9425 % Double Excitation Contribution (+/-): 0.2967 % / 0.7608 % ||T1||/||T2|| : 9.6728 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 | | 0.588684 | | 5 5 | 1 2 | 68 | | -0.739325 | | 5 5 | 2 2 | 69 | | 0.260911 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.022116 | | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.023486 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.024090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020567 ******************************************************************************* -------------------------- 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 0.3691984511 10.0464009036 2 0.8994866718 24.4762774169 3 1.0748834554 29.2490666866 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.885258834757451 @@ 2 2 -198.354970614137954 @@ 2 3 -198.179573830465841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1832 % Double Excitation Contribution : 2.8168 % ||T1||/||T2|| : 5.8737 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 | | 0.957339 | | 5 6 | 2 1 | 53 | | -0.222457 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.069832 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.047716 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039008 | | 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.035444 | | 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.034734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8811 % Double Excitation Contribution : 4.1189 % ||T1||/||T2|| : 4.8248 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 | | 0.207855 | | 5 6 | 2 1 | 53 | | 0.947399 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.044171 | | 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.040689 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.061382 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.049120 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.041097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.040590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8739 % Double Excitation Contribution : 5.1261 % ||T1||/||T2|| : 4.3021 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 | | 0.966571 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.050960 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.060498 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.050928 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.104826 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.066615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045282 ******************************************************************************* -------------------------- 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 0.3105240904 8.4497903294 2 0.8778686015 23.8880198014 3 1.0454421304 28.4479274791 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.943933195529155 @@ 2 2 -198.376588684390470 @@ 2 3 -198.209015155512475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1137 % Double Excitation Contribution (+/-): 0.2515 % / 0.6348 % ||T1||/||T2|| : 10.5748 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 | | 0.961457 | | 5 6 | 2 1 | 53 | | -0.244422 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.031522 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022771 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6512 % Double Excitation Contribution (+/-): 0.4423 % / 0.9066 % ||T1||/||T2|| : 8.5521 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 | | 0.226802 | | 5 6 | 2 1 | 53 | | 0.941422 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.035044 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.029615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1006 % Double Excitation Contribution (+/-): 0.6879 % / 1.2115 % ||T1||/||T2|| : 7.1867 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 | | 0.958501 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.030990 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.046852 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.029413 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.052340 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.033361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027563 ******************************************************************************* -------------------------- 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 0.3691984511 10.0464009036 2 0.8994866718 24.4762774169 3 1.0748834554 29.2490666866 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.885258834757451 @@ 3 2 -198.354970614137954 @@ 3 3 -198.179573830465813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1832 % Double Excitation Contribution : 2.8168 % ||T1||/||T2|| : 5.8737 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 | | 0.957339 | | 5 7 | 2 1 | 56 | | -0.222457 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039008 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.069832 | | 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.034734 | | 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.035444 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.047716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8811 % Double Excitation Contribution : 4.1189 % ||T1||/||T2|| : 4.8248 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 | | 0.207855 | | 5 7 | 2 1 | 56 | | 0.947399 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.044171 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.061382 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.049120 | | 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.040689 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.041097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195838 Printed all double excitations greater than 0.040590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8739 % Double Excitation Contribution : 5.1261 % ||T1||/||T2|| : 4.3021 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 | | 0.966571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.050960 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.104826 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.066615 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.050928 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.060498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045282 ******************************************************************************* -------------------------- 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 0.3105240904 8.4497903294 2 0.8778686015 23.8880198014 3 1.0454421304 28.4479274791 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.943933195529127 @@ 3 2 -198.376588684390470 @@ 3 3 -198.209015155512475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1137 % Double Excitation Contribution (+/-): 0.2515 % / 0.6348 % ||T1||/||T2|| : 10.5748 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 | | 0.961457 | | 5 7 | 2 1 | 56 | | -0.244422 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.031522 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022988 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6512 % Double Excitation Contribution (+/-): 0.4423 % / 0.9066 % ||T1||/||T2|| : 8.5521 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 | | 0.226802 | | 5 7 | 2 1 | 56 | | 0.941422 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.035044 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.029615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1006 % Double Excitation Contribution (+/-): 0.6879 % / 1.2115 % ||T1||/||T2|| : 7.1867 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 | | 0.958501 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.030990 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.046852 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.052340 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.033361 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.029413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027563 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0813355606 29.4246373980 2 1.0849353789 29.5225934370 3 1.1964963793 32.5583226819 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.173121725344828 @@ 4 2 -198.169521907041712 @@ 4 3 -198.057960906636140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9932 % Double Excitation Contribution : 3.0068 % ||T1||/||T2|| : 5.6796 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 | | 0.676675 | | 7 6 | 1 1 | 30 | | -0.676673 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.044654 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.044653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.034680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7134 % Double Excitation Contribution : 3.2866 % ||T1||/||T2|| : 5.4246 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 | | 0.680809 | | 7 6 | 1 1 | 30 | | 0.680805 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.045954 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.045954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7324 % Double Excitation Contribution : 5.2676 % ||T1||/||T2|| : 4.2407 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 | | 0.676999 | | 3 2 | 1 1 | 10 | | 0.677017 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.077116 | | 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.048720 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.077119 | | 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.048723 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.047022 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.047020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.194661 Printed all double excitations greater than 0.045903 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0539814867 28.6802951839 2 1.0823174311 29.4513554543 3 1.1860978012 32.2753629789 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.200475799227149 @@ 4 2 -198.172139854813167 @@ 4 3 -198.068359484699499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0813 % Double Excitation Contribution (+/-): 0.2928 % / 0.6259 % ||T1||/||T2|| : 10.3851 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 | | 0.239400 | | 3 2 | 1 1 | 10 | | 0.239398 | | 6 7 | 1 1 | 37 | | 0.660811 | | 7 6 | 1 1 | 30 | | 0.660810 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.019415 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.019950 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.019415 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.019950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8576 % Double Excitation Contribution (+/-): 0.3631 % / 0.7793 % ||T1||/||T2|| : 9.3025 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 | | -0.683562 | | 7 6 | 1 1 | 30 | | 0.683563 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.021934 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.022603 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.021934 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.022604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7986 % Double Excitation Contribution (+/-): 0.8175 % / 1.3839 % ||T1||/||T2|| : 6.6653 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 | | 0.661714 | | 3 2 | 1 1 | 10 | | 0.661630 | | 6 7 | 1 1 | 37 | | -0.224642 | | 7 6 | 1 1 | 30 | | -0.224621 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.037223 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.037228 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.040095 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.040090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029674 ******************************************************************************* -------------------------- 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. 83 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7706792996 20.9712505247 2 0.9307295257 25.3264387201 3 1.0128077242 27.5599001150 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.483777986273253 @@ 5 2 -198.323727760169703 @@ 5 3 -198.241649561659415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0622 % Double Excitation Contribution : 2.9378 % ||T1||/||T2|| : 5.7480 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 | | 0.267289 | | 3 7 | 1 1 | 90 | | 0.267289 | | 5 1 | 1 3 | 29 | | 0.890413 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.069865 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.052652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6134 % Double Excitation Contribution : 3.3866 % ||T1||/||T2|| : 5.3412 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 | | -0.692934 | | 3 7 | 1 1 | 90 | | 0.692934 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.050018 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.050018 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.061139 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196584 Printed all double excitations greater than 0.036805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7833 % Double Excitation Contribution : 4.2167 % ||T1||/||T2|| : 4.7660 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 | | 0.608034 | | 3 7 | 1 1 | 90 | | 0.608034 | | 5 1 | 1 3 | 29 | | -0.356664 | | 5 1 | 2 3 | 30 | | -0.242558 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.060188 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.060188 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058071 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.047266 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.047266 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.058071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195738 Printed all double excitations greater than 0.041069 ******************************************************************************* -------------------------- 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. 83 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5852865430 15.9264569936 2 0.8725035454 23.7420291978 3 0.9076760415 24.6991215025 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.669170742927406 @@ 5 2 -198.381953740519378 @@ 5 3 -198.346781244428598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4447 % Double Excitation Contribution (+/-): 0.1581 % / 0.3973 % ||T1||/||T2|| : 13.3817 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 | | 0.954182 | | 5 1 | 2 3 | 30 | | -0.273033 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.003677 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.005323 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.009480 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.005782 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004765 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007009 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007009 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010644 | | 5 1 1 1 | 3 3 1 3 | 3 29 | (-) 2691 | -0.003569 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.007258 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004344 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004344 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014638 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.011171 | | 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | -0.003209 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006340 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004042 | | 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.003380 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007911 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007911 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010862 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005819 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004128 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004128 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.006767 | | 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | 0.002998 | | 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | 0.002998 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004716 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006078 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003498 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (+) 2732 | 0.003826 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009979 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005218 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004186 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007046 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008592 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004093 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004442 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (+) 3122 | -0.003340 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003266 | | 1 1 5 1 | 12 2 1 2 | 68 15 | (+) 1412 | 0.003434 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003462 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004612 | | 1 1 5 1 | 6 2 2 2 | 75 15 | (+) 1419 | 0.003434 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003462 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004612 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004186 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003759 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007046 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008592 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004093 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004442 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (+) 3129 | -0.003340 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003266 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005407 | | 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003640 | | 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003581 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005116 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005074 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003119 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003394 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003537 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.003116 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003400 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005074 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003119 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003394 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003537 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.003116 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003400 | | 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003040 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003142 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.008287 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003536 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.004393 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003778 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004487 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004375 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003511 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (+) 8012 | 0.003036 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003519 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009132 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011362 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003536 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.004393 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003778 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004487 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004375 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003511 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (+) 8677 | 0.003036 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003519 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009132 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011362 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003004 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003004 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.004195 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004112 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.004899 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006342 | | 6 1 1 2 | 1 3 3 1 | 15 24 | (+) 10699 | -0.003425 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004502 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.007069 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007393 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004012 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003004 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003004 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.004195 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004112 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.004899 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006342 | | 7 1 1 3 | 1 3 3 1 | 15 27 | (+) 15527 | -0.003425 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004502 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.007069 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007393 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.002981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0398 % Double Excitation Contribution (+/-): 0.3977 % / 0.5625 % ||T1||/||T2|| : 10.1561 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 | | 0.685715 | | 3 7 | 1 1 | 90 | | 0.685715 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.023888 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.023888 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.020490 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.021018 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.021018 | | 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.020490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8574 % Double Excitation Contribution (+/-): 0.3946 % / 0.7479 % ||T1||/||T2|| : 9.3017 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 | | 0.697962 | | 3 7 | 1 1 | 90 | | -0.697962 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.024308 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.024308 | | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | 0.024378 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | -0.024378 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.023524 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.023524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021378 ******************************************************************************* -------------------------- 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. 54 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6301327006 17.1467830185 2 0.8018442663 21.8192924056 3 1.0046146101 27.3369541377 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.624324585323109 @@ 6 2 -198.452613019641774 @@ 6 3 -198.249842675819139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9808 % Double Excitation Contribution : 4.0192 % ||T1||/||T2|| : 4.8868 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 | | 0.951325 | | 5 2 | 2 1 | 23 | | -0.219920 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.099045 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.051593 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.061825 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.046159 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.055113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2954 % Double Excitation Contribution : 3.7046 % ||T1||/||T2|| : 5.0984 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 | | 0.972492 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.069816 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.049527 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.054475 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.045488 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.039075 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.048565 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.039431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4346 % Double Excitation Contribution : 3.5654 % ||T1||/||T2|| : 5.2007 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 | | 0.961680 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.063524 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.039521 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.047241 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.046022 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.047654 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.039734 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196402 Printed all double excitations greater than 0.037765 ******************************************************************************* -------------------------- 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. 54 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5811373714 15.8135522922 2 0.7824030291 21.2902694330 3 0.9958940325 27.0996551506 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.673319914483926 @@ 6 2 -198.472054256755257 @@ 6 3 -198.258563253399842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8986 % Double Excitation Contribution (+/-): 0.2770 % / 0.8244 % ||T1||/||T2|| : 9.4760 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 | | 0.961269 | | 5 2 | 2 1 | 23 | | -0.238141 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.041163 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.028845 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.022289 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.026649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7318 % Double Excitation Contribution (+/-): 0.4476 % / 0.8206 % ||T1||/||T2|| : 8.8235 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 | | 0.983800 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.034321 | | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024136 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.033664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7996 % Double Excitation Contribution (+/-): 0.3923 % / 0.8082 % ||T1||/||T2|| : 9.0721 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 | | 0.967862 | | 5 2 | 2 1 | 23 | | -0.206082 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.030946 | | 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.022937 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.033302 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.022498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021913 ******************************************************************************* -------------------------- 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. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6301327006 17.1467830185 2 0.8018442663 21.8192924056 3 1.0046146101 27.3369541377 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.624324585323109 @@ 7 2 -198.452613019641745 @@ 7 3 -198.249842675819139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9808 % Double Excitation Contribution : 4.0192 % ||T1||/||T2|| : 4.8868 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 | | 0.951325 | | 5 3 | 2 1 | 26 | | -0.219920 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.099045 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.051593 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.061825 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.046159 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.055113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2954 % Double Excitation Contribution : 3.7046 % ||T1||/||T2|| : 5.0984 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 | | 0.972492 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.069816 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.049527 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.054475 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.039431 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.048565 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.039075 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.045488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4346 % Double Excitation Contribution : 3.5654 % ||T1||/||T2|| : 5.2007 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 | | 0.961680 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.063524 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.039521 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.047241 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.046022 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.039734 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.047654 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196402 Printed all double excitations greater than 0.037765 ******************************************************************************* -------------------------- 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. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5811373714 15.8135522922 2 0.7824030291 21.2902694330 3 0.9958940325 27.0996551506 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.673319914483926 @@ 7 2 -198.472054256755229 @@ 7 3 -198.258563253399842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8986 % Double Excitation Contribution (+/-): 0.2770 % / 0.8244 % ||T1||/||T2|| : 9.4760 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 | | 0.961269 | | 5 3 | 2 1 | 26 | | -0.238141 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.041163 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.028845 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.022289 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.026649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7318 % Double Excitation Contribution (+/-): 0.4476 % / 0.8206 % ||T1||/||T2|| : 8.8235 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 | | 0.983800 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.034321 | | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024136 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.033664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7996 % Double Excitation Contribution (+/-): 0.3923 % / 0.8082 % ||T1||/||T2|| : 9.0721 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 | | 0.967862 | | 5 3 | 2 1 | 26 | | -0.206082 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.030946 | | 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.022937 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.033302 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.022498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021913 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9306534291 25.3243680258 2 0.9307297587 25.3264450600 3 1.3496142691 36.7248724104 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.323803856786355 @@ 8 2 -198.323727527182825 @@ 8 3 -197.904843016842705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7533 % Double Excitation Contribution : 3.2467 % ||T1||/||T2|| : 5.4590 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 | | -0.692367 | | 3 6 | 1 1 | 30 | | 0.693689 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049873 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.049777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6134 % Double Excitation Contribution : 3.3866 % ||T1||/||T2|| : 5.3412 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 | | 0.693520 | | 3 6 | 1 1 | 30 | | 0.692348 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049976 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.050060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196584 Printed all double excitations greater than 0.036805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9072 % Double Excitation Contribution : 5.0928 % ||T1||/||T2|| : 4.3169 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 | | 0.687755 | | 7 2 | 1 1 | 10 | | 0.687751 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.047519 | | 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.047520 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.073881 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.073883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194841 Printed all double excitations greater than 0.045134 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9076768361 24.6991431245 2 0.9314621554 25.3463745872 3 1.3364339481 36.3662176333 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.346780449836103 @@ 8 2 -198.322995130510577 @@ 8 3 -197.918023337782415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8575 % Double Excitation Contribution (+/-): 0.3946 % / 0.7479 % ||T1||/||T2|| : 9.3018 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 | | 0.697969 | | 3 6 | 1 1 | 30 | | 0.697955 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.024306 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.024307 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.023523 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.023523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7355 % Double Excitation Contribution (+/-): 0.4328 % / 0.8317 % ||T1||/||T2|| : 8.8366 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 | | 0.700128 | | 3 6 | 1 1 | 30 | | -0.700126 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.025186 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.025187 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.024359 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.024359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9860 % Double Excitation Contribution (+/-): 0.7278 % / 1.2861 % ||T1||/||T2|| : 6.9752 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 | | 0.696903 | | 7 2 | 1 1 | 10 | | 0.696842 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.035081 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.037754 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.035086 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.037760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028383 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 : -199.2544572858953700 Iter. 1: Coupled cluster CCSD energy : -199.2488166386912951 Iter. 2: Coupled cluster CCSD energy : -199.2551439478611144 Iter. 3: Coupled cluster CCSD energy : -199.2557752322386477 Iter. 4: Coupled cluster CCSD energy : -199.2558198948580639 Iter. 5: Coupled cluster CCSD energy : -199.2558304624202776 Iter. 6: Coupled cluster CCSD energy : -199.2558242410288187 Iter. 7: Coupled cluster CCSD energy : -199.2558222495448206 Iter. 8: Coupled cluster CCSD energy : -199.2558220440394621 Iter. 9: Coupled cluster CCSD energy : -199.2558219689780685 Iter. 10: Coupled cluster CCSD energy : -199.2558219668487141 CCSD energy converged to within 0.10D-07 is -199.255821966849 Final 2-norm of the CC vector function: 4.74088330D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7194867902 Total RSTAR energy: -199.2544572859 Total CCSD energy: -199.2558219668 +--------------------------------------------+ ! 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 0.9229433436 25.1145659259 2 0.9318281011 25.3563324771 3 1.0887395058 29.6261089956 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.332878623278077 @@ 1 2 -198.323993865731893 @@ 1 3 -198.167082461094225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3956 % Double Excitation Contribution : 97.6044 % ||T1||/||T2|| : 0.1567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.107917 | | 7 7 | 1 1 | 89 | | 0.107917 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.595588 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.269436 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.595588 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.269436 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.202491 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.202491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.030956 Printed all double excitations greater than 0.197590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0541 % Double Excitation Contribution : 91.9459 % ||T1||/||T2|| : 0.2960 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 | | -0.239913 | | 6 6 | 1 1 | 82 | | 0.094470 | | 7 7 | 1 1 | 89 | | 0.094470 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.574430 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.255980 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.574430 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.255980 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.201306 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.201306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.056759 Printed all double excitations greater than 0.191777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4896 % Double Excitation Contribution : 3.5104 % ||T1||/||T2|| : 5.2428 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 | | 0.201150 | | 3 3 | 1 1 | 47 | | -0.201150 | | 6 6 | 1 1 | 82 | | 0.664221 | | 7 7 | 1 1 | 89 | | -0.664221 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.042051 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.042051 | | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.045353 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.045353 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.042368 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.042368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037472 -------------------------- 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 0.9922714975 27.0010809596 2 1.0542578885 28.6878164602 3 1.0588215060 28.8119988106 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.263550469328351 @@ 1 2 -198.201564078353215 @@ 1 3 -198.197000460811353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2593 % Double Excitation Contribution (+/-): 0.2699 % / 0.4708 % ||T1||/||T2|| : 11.5764 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 | | 0.213664 | | 2 2 | 1 1 | 40 | | 0.306716 | | 3 3 | 1 1 | 47 | | 0.306716 | | 5 5 | 1 2 | 68 | | 0.365085 | | 6 6 | 1 1 | 82 | | 0.551081 | | 7 7 | 1 1 | 89 | | 0.551081 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.018444 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.018312 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.018312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1325 % Double Excitation Contribution (+/-): 0.2084 % / 0.6590 % ||T1||/||T2|| : 10.6902 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 | | 0.277569 | | 3 3 | 1 1 | 47 | | -0.277569 | | 6 6 | 1 1 | 82 | | 0.645835 | | 7 7 | 1 1 | 89 | | -0.645835 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.026711 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.019074 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.019074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6480 % Double Excitation Contribution (+/-): 0.2635 % / 1.0885 % ||T1||/||T2|| : 8.5419 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 | | 0.534895 | | 5 5 | 1 2 | 68 | | -0.759726 | | 5 5 | 2 2 | 69 | | 0.274632 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.029348 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.028709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023255 ******************************************************************************* -------------------------- 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 0.3679946797 10.0136446161 2 0.9042430723 24.6057056599 3 1.0813230922 29.4242981181 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.887827287163560 @@ 2 2 -198.351578894534867 @@ 2 3 -198.174498874607508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5306 % Double Excitation Contribution : 3.4694 % ||T1||/||T2|| : 5.2748 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 | | 0.952716 | | 5 6 | 2 1 | 53 | | -0.227201 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.089214 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.050811 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.046697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196500 Printed all double excitations greater than 0.037253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4617 % Double Excitation Contribution : 4.5383 % ||T1||/||T2|| : 4.5863 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 | | 0.215848 | | 5 6 | 2 1 | 53 | | 0.939101 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.059606 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.045478 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.057272 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051224 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.050005 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.045457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0777 % Double Excitation Contribution : 5.9223 % ||T1||/||T2|| : 3.9856 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 | | 0.958269 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.051461 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.050478 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.128967 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.072884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048672 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3077677513 8.3747865275 2 0.8808304691 23.9686163175 3 1.0509641467 28.5981891873 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.948054215569613 @@ 2 2 -198.374991497784663 @@ 2 3 -198.204857820127813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.2046 % / 0.7936 % ||T1||/||T2|| : 9.9593 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 | | 0.959054 | | 5 6 | 2 1 | 53 | | -0.250840 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.036793 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.024251 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.028058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6536 % Double Excitation Contribution (+/-): 0.3299 % / 1.0164 % ||T1||/||T2|| : 8.5601 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 | | 0.220738 | | 5 6 | 1 1 | 52 | | 0.236451 | | 5 6 | 2 1 | 53 | | 0.931046 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.029643 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.029577 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.024095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0091 % Double Excitation Contribution (+/-): 0.5602 % / 1.4307 % ||T1||/||T2|| : 7.0163 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 | | 0.946639 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.045873 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.066100 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.037579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 ******************************************************************************* -------------------------- 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 0.3679946797 10.0136446161 2 0.9042430723 24.6057056599 3 1.0813230922 29.4242981181 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.887827287163532 @@ 3 2 -198.351578894534839 @@ 3 3 -198.174498874607508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5306 % Double Excitation Contribution : 3.4694 % ||T1||/||T2|| : 5.2748 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 | | 0.952716 | | 5 7 | 2 1 | 56 | | -0.227201 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.046697 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.089214 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.050811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196500 Printed all double excitations greater than 0.037253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4617 % Double Excitation Contribution : 4.5383 % ||T1||/||T2|| : 4.5863 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 | | 0.215848 | | 5 7 | 2 1 | 56 | | 0.939101 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.045478 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.059606 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.057272 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051224 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.045457 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.050005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0777 % Double Excitation Contribution : 5.9223 % ||T1||/||T2|| : 3.9856 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 | | 0.958269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.051461 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.128967 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.072884 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.050478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048672 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3077677513 8.3747865275 2 0.8808304691 23.9686163175 3 1.0509641467 28.5981891873 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.948054215569613 @@ 3 2 -198.374991497784663 @@ 3 3 -198.204857820127785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.2046 % / 0.7936 % ||T1||/||T2|| : 9.9593 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 | | 0.959054 | | 5 7 | 2 1 | 56 | | -0.250840 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.036793 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.028058 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.024251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6536 % Double Excitation Contribution (+/-): 0.3299 % / 1.0164 % ||T1||/||T2|| : 8.5601 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 | | 0.220738 | | 5 7 | 1 1 | 55 | | 0.236451 | | 5 7 | 2 1 | 56 | | 0.931046 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.029643 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.029577 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.024095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0091 % Double Excitation Contribution (+/-): 0.5602 % / 1.4307 % ||T1||/||T2|| : 7.0163 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 | | 0.946639 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.045873 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.066100 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.037579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 ******************************************************************************* -------------------------- 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 0.9229430821 25.1145588098 2 1.0834261313 29.4815247221 3 1.0887393118 29.6261037190 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.332878884790347 @@ 4 2 -198.172395835540556 @@ 4 3 -198.167082655008187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3364 % Double Excitation Contribution : 98.6636 % ||T1||/||T2|| : 0.1164 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 | | -0.080602 | | 7 6 | 1 1 | 30 | | -0.080602 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.889670 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.201237 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.201237 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.302480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.023120 Printed all double excitations greater than 0.198659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9439 % Double Excitation Contribution : 3.0561 % ||T1||/||T2|| : 5.6322 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 | | 0.212040 | | 3 2 | 1 1 | 10 | | -0.212040 | | 6 7 | 1 1 | 37 | | 0.662380 | | 7 6 | 1 1 | 30 | | -0.662380 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.041612 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.041612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6247 % Double Excitation Contribution : 4.3753 % ||T1||/||T2|| : 4.6750 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 | | 0.200241 | | 3 2 | 1 1 | 10 | | 0.200241 | | 6 7 | 1 1 | 37 | | 0.661239 | | 7 6 | 1 1 | 30 | | 0.661239 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.090292 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.047720 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.042178 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.042178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041834 ******************************************************************************* -------------------------- 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 0.8974956075 24.4220978023 2 1.0542622003 28.6879337909 3 1.0852555089 29.5313046180 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.358326359353953 @@ 4 2 -198.201559766528987 @@ 4 3 -198.170566457972654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3095 % Double Excitation Contribution (+/-): 0.2339 % / 95.4566 % ||T1||/||T2|| : 0.2122 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 | | 0.144857 | | 7 6 | 1 1 | 30 | | -0.144857 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.889210 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.200348 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.200348 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.252113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.041519 Printed all double excitations greater than 0.195643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1326 % Double Excitation Contribution (+/-): 0.2084 % / 0.6590 % ||T1||/||T2|| : 10.6906 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 | | 0.277566 | | 3 2 | 1 1 | 10 | | 0.277566 | | 6 7 | 1 1 | 37 | | 0.645836 | | 7 6 | 1 1 | 30 | | 0.645837 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.019069 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.019069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7522 % Double Excitation Contribution (+/-): 0.2410 % / 1.0068 % ||T1||/||T2|| : 8.8961 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 | | -0.222762 | | 3 2 | 1 1 | 10 | | 0.222762 | | 6 7 | 1 1 | 37 | | -0.665687 | | 7 6 | 1 1 | 30 | | 0.665687 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.041041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022341 ******************************************************************************* -------------------------- 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 0.7689725177 20.9248066257 2 0.9342137486 25.4212492480 3 1.0232490333 27.8440225862 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.486849449160019 @@ 5 2 -198.321608218225919 @@ 5 3 -198.232572933598391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3124 % Double Excitation Contribution : 3.6876 % ||T1||/||T2|| : 5.1106 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 | | 0.261519 | | 3 7 | 1 1 | 90 | | 0.261519 | | 5 1 | 1 3 | 29 | | 0.888254 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.088240 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196278 Printed all double excitations greater than 0.038406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4184 % Double Excitation Contribution : 3.5816 % ||T1||/||T2|| : 5.1885 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 | | -0.690939 | | 3 7 | 1 1 | 90 | | 0.690939 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.049189 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.049189 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.060647 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.060647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4672 % Double Excitation Contribution : 4.5328 % ||T1||/||T2|| : 4.5892 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 | | 0.607572 | | 3 7 | 1 1 | 90 | | 0.607572 | | 5 1 | 1 3 | 29 | | -0.343013 | | 5 1 | 2 3 | 30 | | -0.256697 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.056755 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.056755 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.043674 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.054031 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.054031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195415 Printed all double excitations greater than 0.042581 ******************************************************************************* -------------------------- 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 0.5760944077 15.6763262704 2 0.8726408932 23.7457666212 3 0.9095430641 24.7499257724 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.679727559102133 @@ 5 2 -198.383181073685336 @@ 5 3 -198.346278902762549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3453 % Double Excitation Contribution (+/-): 0.1401 % / 0.5146 % ||T1||/||T2|| : 12.3183 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 | | 0.951646 | | 5 1 | 2 3 | 30 | | -0.278725 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.003943 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008113 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.010246 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007305 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004260 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007376 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007376 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004175 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.011568 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005989 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005865 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005865 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014036 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.009396 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006334 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003654 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007907 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007907 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.013258 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007303 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004017 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004017 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.008956 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.005984 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007091 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003483 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003812 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009973 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006361 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005299 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006986 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008929 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003537 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004287 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003383 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003468 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005394 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003468 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005394 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005299 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004234 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006986 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008929 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003537 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004287 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003383 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003465 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005042 | | 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003449 | | 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003443 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008197 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004782 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004151 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003935 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003494 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004782 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004151 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003935 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003494 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.008771 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.004758 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003329 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004431 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004205 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003437 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003355 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009327 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012677 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003671 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.004758 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003329 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004431 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004205 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003437 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003355 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009327 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012677 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003671 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008101 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004208 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003861 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003496 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008909 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005909 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003919 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003624 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004720 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004596 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006299 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007648 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004989 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.003788 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003753 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003753 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008101 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004208 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003861 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003496 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008909 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005909 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003919 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003624 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004720 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004596 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006299 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007648 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004989 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003753 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.003788 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9835 % Double Excitation Contribution (+/-): 0.3294 % / 0.6871 % ||T1||/||T2|| : 9.8680 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 | | 0.683009 | | 3 7 | 1 1 | 90 | | 0.683009 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.024750 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.024750 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.021784 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.021784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7382 % Double Excitation Contribution (+/-): 0.2961 % / 0.9658 % ||T1||/||T2|| : 8.8459 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 | | 0.696045 | | 3 7 | 1 1 | 90 | | -0.696045 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.024684 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.024684 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.028776 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.028776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022466 ******************************************************************************* -------------------------- 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 0.6198509768 16.8670030815 2 0.8067993128 21.9541260811 3 1.0061267994 27.3781029014 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.635970990088822 @@ 6 2 -198.449022654043318 @@ 6 3 -198.249695167486806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2233 % Double Excitation Contribution : 6.7767 % ||T1||/||T2|| : 3.7090 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 | | 0.935450 | | 5 2 | 2 1 | 23 | | -0.226040 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.160969 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.069095 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.075230 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.070806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193104 Printed all double excitations greater than 0.052064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1084 % Double Excitation Contribution : 3.8916 % ||T1||/||T2|| : 4.9695 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 | | 0.970071 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.069075 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.047360 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.051791 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046749 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.055454 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.039905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8492 % Double Excitation Contribution : 4.1508 % ||T1||/||T2|| : 4.8054 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 | | 0.955464 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.058732 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.058437 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.043672 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.041795 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.043710 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.053407 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.043730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040747 ******************************************************************************* -------------------------- 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 0.5759412676 15.6721591160 2 0.7865305039 21.4025837335 3 0.9956741630 27.0936721981 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.679880699214749 @@ 6 2 -198.469291462983705 @@ 6 3 -198.260147803821638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5799 % Double Excitation Contribution (+/-): 0.2046 % / 1.2155 % ||T1||/||T2|| : 8.3318 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 | | 0.957515 | | 5 2 | 2 1 | 23 | | -0.245659 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.059847 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.034752 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025096 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.032503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7982 % Double Excitation Contribution (+/-): 0.3414 % / 0.8604 % ||T1||/||T2|| : 9.0670 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 | | 0.981790 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.034897 | | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.023306 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.030346 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025041 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.023797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6856 % Double Excitation Contribution (+/-): 0.3030 % / 1.0114 % ||T1||/||T2|| : 8.6650 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 | | 0.963043 | | 5 2 | 2 1 | 23 | | -0.224424 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.028848 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.028168 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.029200 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.024491 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022929 ******************************************************************************* -------------------------- 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 0.6198509768 16.8670030815 2 0.8067993128 21.9541260811 3 1.0061267994 27.3781029014 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.635970990088822 @@ 7 2 -198.449022654043318 @@ 7 3 -198.249695167486806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2233 % Double Excitation Contribution : 6.7767 % ||T1||/||T2|| : 3.7090 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 | | 0.935450 | | 5 3 | 2 1 | 26 | | -0.226040 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.160969 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.069095 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.075230 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.070806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193104 Printed all double excitations greater than 0.052064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1084 % Double Excitation Contribution : 3.8916 % ||T1||/||T2|| : 4.9695 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 | | 0.970071 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.069075 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.047360 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.051791 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.039905 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.055454 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8492 % Double Excitation Contribution : 4.1508 % ||T1||/||T2|| : 4.8054 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 | | 0.955464 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.058732 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.058437 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.043672 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.041795 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.043710 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.053407 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.043730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040747 ******************************************************************************* -------------------------- 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 0.5759412676 15.6721591160 2 0.7865305039 21.4025837335 3 0.9956741630 27.0936721981 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.679880699214749 @@ 7 2 -198.469291462983705 @@ 7 3 -198.260147803821638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5799 % Double Excitation Contribution (+/-): 0.2046 % / 1.2155 % ||T1||/||T2|| : 8.3318 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 | | 0.957515 | | 5 3 | 2 1 | 26 | | -0.245659 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.059847 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.034752 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025096 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.032503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7982 % Double Excitation Contribution (+/-): 0.3414 % / 0.8604 % ||T1||/||T2|| : 9.0670 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 | | 0.981790 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.034897 | | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.023306 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.030346 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.023797 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6856 % Double Excitation Contribution (+/-): 0.3030 % / 1.0114 % ||T1||/||T2|| : 8.6650 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 | | 0.963043 | | 5 3 | 2 1 | 26 | | -0.224424 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.028848 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.028168 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.029200 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.024491 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022929 ******************************************************************************* -------------------------- 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 0.9328574590 25.3843427305 2 0.9342137702 25.4212498346 3 1.0522382927 28.6328604632 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.322964507830619 @@ 8 2 -198.321608196669899 @@ 8 3 -198.203583674143232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4933 % Double Excitation Contribution : 4.5067 % ||T1||/||T2|| : 4.6032 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 | | -0.687419 | | 3 6 | 1 1 | 30 | | 0.687419 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049163 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.049163 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.072054 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.072054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4183 % Double Excitation Contribution : 3.5817 % ||T1||/||T2|| : 5.1884 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 | | 0.690940 | | 3 6 | 1 1 | 30 | | 0.690940 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049190 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.049190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037851 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 : 1.8532 % Double Excitation Contribution : 98.1468 % ||T1||/||T2|| : 0.1374 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 | | -0.084474 | | 3 6 | 1 1 | 30 | | 0.084474 | | 6 3 | 1 1 | 17 | | -0.044809 | | 7 2 | 1 1 | 10 | | 0.044809 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.665396 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.665396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.027227 Printed all double excitations greater than 0.198138 ******************************************************************************* -------------------------- 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 0.9095424253 24.7499083888 2 0.9343848003 25.4259038004 3 1.0560906597 28.7376887015 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.346279541597369 @@ 8 2 -198.321437166567080 @@ 8 3 -198.199731307152490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7382 % Double Excitation Contribution (+/-): 0.2961 % / 0.9657 % ||T1||/||T2|| : 8.8460 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 | | 0.696045 | | 3 6 | 1 1 | 30 | | 0.696045 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.024682 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.024682 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.028778 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.028778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7872 % Double Excitation Contribution (+/-): 0.3299 % / 0.8829 % ||T1||/||T2|| : 9.0252 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 | | 0.698816 | | 3 6 | 1 1 | 30 | | -0.698816 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.024969 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.024969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9817 % Double Excitation Contribution (+/-): 0.2086 % / 94.8098 % ||T1||/||T2|| : 0.2290 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 | | 0.123805 | | 3 6 | 1 1 | 30 | | 0.123805 | | 6 3 | 1 1 | 17 | | 0.094969 | | 7 2 | 1 1 | 10 | | 0.094969 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.654119 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.654119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.044639 Printed all double excitations greater than 0.194955 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 : -199.2558219668487141 Iter. 1: Coupled cluster CC3 energy : -199.2696733923099828 Iter. 2: Coupled cluster CC3 energy : -199.2691666579671619 Iter. 3: Coupled cluster CC3 energy : -199.2695403624300923 Iter. 4: Coupled cluster CC3 energy : -199.2695585399110314 Iter. 5: Coupled cluster CC3 energy : -199.2695488951914911 Iter. 6: Coupled cluster CC3 energy : -199.2695479759258603 Iter. 7: Coupled cluster CC3 energy : -199.2695484675773230 Iter. 8: Coupled cluster CC3 energy : -199.2695482076918267 Iter. 9: Coupled cluster CC3 energy : -199.2695482549995347 Iter. 10: Coupled cluster CC3 energy : -199.2695482401393576 Iter. 11: Coupled cluster CC3 energy : -199.2695482463451526 CC3 energy converged to within 0.10D-07 is -199.269548246345 Final 2-norm of the CC vector function: 8.49307829D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7194867902 Total RSTAR energy: -199.2558219668 Total CC3 energy: -199.2695482463 +--------------------------------------------+ ! 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= 1.088740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7480815108 20.3563334104 2 0.7691769847 20.9303704551 3 1.0882774416 29.6135355893 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.521466735559272 @@ 1 2 -198.500371261683739 @@ 1 3 -198.181270804785640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5705 % Double Excitation Contribution : 99.4295 % ||T1||/||T2|| : 0.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.051097 | | 7 7 | 1 1 | 89 | | 0.051097 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.613855 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.278011 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.613855 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.278011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.015107 Printed all double excitations greater than 0.199429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5874 % Double Excitation Contribution : 97.4126 % ||T1||/||T2|| : 0.1630 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 | | -0.138392 | | 6 6 | 1 1 | 82 | | 0.049628 | | 7 7 | 1 1 | 89 | | 0.049628 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.598617 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.270868 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598617 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.270868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.032171 Printed all double excitations greater than 0.197396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1031 % Double Excitation Contribution : 3.8969 % ||T1||/||T2|| : 4.9660 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 | | 0.198493 | | 3 3 | 1 1 | 47 | | -0.198493 | | 6 6 | 1 1 | 82 | | 0.663549 | | 7 7 | 1 1 | 89 | | -0.663549 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.046045 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.046045 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.041212 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.041212 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.048904 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.048904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039481 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.088277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748096 20.356730 2 0.769190 20.930724 3 1.088277 29.613521 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.181271354200788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5706 % Double Excitation Contribution : 99.4294 % ||T1||/||T2|| : 0.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.051100 | | 7 7 | 1 1 | 89 | | 0.051100 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.613855 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.278011 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.613855 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.278011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.015107 Printed all double excitations greater than 0.199429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5874 % Double Excitation Contribution : 97.4126 % ||T1||/||T2|| : 0.1630 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 | | -0.138392 | | 6 6 | 1 1 | 82 | | 0.049628 | | 7 7 | 1 1 | 89 | | 0.049628 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.598617 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.270868 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598617 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.270868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.032171 Printed all double excitations greater than 0.197396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1031 % Double Excitation Contribution : 3.8969 % ||T1||/||T2|| : 4.9660 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 | | 0.198493 | | 3 3 | 1 1 | 47 | | -0.198493 | | 6 6 | 1 1 | 82 | | 0.663549 | | 7 7 | 1 1 | 89 | | -0.663549 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.046045 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.046045 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.041212 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.041212 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.048904 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.048904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039481 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= 0.769190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757985 20.625821 2 0.778155 21.174661 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= 0.778155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757727 20.618801 2 0.777920 21.168283 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= 0.777920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757733 20.618975 2 0.777926 21.168439 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.491622387793939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6109 % Double Excitation Contribution : 99.3891 % ||T1||/||T2|| : 0.0784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.052983 | | 7 7 | 1 1 | 89 | | 0.052983 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.611771 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.279251 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611771 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.279251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.015632 Printed all double excitations greater than 0.199388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6953 % Double Excitation Contribution : 97.3047 % ||T1||/||T2|| : 0.1664 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 | | -0.140847 | | 6 6 | 1 1 | 82 | | 0.051246 | | 7 7 | 1 1 | 89 | | 0.051246 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.596704 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.271782 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.596704 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.271782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.032834 Printed all double excitations greater than 0.197286 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758315 20.634801 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.758315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758299 20.634372 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.511249005616207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6131 % Double Excitation Contribution : 99.3869 % ||T1||/||T2|| : 0.0785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.053083 | | 7 7 | 1 1 | 89 | | 0.053083 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.611653 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.279320 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611653 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.279320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.015660 Printed all double excitations greater than 0.199386 -------------------------- 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= 1.058822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9935952886 27.0371031471 2 1.0552579622 28.7150298513 3 1.0562073630 28.7408643590 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.275952957751485 @@ 1 2 -198.214290284099292 @@ 1 3 -198.213340883381562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0936 % Double Excitation Contribution (+/-): 0.3247 % / 0.5817 % ||T1||/||T2|| : 10.4560 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 | | 0.212502 | | 2 2 | 1 1 | 40 | | 0.306472 | | 3 3 | 1 1 | 47 | | 0.306472 | | 5 5 | 1 2 | 68 | | 0.379597 | | 6 6 | 1 1 | 82 | | 0.545730 | | 7 7 | 1 1 | 89 | | 0.545730 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020839 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020527 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.2531 % / 0.7918 % ||T1||/||T2|| : 9.7314 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 | | 0.279656 | | 3 3 | 1 1 | 47 | | -0.279656 | | 6 6 | 1 1 | 82 | | 0.644232 | | 7 7 | 1 1 | 89 | | -0.644232 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030398 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.021734 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.021734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2994 % Double Excitation Contribution (+/-): 0.3282 % / 1.3724 % ||T1||/||T2|| : 7.6029 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 | | 0.524496 | | 5 5 | 1 2 | 68 | | -0.758573 | | 5 5 | 2 2 | 69 | | 0.275884 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.032606 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.031674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026081 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= 1.056207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.993592 27.037006 2 1.055253 28.714904 3 1.056206 28.740828 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.213342205115538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0936 % Double Excitation Contribution (+/-): 0.3247 % / 0.5816 % ||T1||/||T2|| : 10.4560 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 | | 0.212509 | | 2 2 | 1 1 | 40 | | 0.306473 | | 3 3 | 1 1 | 47 | | 0.306473 | | 5 5 | 1 2 | 68 | | 0.379587 | | 6 6 | 1 1 | 82 | | 0.545732 | | 7 7 | 1 1 | 89 | | 0.545732 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020839 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020527 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.2531 % / 0.7918 % ||T1||/||T2|| : 9.7314 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 | | 0.279656 | | 3 3 | 1 1 | 47 | | -0.279656 | | 6 6 | 1 1 | 82 | | 0.644232 | | 7 7 | 1 1 | 89 | | -0.644232 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030398 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.021734 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.021734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2994 % Double Excitation Contribution (+/-): 0.3282 % / 1.3724 % ||T1||/||T2|| : 7.6029 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 | | 0.524493 | | 5 5 | 1 2 | 68 | | -0.758579 | | 5 5 | 2 2 | 69 | | 0.275884 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.032607 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.031674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026081 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.055253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.993590 27.036971 2 1.055252 28.714858 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.214296603218145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0936 % Double Excitation Contribution (+/-): 0.3247 % / 0.5816 % ||T1||/||T2|| : 10.4560 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 | | 0.212509 | | 2 2 | 1 1 | 40 | | 0.306473 | | 3 3 | 1 1 | 47 | | 0.306473 | | 5 5 | 1 2 | 68 | | 0.379587 | | 6 6 | 1 1 | 82 | | 0.545732 | | 7 7 | 1 1 | 89 | | 0.545732 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020839 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020527 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.2531 % / 0.7918 % ||T1||/||T2|| : 9.7314 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 | | 0.279656 | | 3 3 | 1 1 | 47 | | -0.279656 | | 6 6 | 1 1 | 82 | | 0.644232 | | 7 7 | 1 1 | 89 | | -0.644232 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030398 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.021734 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.021734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.993590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.993559 27.036125 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.275988905142100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0960 % Double Excitation Contribution (+/-): 0.3237 % / 0.5803 % ||T1||/||T2|| : 10.4701 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 | | 0.212499 | | 2 2 | 1 1 | 40 | | 0.306445 | | 3 3 | 1 1 | 47 | | 0.306445 | | 5 5 | 1 2 | 68 | | 0.379540 | | 6 6 | 1 1 | 82 | | 0.545776 | | 7 7 | 1 1 | 89 | | 0.545776 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020788 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020495 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019015 ******************************************************************************* -------------------------- 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= 1.081323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3666165692 9.9761443215 2 0.9027053123 24.5638610810 3 1.0782900994 29.3417661859 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.902931677172944 @@ 2 2 -198.366842934058070 @@ 2 3 -198.191258146896729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8418 % Double Excitation Contribution : 4.1582 % ||T1||/||T2|| : 4.8009 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 | | 0.948693 | | 5 6 | 2 1 | 53 | | -0.228879 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.104250 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057356 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195798 Printed all double excitations greater than 0.040783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9698 % Double Excitation Contribution : 6.0302 % ||T1||/||T2|| : 3.9475 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 | | 0.219082 | | 5 6 | 2 1 | 53 | | 0.930627 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074603 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.058434 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.067019 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056751 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.059953 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.059240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193876 Printed all double excitations greater than 0.049113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4967 % Double Excitation Contribution : 8.5033 % ||T1||/||T2|| : 3.2803 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 | | 0.947273 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060088 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.060382 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.171176 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.086706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191308 Printed all double excitations greater than 0.058321 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.078290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366619 9.976199 2 0.902702 24.563760 3 1.078284 29.341602 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.191264198168511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8418 % Double Excitation Contribution : 4.1582 % ||T1||/||T2|| : 4.8009 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 | | 0.948694 | | 5 6 | 2 1 | 53 | | -0.228874 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.104250 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057356 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195798 Printed all double excitations greater than 0.040783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9697 % Double Excitation Contribution : 6.0303 % ||T1||/||T2|| : 3.9475 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 | | 0.219070 | | 5 6 | 2 1 | 53 | | 0.930630 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074603 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.058434 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.067019 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056751 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.059953 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.059241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193876 Printed all double excitations greater than 0.049113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4967 % Double Excitation Contribution : 8.5033 % ||T1||/||T2|| : 3.2803 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 | | 0.947275 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060088 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.060382 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.171175 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.086706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191308 Printed all double excitations greater than 0.058321 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= 0.902702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366779 9.980569 2 0.902670 24.562904 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.366878110254049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8651 % Double Excitation Contribution : 4.1349 % ||T1||/||T2|| : 4.8150 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 | | 0.948877 | | 5 6 | 2 1 | 53 | | -0.228637 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.103770 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057174 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195821 Printed all double excitations greater than 0.040669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0457 % Double Excitation Contribution : 5.9543 % ||T1||/||T2|| : 3.9742 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 | | 0.218608 | | 5 6 | 2 1 | 53 | | 0.931177 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073822 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.057721 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.066660 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056586 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.059517 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.058592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048803 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367236 9.993006 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367236 9.992999 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.902312267928238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9256 % Double Excitation Contribution : 4.0744 % ||T1||/||T2|| : 4.8522 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 | | 0.949342 | | 5 6 | 2 1 | 53 | | -0.228050 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.102516 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.056681 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040370 ******************************************************************************* -------------------------- 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= 1.050964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3070294860 8.3546973063 2 0.8798149603 23.9409829193 3 1.0485053821 28.5312827985 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.962518760384086 @@ 2 2 -198.389733286011250 @@ 2 3 -198.221042864248233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8124 % Double Excitation Contribution (+/-): 0.2333 % / 0.9543 % ||T1||/||T2|| : 9.1217 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 | | 0.957361 | | 5 6 | 2 1 | 53 | | -0.253431 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.043162 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027197 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2005 % Double Excitation Contribution (+/-): 0.4397 % / 1.3597 % ||T1||/||T2|| : 7.3873 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 | | 0.220185 | | 5 6 | 1 1 | 52 | | 0.241938 | | 5 6 | 2 1 | 53 | | 0.927190 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029842 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034384 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034541 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.029126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0823 % Double Excitation Contribution (+/-): 0.8175 % / 2.1003 % ||T1||/||T2|| : 5.7683 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 | | 0.945911 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.059710 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.034304 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.087836 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.044912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034163 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.048505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307029 8.354680 2 0.879808 23.940784 3 1.048494 28.530967 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.221054477279893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8124 % Double Excitation Contribution (+/-): 0.2333 % / 0.9543 % ||T1||/||T2|| : 9.1217 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 | | 0.957362 | | 5 6 | 2 1 | 53 | | -0.253427 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.043162 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027198 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2005 % Double Excitation Contribution (+/-): 0.4397 % / 1.3597 % ||T1||/||T2|| : 7.3873 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 | | 0.220166 | | 5 6 | 1 1 | 52 | | 0.241929 | | 5 6 | 2 1 | 53 | | 0.927196 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029842 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034384 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034542 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.029126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0823 % Double Excitation Contribution (+/-): 0.8175 % / 2.1002 % ||T1||/||T2|| : 5.7683 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 | | 0.945915 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.059710 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.034304 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.087835 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.044912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034163 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= 0.879808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307169 8.358500 2 0.879763 23.939560 Converged root to diff. 0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.389785578956520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8190 % Double Excitation Contribution (+/-): 0.2322 % / 0.9487 % ||T1||/||T2|| : 9.1474 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 | | 0.957465 | | 5 6 | 2 1 | 53 | | -0.253174 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.042963 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027120 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2221 % Double Excitation Contribution (+/-): 0.4343 % / 1.3436 % ||T1||/||T2|| : 7.4329 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 | | 0.219938 | | 5 6 | 1 1 | 52 | | 0.241423 | | 5 6 | 2 1 | 53 | | 0.927514 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029504 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034184 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034364 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.028921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026667 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307618 8.370721 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307618 8.370723 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 -198.961929835143650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8381 % Double Excitation Contribution (+/-): 0.2295 % / 0.9323 % ||T1||/||T2|| : 9.2232 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 | | 0.957748 | | 5 6 | 2 1 | 53 | | -0.252508 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.042338 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.026877 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021558 ******************************************************************************* -------------------------- 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= 1.081323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3666165692 9.9761443215 2 0.9027053123 24.5638610810 3 1.0782900994 29.3417661859 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.902931677172944 @@ 3 2 -198.366842934058042 @@ 3 3 -198.191258146896729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8418 % Double Excitation Contribution : 4.1582 % ||T1||/||T2|| : 4.8009 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 | | 0.948693 | | 5 7 | 2 1 | 56 | | -0.228879 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049354 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.104250 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195798 Printed all double excitations greater than 0.040783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9698 % Double Excitation Contribution : 6.0302 % ||T1||/||T2|| : 3.9475 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 | | 0.219082 | | 5 7 | 2 1 | 56 | | 0.930627 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.058434 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074603 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.067019 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056751 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.059240 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.059953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193876 Printed all double excitations greater than 0.049113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4967 % Double Excitation Contribution : 8.5033 % ||T1||/||T2|| : 3.2803 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 | | 0.947273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060088 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.171176 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.086706 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.060382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191308 Printed all double excitations greater than 0.058321 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.078290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366619 9.976199 2 0.902702 24.563760 3 1.078284 29.341602 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.191264198168511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8418 % Double Excitation Contribution : 4.1582 % ||T1||/||T2|| : 4.8009 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 | | 0.948694 | | 5 7 | 2 1 | 56 | | -0.228874 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049354 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.104250 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195798 Printed all double excitations greater than 0.040783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9697 % Double Excitation Contribution : 6.0303 % ||T1||/||T2|| : 3.9475 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 | | 0.219070 | | 5 7 | 2 1 | 56 | | 0.930630 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.058434 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074603 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.067019 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056751 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.059241 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.059953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193876 Printed all double excitations greater than 0.049113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4967 % Double Excitation Contribution : 8.5033 % ||T1||/||T2|| : 3.2803 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 | | 0.947275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060088 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.171175 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.086706 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.060382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191308 Printed all double excitations greater than 0.058321 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= 0.902702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366779 9.980569 2 0.902670 24.562904 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.366878110254049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8651 % Double Excitation Contribution : 4.1349 % ||T1||/||T2|| : 4.8150 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 | | 0.948877 | | 5 7 | 2 1 | 56 | | -0.228637 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049292 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.103770 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195821 Printed all double excitations greater than 0.040669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0457 % Double Excitation Contribution : 5.9543 % ||T1||/||T2|| : 3.9742 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 | | 0.218608 | | 5 7 | 2 1 | 56 | | 0.931177 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.057721 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073822 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.066660 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056586 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.058592 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.059517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048803 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367236 9.993006 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367236 9.992999 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.902312267928238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9256 % Double Excitation Contribution : 4.0744 % ||T1||/||T2|| : 4.8522 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 | | 0.949342 | | 5 7 | 2 1 | 56 | | -0.228050 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049133 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.102516 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.056681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040370 ******************************************************************************* -------------------------- 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= 1.050964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3070294860 8.3546973063 2 0.8798149603 23.9409829193 3 1.0485053821 28.5312827985 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.962518760384086 @@ 3 2 -198.389733286011250 @@ 3 3 -198.221042864248233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8124 % Double Excitation Contribution (+/-): 0.2333 % / 0.9543 % ||T1||/||T2|| : 9.1217 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 | | 0.957361 | | 5 7 | 2 1 | 56 | | -0.253431 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.043162 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031463 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2005 % Double Excitation Contribution (+/-): 0.4397 % / 1.3597 % ||T1||/||T2|| : 7.3873 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 | | 0.220185 | | 5 7 | 1 1 | 55 | | 0.241938 | | 5 7 | 2 1 | 56 | | 0.927190 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029842 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034384 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034541 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.029126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0823 % Double Excitation Contribution (+/-): 0.8175 % / 2.1003 % ||T1||/||T2|| : 5.7683 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 | | 0.945911 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.059710 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.087836 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.044912 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.034304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034163 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.048505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307029 8.354680 2 0.879808 23.940784 3 1.048494 28.530967 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.221054477279893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8124 % Double Excitation Contribution (+/-): 0.2333 % / 0.9543 % ||T1||/||T2|| : 9.1217 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 | | 0.957362 | | 5 7 | 2 1 | 56 | | -0.253427 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.043162 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031463 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2005 % Double Excitation Contribution (+/-): 0.4397 % / 1.3597 % ||T1||/||T2|| : 7.3873 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 | | 0.220166 | | 5 7 | 1 1 | 55 | | 0.241929 | | 5 7 | 2 1 | 56 | | 0.927196 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029842 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034384 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034542 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.029126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0823 % Double Excitation Contribution (+/-): 0.8175 % / 2.1002 % ||T1||/||T2|| : 5.7683 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 | | 0.945915 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.059710 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.087835 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.044912 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.034304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034163 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= 0.879808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307169 8.358500 2 0.879763 23.939560 Converged root to diff. 0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.389785578956520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8190 % Double Excitation Contribution (+/-): 0.2322 % / 0.9487 % ||T1||/||T2|| : 9.1474 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 | | 0.957465 | | 5 7 | 2 1 | 56 | | -0.253174 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.042963 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031331 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2221 % Double Excitation Contribution (+/-): 0.4343 % / 1.3436 % ||T1||/||T2|| : 7.4329 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 | | 0.219938 | | 5 7 | 1 1 | 55 | | 0.241423 | | 5 7 | 2 1 | 56 | | 0.927514 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029504 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034184 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034364 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.028921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026667 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307618 8.370721 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307618 8.370723 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 -198.961929835143650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8381 % Double Excitation Contribution (+/-): 0.2295 % / 0.9323 % ||T1||/||T2|| : 9.2232 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 | | 0.957748 | | 5 7 | 2 1 | 56 | | -0.252508 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.042338 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030952 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.026877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021558 ******************************************************************************* -------------------------- 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= 1.088739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7480817363 20.3563395479 2 1.0842655283 29.5043658767 3 1.0882773243 29.6135323981 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.521466510009105 @@ 4 2 -198.185282718025860 @@ 4 3 -198.181270922059525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3157 % Double Excitation Contribution : 99.6843 % ||T1||/||T2|| : 0.0563 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 | | -0.038009 | | 7 6 | 1 1 | 30 | | -0.038009 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.913242 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.206801 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.206801 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.240453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.011237 Printed all double excitations greater than 0.199684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3229 % Double Excitation Contribution : 3.6771 % ||T1||/||T2|| : 5.1181 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 | | 0.212155 | | 3 2 | 1 1 | 10 | | -0.212155 | | 6 7 | 1 1 | 37 | | 0.659988 | | 7 6 | 1 1 | 30 | | -0.659988 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047868 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4558 % Double Excitation Contribution : 4.5442 % ||T1||/||T2|| : 4.5832 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 | | 0.197823 | | 3 2 | 1 1 | 10 | | 0.197823 | | 6 7 | 1 1 | 37 | | 0.661310 | | 7 6 | 1 1 | 30 | | 0.661310 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.053089 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043379 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043379 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.048739 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.048739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195403 Printed all double excitations greater than 0.042634 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= 1.088277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748097 20.356760 2 1.084265 29.504351 3 1.088277 29.613520 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.181271372105755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3157 % Double Excitation Contribution : 99.6843 % ||T1||/||T2|| : 0.0563 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 | | -0.038011 | | 7 6 | 1 1 | 30 | | -0.038011 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.913242 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.206801 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.206801 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.240453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.011238 Printed all double excitations greater than 0.199684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3229 % Double Excitation Contribution : 3.6771 % ||T1||/||T2|| : 5.1181 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 | | 0.212155 | | 3 2 | 1 1 | 10 | | -0.212155 | | 6 7 | 1 1 | 37 | | 0.659988 | | 7 6 | 1 1 | 30 | | -0.659988 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047868 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4558 % Double Excitation Contribution : 4.5442 % ||T1||/||T2|| : 4.5832 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 | | 0.197823 | | 3 2 | 1 1 | 10 | | 0.197823 | | 6 7 | 1 1 | 37 | | 0.661310 | | 7 6 | 1 1 | 30 | | 0.661310 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.053091 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043379 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043379 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.048739 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.048739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195403 Printed all double excitations greater than 0.042634 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.084265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748231 20.360403 2 1.084260 29.504218 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.185288159259187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3159 % Double Excitation Contribution : 99.6841 % ||T1||/||T2|| : 0.0563 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 | | -0.038022 | | 7 6 | 1 1 | 30 | | -0.038022 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.913216 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.206814 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.206814 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.240517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.011241 Printed all double excitations greater than 0.199684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3229 % Double Excitation Contribution : 3.6771 % ||T1||/||T2|| : 5.1181 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 | | 0.212155 | | 3 2 | 1 1 | 10 | | -0.212155 | | 6 7 | 1 1 | 37 | | 0.659988 | | 7 6 | 1 1 | 30 | | -0.659988 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047868 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038351 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758586 20.642186 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.758586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758291 20.634138 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.758291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758299 20.634368 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.511249135510241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3399 % Double Excitation Contribution : 99.6601 % ||T1||/||T2|| : 0.0584 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 | | -0.039523 | | 7 6 | 1 1 | 30 | | -0.039523 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.910616 | | 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.207919 | | 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.207919 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.247093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.011660 Printed all double excitations greater than 0.199660 ******************************************************************************* -------------------------- 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= 1.085256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7144016792 19.4398585731 2 1.0552761462 28.7155246605 3 1.0850341628 29.5252814852 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.555146567138138 @@ 4 2 -198.214272100193853 @@ 4 3 -198.184514083533116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0578 % Double Excitation Contribution (+/-): 0.2113 % / 98.7309 % ||T1||/||T2|| : 0.1034 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 | | 0.069582 | | 7 6 | 1 1 | 30 | | -0.069582 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.923541 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.206286 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.206286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.020570 Printed all double excitations greater than 0.198939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9539 % Double Excitation Contribution (+/-): 0.2534 % / 0.7927 % ||T1||/||T2|| : 9.7259 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 | | 0.279691 | | 3 2 | 1 1 | 10 | | 0.279691 | | 6 7 | 1 1 | 37 | | 0.644212 | | 7 6 | 1 1 | 30 | | 0.644212 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.021748 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.021748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5700 % Double Excitation Contribution (+/-): 0.3185 % / 1.1114 % ||T1||/||T2|| : 8.3025 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 | | -0.221861 | | 3 2 | 1 1 | 10 | | 0.221861 | | 6 7 | 1 1 | 37 | | -0.665281 | | 7 6 | 1 1 | 30 | | 0.665281 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.025988 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.023988 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023916 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= 1.085034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.714410 19.440080 2 1.055276 28.715514 3 1.085034 29.525270 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.184514518141640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0579 % Double Excitation Contribution (+/-): 0.2113 % / 98.7308 % ||T1||/||T2|| : 0.1034 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 | | 0.069584 | | 7 6 | 1 1 | 30 | | -0.069584 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.923540 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.206286 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.206286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.020571 Printed all double excitations greater than 0.198939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9539 % Double Excitation Contribution (+/-): 0.2534 % / 0.7927 % ||T1||/||T2|| : 9.7259 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 | | 0.279691 | | 3 2 | 1 1 | 10 | | 0.279691 | | 6 7 | 1 1 | 37 | | 0.644212 | | 7 6 | 1 1 | 30 | | 0.644212 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.021748 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.021748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5700 % Double Excitation Contribution (+/-): 0.3185 % / 1.1114 % ||T1||/||T2|| : 8.3025 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 | | -0.221861 | | 3 2 | 1 1 | 10 | | 0.221861 | | 6 7 | 1 1 | 37 | | -0.665281 | | 7 6 | 1 1 | 30 | | 0.665281 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.025988 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.023988 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023916 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.055276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.715499 19.469725 2 1.055255 28.714957 Converged root to diff. 0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.214292955328119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0657 % Double Excitation Contribution (+/-): 0.2112 % / 98.7230 % ||T1||/||T2|| : 0.1038 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 | | 0.069862 | | 7 6 | 1 1 | 30 | | -0.069862 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.923251 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.206441 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.206441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.020647 Printed all double excitations greater than 0.198931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.2531 % / 0.7919 % ||T1||/||T2|| : 9.7314 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 | | 0.279657 | | 3 2 | 1 1 | 10 | | 0.279657 | | 6 7 | 1 1 | 37 | | 0.644232 | | 7 6 | 1 1 | 30 | | 0.644232 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.021735 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.021735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.715499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.726850 19.778606 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.726850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.726502 19.769113 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.726502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.726512 19.769403 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.543036025410231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1526 % Double Excitation Contribution (+/-): 0.2105 % / 98.6369 % ||T1||/||T2|| : 0.1080 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 | | 0.072842 | | 7 6 | 1 1 | 30 | | -0.072842 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.920410 | | 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.207813 | | 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.207813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.021472 Printed all double excitations greater than 0.198844 ******************************************************************************* -------------------------- 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= 1.023249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7651173103 20.8199010952 2 0.9346182772 25.4322570300 3 1.0207979320 27.7773247272 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.504430936085782 @@ 5 2 -198.334929969165671 @@ 5 3 -198.248750314387905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6404 % Double Excitation Contribution : 4.3596 % ||T1||/||T2|| : 4.6838 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 | | 0.242887 | | 3 7 | 1 1 | 90 | | 0.242887 | | 5 1 | 1 3 | 29 | | 0.895519 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.100436 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3572 % Double Excitation Contribution : 4.6428 % ||T1||/||T2|| : 4.5319 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 | | -0.686962 | | 3 7 | 1 1 | 90 | | 0.686962 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.057063 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.057063 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068355 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2500 % Double Excitation Contribution : 6.7500 % ||T1||/||T2|| : 3.7168 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 | | 0.603564 | | 3 7 | 1 1 | 90 | | 0.603564 | | 5 1 | 1 3 | 29 | | -0.332728 | | 5 1 | 2 3 | 30 | | -0.244660 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.065591 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.065591 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.054626 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062540 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.062540 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.057915 | | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.052148 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.057915 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.052148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051961 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765121 20.820008 2 0.934615 25.432169 3 1.020794 27.777231 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.248753776036210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6404 % Double Excitation Contribution : 4.3596 % ||T1||/||T2|| : 4.6838 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 | | 0.242900 | | 3 7 | 1 1 | 90 | | 0.242900 | | 5 1 | 1 3 | 29 | | 0.895512 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.100435 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3572 % Double Excitation Contribution : 4.6428 % ||T1||/||T2|| : 4.5319 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 | | -0.686962 | | 3 7 | 1 1 | 90 | | 0.686962 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.057063 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.057063 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068355 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2500 % Double Excitation Contribution : 6.7500 % ||T1||/||T2|| : 3.7168 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 | | 0.603564 | | 3 7 | 1 1 | 90 | | 0.603564 | | 5 1 | 1 3 | 29 | | -0.332728 | | 5 1 | 2 3 | 30 | | -0.244660 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.065591 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.065591 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.054626 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062540 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.062540 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.057915 | | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.052148 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.057915 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.052148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051961 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= 0.934615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765281 20.824353 2 0.934565 25.430815 Converged root to diff. 0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.334982975287346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6525 % Double Excitation Contribution : 4.3475 % ||T1||/||T2|| : 4.6906 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 | | 0.243385 | | 3 7 | 1 1 | 90 | | 0.243385 | | 5 1 | 1 3 | 29 | | 0.895321 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.100245 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195604 Printed all double excitations greater than 0.041701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3880 % Double Excitation Contribution : 4.6120 % ||T1||/||T2|| : 4.5478 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 | | -0.687079 | | 3 7 | 1 1 | 90 | | 0.687079 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.056899 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.056899 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068151 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042951 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765576 20.832393 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765576 20.832381 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.503972304094248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6742 % Double Excitation Contribution : 4.3258 % ||T1||/||T2|| : 4.7029 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 | | 0.244310 | | 3 7 | 1 1 | 90 | | 0.244310 | | 5 1 | 1 3 | 29 | | 0.894946 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.099896 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041597 ******************************************************************************* -------------------------- 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= 0.909543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5761983756 15.6791553807 2 0.8714826694 23.7142497499 3 0.8983607648 24.4456399314 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.693349870705191 @@ 5 2 -198.398065576926911 @@ 5 3 -198.371187481497429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2603 % Double Excitation Contribution (+/-): 0.1540 % / 0.5858 % ||T1||/||T2|| : 11.5837 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 | | 0.951411 | | 5 1 | 2 3 | 30 | | -0.278544 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004056 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008772 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011089 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007542 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004483 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007798 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007798 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004462 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012082 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006335 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006122 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006122 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016087 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010081 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006580 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003704 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008707 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008707 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014376 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007911 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004304 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004304 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009436 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006097 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007296 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003599 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003854 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010638 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006718 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005567 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007753 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009877 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003859 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004613 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003481 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005527 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005527 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005567 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004453 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007753 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009877 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003859 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004613 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003481 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003561 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005144 | | 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003451 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008850 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004934 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004223 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004081 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004934 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004223 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004081 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009147 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003498 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005034 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004391 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004338 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003564 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010167 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013546 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003929 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003498 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005034 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004391 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004338 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003564 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010167 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013546 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003929 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009210 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004663 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004140 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003639 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010061 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006559 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004308 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003721 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006915 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005670 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006886 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008136 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005267 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004459 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004266 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004266 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009210 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004663 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004140 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003639 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010061 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006559 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004308 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003721 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006915 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005670 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006886 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008136 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005267 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004266 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004459 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8403 % Double Excitation Contribution (+/-): 0.4114 % / 2.7483 % ||T1||/||T2|| : 5.5361 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 | | 0.676439 | | 3 7 | 1 1 | 90 | | 0.676439 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.094418 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.094418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2218 % Double Excitation Contribution (+/-): 0.3679 % / 20.4103 % ||T1||/||T2|| : 1.9526 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 | | 0.625571 | | 3 7 | 1 1 | 90 | | -0.625571 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.294926 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.294926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.178013 Printed all double excitations greater than 0.091166 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= 0.898361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576206 15.679365 2 0.871483 23.714247 3 0.898474 24.448708 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= 0.898474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576206 15.679363 2 0.871483 23.714253 3 0.898473 24.448703 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.371074928178757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2603 % Double Excitation Contribution (+/-): 0.1540 % / 0.5858 % ||T1||/||T2|| : 11.5837 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 | | 0.951410 | | 5 1 | 2 3 | 30 | | -0.278544 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004056 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008772 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011089 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007542 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004483 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007798 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007798 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004462 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012082 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006335 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006122 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006122 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016087 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010081 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006580 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003704 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008707 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008707 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014376 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007911 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004304 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004304 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009436 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006097 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007296 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003599 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003854 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010637 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006718 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005567 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007753 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009876 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003859 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004613 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003481 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005527 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005527 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005567 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004453 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007753 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009876 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003859 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004613 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003481 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003561 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005144 | | 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003451 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008850 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004934 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004223 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004081 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004934 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004223 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004081 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009147 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003497 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005035 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004391 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004338 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003564 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010167 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013546 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003929 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003497 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005035 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004391 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004338 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003564 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010167 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013546 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003929 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009210 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004663 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004140 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003639 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010061 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006558 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004308 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003721 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006917 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005670 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006886 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008136 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005267 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004459 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004266 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004266 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009210 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004663 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004140 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003639 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010061 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006558 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004308 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003721 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006917 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005670 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006886 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008136 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005267 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004266 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004459 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8418 % Double Excitation Contribution (+/-): 0.4111 % / 2.7470 % ||T1||/||T2|| : 5.5375 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 | | 0.676446 | | 3 7 | 1 1 | 90 | | 0.676446 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.094396 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.094396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196816 Printed all double excitations greater than 0.035542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5098 % Double Excitation Contribution (+/-): 0.3680 % / 20.1222 % ||T1||/||T2|| : 1.9699 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 | | 0.626689 | | 3 7 | 1 1 | 90 | | -0.626689 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.292723 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.292723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.178337 Printed all double excitations greater than 0.090532 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= 0.871483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576242 15.680339 2 0.871513 23.715069 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.398035454357625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2608 % Double Excitation Contribution (+/-): 0.1539 % / 0.5854 % ||T1||/||T2|| : 11.5876 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 | | 0.951418 | | 5 1 | 2 3 | 30 | | -0.278525 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004055 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008769 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011084 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007541 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004482 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007796 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007796 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004462 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012080 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006334 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006120 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006120 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016077 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010077 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006579 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003704 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008702 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008702 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014372 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007907 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004302 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004302 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009434 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006097 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007296 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003598 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003853 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010634 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006716 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005565 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007747 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009869 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003857 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004611 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003480 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005526 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005526 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005565 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004451 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007747 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009869 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003857 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004611 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003480 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003560 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005144 | | 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003451 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008846 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004933 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004223 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004080 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004933 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004223 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004080 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009143 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003495 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005032 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004391 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004338 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003563 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010162 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013540 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003928 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003495 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005032 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004391 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004338 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003563 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010162 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013540 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003928 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009206 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004662 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004138 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003638 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010056 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006554 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004307 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003720 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006898 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005663 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006883 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008133 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005265 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004458 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004264 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004264 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009206 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004662 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004138 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003638 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010056 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006554 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004307 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003720 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006898 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005663 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006883 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008133 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005265 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004264 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004458 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9086 % Double Excitation Contribution (+/-): 0.4106 % / 2.6807 % ||T1||/||T2|| : 5.5989 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 | | 0.676650 | | 3 7 | 1 1 | 90 | | 0.676650 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.092851 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.092851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035165 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576569 15.689230 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576568 15.689224 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.692979848848751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2651 % Double Excitation Contribution (+/-): 0.1532 % / 0.5818 % ||T1||/||T2|| : 11.6220 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 | | 0.951480 | | 5 1 | 2 3 | 30 | | -0.278363 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004052 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008737 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011043 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007535 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004473 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007779 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007779 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004449 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012062 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006323 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006104 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006104 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015968 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010048 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006572 | | 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003705 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008658 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008658 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014327 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007878 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004287 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004287 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009410 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006092 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007290 | | 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003594 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003852 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010604 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006703 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005554 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007700 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009814 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003840 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004594 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003476 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005523 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005523 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005554 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004443 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007700 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009814 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003840 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004594 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003476 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003551 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005140 | | 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003452 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008808 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004930 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004220 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004070 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003431 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004930 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004220 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004070 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003431 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009129 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003473 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005013 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004394 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004334 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003559 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010117 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013505 | | 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003918 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003473 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005013 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004394 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004334 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003559 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010117 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013505 | | 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003918 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009140 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004638 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004127 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003633 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009988 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006515 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004288 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003715 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006805 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005605 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006845 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008114 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005254 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004407 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004238 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004238 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009140 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004638 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004127 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003633 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009988 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006515 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004288 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003715 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006805 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005605 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006845 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008114 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005254 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004238 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004407 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.003429 ******************************************************************************* -------------------------- 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= 1.006127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6138709994 16.7042796201 2 0.8073860466 21.9700919192 3 1.0055551640 27.3625479118 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.655677246942417 @@ 6 2 -198.462162199768329 @@ 6 3 -198.263993082347810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2313 % Double Excitation Contribution : 9.7687 % ||T1||/||T2|| : 3.0392 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 | | 0.919511 | | 5 2 | 2 1 | 23 | | -0.225485 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.212269 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.065494 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075050 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.090781 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.082776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189980 Printed all double excitations greater than 0.062510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1074 % Double Excitation Contribution : 4.8926 % ||T1||/||T2|| : 4.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.965470 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.080834 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.052526 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.059153 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.053945 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.045550 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.063357 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2996 % Double Excitation Contribution : 5.7004 % ||T1||/||T2|| : 4.0673 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 | | 0.948791 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.067930 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.076156 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.048034 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.067957 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.059884 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.049993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194216 Printed all double excitations greater than 0.047751 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= 1.005555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613872 16.704301 2 0.807385 21.970062 3 1.005555 27.362530 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.263993729717384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2313 % Double Excitation Contribution : 9.7687 % ||T1||/||T2|| : 3.0392 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 | | 0.919511 | | 5 2 | 2 1 | 23 | | -0.225485 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.212269 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.065494 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075050 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.090781 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.082776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189980 Printed all double excitations greater than 0.062510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1074 % Double Excitation Contribution : 4.8926 % ||T1||/||T2|| : 4.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.965470 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.080834 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.052526 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.059153 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.053945 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.045550 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.063357 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2996 % Double Excitation Contribution : 5.7004 % ||T1||/||T2|| : 4.0673 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 | | 0.948791 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.067930 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.076156 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.048034 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.067957 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.059884 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.049993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194216 Printed all double excitations greater than 0.047751 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= 0.807385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614181 16.712711 2 0.807193 21.964848 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= 0.807193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614181 16.712717 2 0.807193 21.964840 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.462355215324635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3613 % Double Excitation Contribution : 9.6387 % ||T1||/||T2|| : 3.0618 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 | | 0.920252 | | 5 2 | 2 1 | 23 | | -0.225343 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.210189 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.064971 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.074895 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.090276 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.082188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.190117 Printed all double excitations greater than 0.062093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1604 % Double Excitation Contribution : 4.8396 % ||T1||/||T2|| : 4.4343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.965736 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.080263 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.052324 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.058729 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.053519 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.045139 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.062913 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195100 Printed all double excitations greater than 0.043998 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614465 16.720455 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614465 16.720445 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.655083165130037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4759 % Double Excitation Contribution : 9.5241 % ||T1||/||T2|| : 3.0821 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 | | 0.920899 | | 5 2 | 2 1 | 23 | | -0.225239 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.208334 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.064503 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.074750 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.089812 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.081697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.190238 Printed all double excitations greater than 0.061722 ******************************************************************************* -------------------------- 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= 0.995674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5727826749 15.5862094345 2 0.7876569819 21.4332367596 3 0.9955252706 27.0896206297 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.696765571483894 @@ 6 2 -198.481891264465190 @@ 6 3 -198.274022975721891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0392 % Double Excitation Contribution (+/-): 0.2328 % / 1.7280 % ||T1||/||T2|| : 7.0711 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 | | 0.954032 | | 5 2 | 2 1 | 23 | | -0.248649 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.080957 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.042035 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029756 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.038475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4650 % Double Excitation Contribution (+/-): 0.4394 % / 1.0956 % ||T1||/||T2|| : 8.0092 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 | | 0.980276 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.040575 | | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025879 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.035546 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028986 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9261 % Double Excitation Contribution (+/-): 0.4082 % / 1.6657 % ||T1||/||T2|| : 6.8715 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 | | 0.960822 | | 5 2 | 2 1 | 23 | | -0.220838 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.032853 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.046082 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.044849 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.029721 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.033445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197915 Printed all double excitations greater than 0.028802 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= 0.995525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572783 15.586206 2 0.787656 21.433223 3 0.995525 27.089610 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.274023377734324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0392 % Double Excitation Contribution (+/-): 0.2328 % / 1.7280 % ||T1||/||T2|| : 7.0711 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 | | 0.954032 | | 5 2 | 2 1 | 23 | | -0.248649 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.080957 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.042035 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029756 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.038475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4650 % Double Excitation Contribution (+/-): 0.4394 % / 1.0956 % ||T1||/||T2|| : 8.0092 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 | | 0.980276 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.040575 | | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025879 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.035546 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028986 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9261 % Double Excitation Contribution (+/-): 0.4082 % / 1.6657 % ||T1||/||T2|| : 6.8715 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 | | 0.960822 | | 5 2 | 2 1 | 23 | | -0.220838 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.032853 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.046082 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.044849 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.029721 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.033445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197915 Printed all double excitations greater than 0.028802 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= 0.787656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573013 15.592471 2 0.787440 21.427343 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= 0.787440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573013 15.592467 2 0.787440 21.427326 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.482108477204861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0659 % Double Excitation Contribution (+/-): 0.2314 % / 1.7027 % ||T1||/||T2|| : 7.1206 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 | | 0.954251 | | 5 2 | 2 1 | 23 | | -0.248318 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.079982 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041775 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029506 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.038161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4836 % Double Excitation Contribution (+/-): 0.4340 % / 1.0823 % ||T1||/||T2|| : 8.0590 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 | | 0.980372 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.040293 | | 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025774 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.035271 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028751 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024628 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573240 15.598645 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573240 15.598649 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.696308435823966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0905 % Double Excitation Contribution (+/-): 0.2303 % / 1.6792 % ||T1||/||T2|| : 7.1673 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 | | 0.954453 | | 5 2 | 2 1 | 23 | | -0.248018 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.079066 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041521 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029287 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.037880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.027637 ******************************************************************************* -------------------------- 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= 1.006127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6138709994 16.7042796201 2 0.8073860466 21.9700919192 3 1.0055551640 27.3625479118 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.655677246942417 @@ 7 2 -198.462162199768329 @@ 7 3 -198.263993082347810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2313 % Double Excitation Contribution : 9.7687 % ||T1||/||T2|| : 3.0392 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 | | 0.919511 | | 5 3 | 2 1 | 26 | | -0.225485 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.212269 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.065494 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075050 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.090781 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.082776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189980 Printed all double excitations greater than 0.062510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1074 % Double Excitation Contribution : 4.8926 % ||T1||/||T2|| : 4.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.965470 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.080834 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.052526 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.059153 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046950 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.063357 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.045550 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.053945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2996 % Double Excitation Contribution : 5.7004 % ||T1||/||T2|| : 4.0673 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 | | 0.948791 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.067930 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.076156 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.048034 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.067957 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.059884 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.049993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194216 Printed all double excitations greater than 0.047751 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= 1.005555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613872 16.704301 2 0.807385 21.970062 3 1.005555 27.362530 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.263993729717384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2313 % Double Excitation Contribution : 9.7687 % ||T1||/||T2|| : 3.0392 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 | | 0.919511 | | 5 3 | 2 1 | 26 | | -0.225485 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.212269 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.065494 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075050 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.090781 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.082776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189980 Printed all double excitations greater than 0.062510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1074 % Double Excitation Contribution : 4.8926 % ||T1||/||T2|| : 4.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.965470 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.080834 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.052526 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.059153 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046950 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.063357 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.045550 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.053945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2996 % Double Excitation Contribution : 5.7004 % ||T1||/||T2|| : 4.0673 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 | | 0.948791 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.067930 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.076156 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.048034 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.067957 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.059884 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.049993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194216 Printed all double excitations greater than 0.047751 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= 0.807385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614181 16.712711 2 0.807193 21.964848 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= 0.807193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614181 16.712717 2 0.807193 21.964840 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.462355215324635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3613 % Double Excitation Contribution : 9.6387 % ||T1||/||T2|| : 3.0618 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 | | 0.920252 | | 5 3 | 2 1 | 26 | | -0.225343 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.210189 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.064971 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.074895 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.090276 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.082188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.190117 Printed all double excitations greater than 0.062093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1604 % Double Excitation Contribution : 4.8396 % ||T1||/||T2|| : 4.4343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.965736 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.080263 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.052324 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.058729 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046543 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.062913 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.045139 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.053519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195100 Printed all double excitations greater than 0.043998 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614465 16.720455 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614465 16.720445 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.655083165130037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4759 % Double Excitation Contribution : 9.5241 % ||T1||/||T2|| : 3.0821 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 | | 0.920899 | | 5 3 | 2 1 | 26 | | -0.225239 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.208334 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.064503 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.074750 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.089812 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.081697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.190238 Printed all double excitations greater than 0.061722 ******************************************************************************* -------------------------- 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= 0.995674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5727826749 15.5862094345 2 0.7876569819 21.4332367596 3 0.9955252706 27.0896206297 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.696765571483894 @@ 7 2 -198.481891264465190 @@ 7 3 -198.274022975721891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0392 % Double Excitation Contribution (+/-): 0.2328 % / 1.7280 % ||T1||/||T2|| : 7.0711 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 | | 0.954032 | | 5 3 | 2 1 | 26 | | -0.248649 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.080957 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.042035 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029756 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.038475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4650 % Double Excitation Contribution (+/-): 0.4394 % / 1.0956 % ||T1||/||T2|| : 8.0092 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 | | 0.980276 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.040575 | | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025879 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.035546 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027472 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9261 % Double Excitation Contribution (+/-): 0.4082 % / 1.6657 % ||T1||/||T2|| : 6.8715 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 | | 0.960822 | | 5 3 | 2 1 | 26 | | -0.220838 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.032853 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.046082 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.044849 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.029721 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.033445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197915 Printed all double excitations greater than 0.028802 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= 0.995525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572783 15.586206 2 0.787656 21.433223 3 0.995525 27.089610 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.274023377734324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0392 % Double Excitation Contribution (+/-): 0.2328 % / 1.7280 % ||T1||/||T2|| : 7.0711 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 | | 0.954032 | | 5 3 | 2 1 | 26 | | -0.248649 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.080957 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.042035 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029756 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.038475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4650 % Double Excitation Contribution (+/-): 0.4394 % / 1.0956 % ||T1||/||T2|| : 8.0092 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 | | 0.980276 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.040575 | | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025879 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.035546 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027472 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9261 % Double Excitation Contribution (+/-): 0.4082 % / 1.6657 % ||T1||/||T2|| : 6.8715 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 | | 0.960822 | | 5 3 | 2 1 | 26 | | -0.220838 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.032853 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.046082 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.044849 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.029721 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.033445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197915 Printed all double excitations greater than 0.028802 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= 0.787656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573013 15.592471 2 0.787440 21.427343 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= 0.787440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573013 15.592467 2 0.787440 21.427326 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.482108477204861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0659 % Double Excitation Contribution (+/-): 0.2314 % / 1.7027 % ||T1||/||T2|| : 7.1206 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 | | 0.954251 | | 5 3 | 2 1 | 26 | | -0.248318 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.079982 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041775 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029506 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.038161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4836 % Double Excitation Contribution (+/-): 0.4340 % / 1.0823 % ||T1||/||T2|| : 8.0590 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 | | 0.980372 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.040293 | | 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025774 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.035271 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027251 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024628 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573240 15.598645 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573240 15.598649 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.696308435823966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0905 % Double Excitation Contribution (+/-): 0.2303 % / 1.6792 % ||T1||/||T2|| : 7.1673 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 | | 0.954453 | | 5 3 | 2 1 | 26 | | -0.248018 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.079066 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041521 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029287 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.037880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.027637 ******************************************************************************* -------------------------- 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= 1.052238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8984485319 24.4480281956 2 0.9346366075 25.4327558236 3 0.9405306573 25.5931410772 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.371099714402703 @@ 8 2 -198.334911638837411 @@ 8 3 -198.329017589037505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6558 % Double Excitation Contribution : 87.3442 % ||T1||/||T2|| : 0.3807 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 | | 0.251173 | | 3 6 | 1 1 | 30 | | -0.251173 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.621913 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.621913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.071150 Printed all double excitations greater than 0.186916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3466 % Double Excitation Contribution : 4.6534 % ||T1||/||T2|| : 4.5265 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 | | 0.686921 | | 3 6 | 1 1 | 30 | | 0.686921 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.057118 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.057118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195291 Printed all double excitations greater than 0.043144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7211 % Double Excitation Contribution : 15.2789 % ||T1||/||T2|| : 2.3548 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 | | -0.646139 | | 3 6 | 1 1 | 30 | | 0.646139 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.231626 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.231626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.184088 Printed all double excitations greater than 0.078176 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= 0.940531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900580 24.506016 2 0.934569 25.430907 3 0.940798 25.600410 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= 0.940798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900575 24.505883 2 0.934569 25.430916 3 0.940797 25.600396 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.328750980680979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1446 % Double Excitation Contribution : 85.8554 % ||T1||/||T2|| : 0.4059 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 | | 0.265537 | | 3 6 | 1 1 | 30 | | -0.265537 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.616198 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.616198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.075219 Printed all double excitations greater than 0.185316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3860 % Double Excitation Contribution : 4.6140 % ||T1||/||T2|| : 4.5468 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 | | 0.687071 | | 3 6 | 1 1 | 30 | | 0.687071 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.056910 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.056910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4748 % Double Excitation Contribution : 16.5252 % ||T1||/||T2|| : 2.2475 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 | | -0.641309 | | 3 6 | 1 1 | 30 | | 0.641309 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.244158 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.244158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.182729 Printed all double excitations greater than 0.081302 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= 0.934569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900688 24.508956 2 0.934561 25.430704 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.334987052763154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1446 % Double Excitation Contribution : 85.8554 % ||T1||/||T2|| : 0.4059 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 | | 0.265537 | | 3 6 | 1 1 | 30 | | -0.265537 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.616198 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.616198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.075219 Printed all double excitations greater than 0.185316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3860 % Double Excitation Contribution : 4.6140 % ||T1||/||T2|| : 4.5468 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 | | 0.687071 | | 3 6 | 1 1 | 30 | | 0.687071 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.056910 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.056910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042960 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.900688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901311 24.525914 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.901311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901300 24.525613 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.368248538489723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7139 % Double Excitation Contribution : 85.2861 % ||T1||/||T2|| : 0.4154 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 | | 0.270826 | | 3 6 | 1 1 | 30 | | -0.270826 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.614007 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.614007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.076717 Printed all double excitations greater than 0.184701 ******************************************************************************* -------------------------- 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= 1.056091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8967292084 24.4012430215 2 0.9236626876 25.1341402729 3 0.9345102563 25.4293176327 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.372819037965002 @@ 8 2 -198.345885558738843 @@ 8 3 -198.335037990031850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9751 % Double Excitation Contribution (+/-): 0.3656 % / 24.6593 % ||T1||/||T2|| : 1.7309 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 | | 0.608818 | | 3 6 | 1 1 | 30 | | 0.608818 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.325729 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.325729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.173176 Printed all double excitations greater than 0.100050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1594 % Double Excitation Contribution (+/-): 0.3152 % / 16.5254 % ||T1||/||T2|| : 2.2222 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 | | 0.635074 | | 3 6 | 1 1 | 30 | | 0.635074 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.266850 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.266850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.182384 Printed all double excitations greater than 0.082075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3165 % Double Excitation Contribution (+/-): 0.4567 % / 1.2268 % ||T1||/||T2|| : 7.6421 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 | | 0.696943 | | 3 6 | 1 1 | 30 | | -0.696943 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.029089 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.029089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025950 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= 0.934510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898103 24.438618 2 0.924862 25.166777 3 0.934461 25.427969 Converged root to diff. 0.000050 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.335087550527106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5554 % Double Excitation Contribution (+/-): 0.3676 % / 21.0771 % ||T1||/||T2|| : 1.9139 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 | | 0.622974 | | 3 6 | 1 1 | 30 | | 0.622974 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.299964 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.299964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.177263 Printed all double excitations greater than 0.092617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3160 % Double Excitation Contribution (+/-): 0.3062 % / 19.3778 % ||T1||/||T2|| : 2.0200 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 | | 0.623732 | | 3 6 | 1 1 | 30 | | 0.623732 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.290092 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.290092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.179238 Printed all double excitations greater than 0.088733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3390 % Double Excitation Contribution (+/-): 0.4513 % / 1.2097 % ||T1||/||T2|| : 7.6946 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 | | 0.697033 | | 3 6 | 1 1 | 30 | | -0.697033 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.028972 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.028972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025776 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= 0.924862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898204 24.441386 2 0.924961 25.169464 Converged root to diff. -0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.344587427625413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8125 % Double Excitation Contribution (+/-): 0.3677 % / 20.8198 % ||T1||/||T2|| : 1.9287 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 | | 0.623978 | | 3 6 | 1 1 | 30 | | 0.623978 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.298030 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.298030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.177553 Printed all double excitations greater than 0.092060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0837 % Double Excitation Contribution (+/-): 0.3055 % / 19.6108 % ||T1||/||T2|| : 2.0052 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 | | 0.622798 | | 3 6 | 1 1 | 30 | | 0.622798 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.291909 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.291909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.178979 Printed all double excitations greater than 0.089255 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898476 24.448773 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898475 24.448760 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.371072821637711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5132 % Double Excitation Contribution (+/-): 0.3680 % / 20.1188 % ||T1||/||T2|| : 1.9701 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 | | 0.626702 | | 3 6 | 1 1 | 30 | | 0.626702 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.292699 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.292699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.178340 Printed all double excitations greater than 0.090525 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7194867902 Total MP2 energy: -199.2504833837 Total CC2 energy: -199.2544572859 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0849356 | 29.52260 | 238115.838 | 97.05 | | ^1Ag | 2 | 1.1138438 | 30.30923 | 244460.454 | 96.11 | | ^1Ag | 3 | 1.1456674 | 31.17520 | 251444.939 | 95.13 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9953442 | 27.08469 | 218452.799 | 99.32 | | ^3Ag | 2 | 1.0539816 | 28.68030 | 231322.217 | 99.08 | | ^3Ag | 3 | 1.0665393 | 29.02201 | 234078.316 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3691985 | 10.04640 | 81029.693 | 97.18 | | ^1B3u | 2 | 0.8994867 | 24.47628 | 197414.504 | 95.88 | | ^1B3u | 3 | 1.0748835 | 29.24907 | 235909.648 | 94.87 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3105241 | 8.44979 | 68152.160 | 99.11 | | ^3B3u | 2 | 0.8778686 | 23.88802 | 192669.886 | 98.65 | | ^3B3u | 3 | 1.0454421 | 28.44793 | 229448.024 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3691985 | 10.04640 | 81029.693 | 97.18 | | ^1B2u | 2 | 0.8994867 | 24.47628 | 197414.504 | 95.88 | | ^1B2u | 3 | 1.0748835 | 29.24907 | 235909.648 | 94.87 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3105241 | 8.44979 | 68152.160 | 99.11 | | ^3B2u | 2 | 0.8778686 | 23.88802 | 192669.886 | 98.65 | | ^3B2u | 3 | 1.0454421 | 28.44793 | 229448.024 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0813356 | 29.42464 | 237325.721 | 96.99 | | ^1B1g | 2 | 1.0849354 | 29.52259 | 238115.790 | 96.71 | | ^1B1g | 3 | 1.1964964 | 32.55832 | 262600.599 | 94.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0539815 | 28.68030 | 231322.196 | 99.08 | | ^3B1g | 2 | 1.0823174 | 29.45136 | 237541.217 | 98.86 | | ^3B1g | 3 | 1.1860978 | 32.27536 | 260318.375 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7706793 | 20.97125 | 169144.554 | 97.06 | | ^1B1u | 2 | 0.9307295 | 25.32644 | 204271.518 | 96.61 | | ^1B1u | 3 | 1.0128077 | 27.55990 | 222285.600 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5852865 | 15.92646 | 128455.547 | 99.44 | | ^3B1u | 2 | 0.8725035 | 23.74203 | 191492.392 | 99.04 | | ^3B1u | 3 | 0.9076760 | 24.69912 | 199211.863 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6301327 | 17.14678 | 138298.141 | 95.98 | | ^1B2g | 2 | 0.8018443 | 21.81929 | 175984.473 | 96.30 | | ^1B2g | 3 | 1.0046146 | 27.33695 | 220487.419 | 96.43 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5811374 | 15.81355 | 127544.909 | 98.90 | | ^3B2g | 2 | 0.7824030 | 21.29027 | 171717.615 | 98.73 | | ^3B2g | 3 | 0.9958940 | 27.09966 | 218573.474 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6301327 | 17.14678 | 138298.141 | 95.98 | | ^1B3g | 2 | 0.8018443 | 21.81929 | 175984.473 | 96.30 | | ^1B3g | 3 | 1.0046146 | 27.33695 | 220487.419 | 96.43 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5811374 | 15.81355 | 127544.909 | 98.90 | | ^3B3g | 2 | 0.7824030 | 21.29027 | 171717.615 | 98.73 | | ^3B3g | 3 | 0.9958940 | 27.09966 | 218573.474 | 98.80 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9306534 | 25.32437 | 204254.816 | 96.75 | | ^1Au | 2 | 0.9307298 | 25.32645 | 204271.569 | 96.61 | | ^1Au | 3 | 1.3496143 | 36.72487 | 296206.091 | 94.91 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9076768 | 24.69914 | 199212.037 | 98.86 | | ^3Au | 2 | 0.9314622 | 25.34637 | 204432.311 | 98.74 | | ^3Au | 3 | 1.3364339 | 36.36622 | 293313.345 | 97.99 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1695216892 2 ^1Ag -198.1406134910 3 ^1Ag -198.1087898372 1 ^3Ag -198.2591130885 2 ^3Ag -198.2004757035 3 ^3Ag -198.1879179917 1 ^1B3u -198.8852588348 2 ^1B3u -198.3549706141 3 ^1B3u -198.1795738305 1 ^3B3u -198.9439331955 2 ^3B3u -198.3765886844 3 ^3B3u -198.2090151555 1 ^1B2u -198.8852588348 2 ^1B2u -198.3549706141 3 ^1B2u -198.1795738305 1 ^3B2u -198.9439331955 2 ^3B2u -198.3765886844 3 ^3B2u -198.2090151555 1 ^1B1g -198.1731217253 2 ^1B1g -198.1695219070 3 ^1B1g -198.0579609066 1 ^3B1g -198.2004757992 2 ^3B1g -198.1721398548 3 ^3B1g -198.0683594847 1 ^1B1u -198.4837779863 2 ^1B1u -198.3237277602 3 ^1B1u -198.2416495617 1 ^3B1u -198.6691707429 2 ^3B1u -198.3819537405 3 ^3B1u -198.3467812444 1 ^1B2g -198.6243245853 2 ^1B2g -198.4526130196 3 ^1B2g -198.2498426758 1 ^3B2g -198.6733199145 2 ^3B2g -198.4720542568 3 ^3B2g -198.2585632534 1 ^1B3g -198.6243245853 2 ^1B3g -198.4526130196 3 ^1B3g -198.2498426758 1 ^3B3g -198.6733199145 2 ^3B3g -198.4720542568 3 ^3B3g -198.2585632534 1 ^1Au -198.3238038568 2 ^1Au -198.3237275272 3 ^1Au -197.9048430168 1 ^3Au -198.3467804498 2 ^3Au -198.3229951305 3 ^3Au -197.9180233378 Total SCF energy: -198.7194867902 Total RSTAR energy: -199.2544572859 Total CCSD energy: -199.2558219668 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9229433 | 25.11457 | 202562.648 | 2.40 | | ^1Ag | 2 | 0.9318281 | 25.35633 | 204512.627 | 8.05 | | ^1Ag | 3 | 1.0887395 | 29.62611 | 238950.699 | 96.49 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9922715 | 27.00108 | 217778.419 | 99.26 | | ^3Ag | 2 | 1.0542579 | 28.68782 | 231382.859 | 99.13 | | ^3Ag | 3 | 1.0588215 | 28.81200 | 232384.458 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3679947 | 10.01364 | 80765.496 | 96.53 | | ^1B3u | 2 | 0.9042431 | 24.60571 | 198458.413 | 95.46 | | ^1B3u | 3 | 1.0813231 | 29.42430 | 237322.985 | 94.08 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3077678 | 8.37479 | 67547.213 | 99.00 | | ^3B3u | 2 | 0.8808305 | 23.96862 | 193319.941 | 98.65 | | ^3B3u | 3 | 1.0509641 | 28.59819 | 230659.967 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3679947 | 10.01364 | 80765.496 | 96.53 | | ^1B2u | 2 | 0.9042431 | 24.60571 | 198458.413 | 95.46 | | ^1B2u | 3 | 1.0813231 | 29.42430 | 237322.985 | 94.08 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3077678 | 8.37479 | 67547.213 | 99.00 | | ^3B2u | 2 | 0.8808305 | 23.96862 | 193319.941 | 98.65 | | ^3B2u | 3 | 1.0509641 | 28.59819 | 230659.967 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9229431 | 25.11456 | 202562.591 | 1.34 | | ^1B1g | 2 | 1.0834261 | 29.48152 | 237784.549 | 96.94 | | ^1B1g | 3 | 1.0887393 | 29.62610 | 238950.657 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8974956 | 24.42210 | 196977.516 | 4.31 | | ^3B1g | 2 | 1.0542622 | 28.68793 | 231383.806 | 99.13 | | ^3B1g | 3 | 1.0852555 | 29.53130 | 238186.051 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7689725 | 20.92481 | 168769.958 | 96.31 | | ^1B1u | 2 | 0.9342137 | 25.42125 | 205036.216 | 96.42 | | ^1B1u | 3 | 1.0232490 | 27.84402 | 224577.202 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5760944 | 15.67633 | 126438.107 | 99.35 | | ^3B1u | 2 | 0.8726409 | 23.74577 | 191522.537 | 98.98 | | ^3B1u | 3 | 0.9095431 | 24.74993 | 199621.627 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6198510 | 16.86700 | 136041.563 | 93.22 | | ^1B2g | 2 | 0.8067993 | 21.95413 | 177071.980 | 96.11 | | ^1B2g | 3 | 1.0061268 | 27.37810 | 220819.306 | 95.85 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5759413 | 15.67216 | 126404.496 | 98.58 | | ^3B2g | 2 | 0.7865305 | 21.40258 | 172623.491 | 98.80 | | ^3B2g | 3 | 0.9956742 | 27.09367 | 218525.218 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6198510 | 16.86700 | 136041.563 | 93.22 | | ^1B3g | 2 | 0.8067993 | 21.95413 | 177071.980 | 96.11 | | ^1B3g | 3 | 1.0061268 | 27.37810 | 220819.306 | 95.85 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5759413 | 15.67216 | 126404.496 | 98.58 | | ^3B3g | 2 | 0.7865305 | 21.40258 | 172623.491 | 98.80 | | ^3B3g | 3 | 0.9956742 | 27.09367 | 218525.218 | 98.69 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9328575 | 25.38434 | 204738.545 | 95.49 | | ^1Au | 2 | 0.9342138 | 25.42125 | 205036.221 | 96.42 | | ^1Au | 3 | 1.0522383 | 28.63286 | 230939.609 | 1.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9095424 | 24.74991 | 199621.487 | 98.74 | | ^3Au | 2 | 0.9343848 | 25.42590 | 205073.758 | 98.79 | | ^3Au | 3 | 1.0560907 | 28.73769 | 231785.106 | 4.98 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3328786233 2 ^1Ag -198.3239938657 3 ^1Ag -198.1670824611 1 ^3Ag -198.2635504693 2 ^3Ag -198.2015640784 3 ^3Ag -198.1970004608 1 ^1B3u -198.8878272872 2 ^1B3u -198.3515788945 3 ^1B3u -198.1744988746 1 ^3B3u -198.9480542156 2 ^3B3u -198.3749914978 3 ^3B3u -198.2048578201 1 ^1B2u -198.8878272872 2 ^1B2u -198.3515788945 3 ^1B2u -198.1744988746 1 ^3B2u -198.9480542156 2 ^3B2u -198.3749914978 3 ^3B2u -198.2048578201 1 ^1B1g -198.3328788848 2 ^1B1g -198.1723958355 3 ^1B1g -198.1670826550 1 ^3B1g -198.3583263594 2 ^3B1g -198.2015597665 3 ^3B1g -198.1705664580 1 ^1B1u -198.4868494492 2 ^1B1u -198.3216082182 3 ^1B1u -198.2325729336 1 ^3B1u -198.6797275591 2 ^3B1u -198.3831810737 3 ^3B1u -198.3462789028 1 ^1B2g -198.6359709901 2 ^1B2g -198.4490226540 3 ^1B2g -198.2496951675 1 ^3B2g -198.6798806992 2 ^3B2g -198.4692914630 3 ^3B2g -198.2601478038 1 ^1B3g -198.6359709901 2 ^1B3g -198.4490226540 3 ^1B3g -198.2496951675 1 ^3B3g -198.6798806992 2 ^3B3g -198.4692914630 3 ^3B3g -198.2601478038 1 ^1Au -198.3229645078 2 ^1Au -198.3216081967 3 ^1Au -198.2035836741 1 ^3Au -198.3462795416 2 ^3Au -198.3214371666 3 ^3Au -198.1997313072 Total SCF energy: -198.7194867902 Total RSTAR energy: -199.2558219668 Total CC3 energy: -199.2695482463 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7582992 | 20.63437 | 166427.445 | 0.61 | | ^1Ag | 2 | 0.7779259 | 21.16844 | 170734.989 | 2.70 | | ^1Ag | 3 | 1.0882769 | 29.61352 | 238849.168 | 96.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9935593 | 27.03612 | 218061.068 | 99.10 | | ^3Ag | 2 | 1.0552516 | 28.71486 | 231600.963 | 98.96 | | ^3Ag | 3 | 1.0562060 | 28.74083 | 231810.429 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3672360 | 9.99300 | 80598.980 | 95.93 | | ^1B3u | 2 | 0.9026701 | 24.56290 | 198113.194 | 94.05 | | ^1B3u | 3 | 1.0782840 | 29.34160 | 236655.992 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3076184 | 8.37072 | 67514.437 | 98.84 | | ^3B3u | 2 | 0.8797627 | 23.93956 | 193085.585 | 98.22 | | ^3B3u | 3 | 1.0484938 | 28.53097 | 230117.781 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3672360 | 9.99300 | 80598.980 | 95.93 | | ^1B2u | 2 | 0.9026701 | 24.56290 | 198113.194 | 94.05 | | ^1B2u | 3 | 1.0782840 | 29.34160 | 236655.992 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3076184 | 8.37072 | 67514.437 | 98.84 | | ^3B2u | 2 | 0.8797627 | 23.93956 | 193085.585 | 98.22 | | ^3B2u | 3 | 1.0484938 | 28.53097 | 230117.781 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7582991 | 20.63437 | 166427.416 | 0.34 | | ^1B1g | 2 | 1.0842601 | 29.50422 | 237967.581 | 96.32 | | ^1B1g | 3 | 1.0882769 | 29.61352 | 238849.164 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7265122 | 19.76940 | 159451.000 | 1.15 | | ^3B1g | 2 | 1.0552553 | 28.71496 | 231601.764 | 98.96 | | ^3B1g | 3 | 1.0850337 | 29.52527 | 238137.375 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7655759 | 20.83238 | 168024.496 | 95.67 | | ^1B1u | 2 | 0.9345653 | 25.43081 | 205113.366 | 95.39 | | ^1B1u | 3 | 1.0207945 | 27.77723 | 224038.488 | 93.25 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5765684 | 15.68922 | 126542.135 | 99.27 | | ^3B1u | 2 | 0.8715128 | 23.71507 | 191274.947 | 96.91 | | ^3B1u | 3 | 0.8984733 | 24.44870 | 197192.098 | 79.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6144651 | 16.72045 | 134859.496 | 90.48 | | ^1B2g | 2 | 0.8071930 | 21.96484 | 177158.391 | 95.16 | | ^1B2g | 3 | 1.0055545 | 27.36253 | 220693.705 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5732398 | 15.59865 | 125811.595 | 98.09 | | ^3B2g | 2 | 0.7874398 | 21.42733 | 172823.051 | 98.48 | | ^3B2g | 3 | 0.9955249 | 27.08961 | 218492.452 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6144651 | 16.72045 | 134859.496 | 90.48 | | ^1B3g | 2 | 0.8071930 | 21.96484 | 177158.391 | 95.16 | | ^1B3g | 3 | 1.0055545 | 27.36253 | 220693.705 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5732398 | 15.59865 | 125811.595 | 98.09 | | ^3B3g | 2 | 0.7874398 | 21.42733 | 172823.051 | 98.48 | | ^3B3g | 3 | 0.9955249 | 27.08961 | 218492.452 | 97.93 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9012997 | 24.52561 | 197812.419 | 14.71 | | ^1Au | 2 | 0.9345612 | 25.43070 | 205112.472 | 95.39 | | ^1Au | 3 | 0.9407973 | 25.60040 | 206481.131 | 83.47 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8984754 | 24.44876 | 197192.561 | 79.51 | | ^3Au | 2 | 0.9249608 | 25.16946 | 203005.433 | 80.08 | | ^3Au | 3 | 0.9344607 | 25.42797 | 205090.415 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5112490056 2 ^1Ag -198.4916223878 3 ^1Ag -198.1812713542 1 ^3Ag -198.2759889051 2 ^3Ag -198.2142966032 3 ^3Ag -198.2133422051 1 ^1B3u -198.9023122679 2 ^1B3u -198.3668781103 3 ^1B3u -198.1912641982 1 ^3B3u -198.9619298351 2 ^3B3u -198.3897855790 3 ^3B3u -198.2210544773 1 ^1B2u -198.9023122679 2 ^1B2u -198.3668781103 3 ^1B2u -198.1912641982 1 ^3B2u -198.9619298351 2 ^3B2u -198.3897855790 3 ^3B2u -198.2210544773 1 ^1B1g -198.5112491355 2 ^1B1g -198.1852881593 3 ^1B1g -198.1812713721 1 ^3B1g -198.5430360254 2 ^3B1g -198.2142929553 3 ^3B1g -198.1845145181 1 ^1B1u -198.5039723041 2 ^1B1u -198.3349829753 3 ^1B1u -198.2487537760 1 ^3B1u -198.6929798488 2 ^3B1u -198.3980354544 3 ^3B1u -198.3710749282 1 ^1B2g -198.6550831651 2 ^1B2g -198.4623552153 3 ^1B2g -198.2639937297 1 ^3B2g -198.6963084358 2 ^3B2g -198.4821084772 3 ^3B2g -198.2740233777 1 ^1B3g -198.6550831651 2 ^1B3g -198.4623552153 3 ^1B3g -198.2639937297 1 ^3B3g -198.6963084358 2 ^3B3g -198.4821084772 3 ^3B3g -198.2740233777 1 ^1Au -198.3682485385 2 ^1Au -198.3349870528 3 ^1Au -198.3287509807 1 ^3Au -198.3710728216 2 ^3Au -198.3445874276 3 ^3Au -198.3350875505 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 18854.138 3678.983 Date and time (Linux) : Wed Oct 9 11:10:18 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 14 minutes 15 seconds Total wall time used in DALTON: 1 hour 1 minute 19 seconds Date and time (Linux) : Wed Oct 9 11:10:18 2019 Host name : nazare079.cluster