************************************************************************ *************** 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 08:32:39 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/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 ---------------------------- 7 : 0.00000000 0.00000000 0.80000000 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 --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % 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 ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.019213 0.000000 1.000000 0.000000 IC 5.019213 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 100688.90 MHz ( 3.358620 cm-1) @ Nuclear repulsion energy : 30.625000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N 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: 0.16 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 -15.787787 -1.430395 -0.399542 Huckel EHT eigenvalues for symmetry : 2 -0.703235 Huckel EHT eigenvalues for symmetry : 3 -0.703235 Huckel EHT eigenvalues for symmetry : 5 -15.729670 -0.788625 -0.141581 Huckel EHT eigenvalues for symmetry : 6 -0.314165 Huckel EHT eigenvalues for symmetry : 7 -0.314165 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:32:39 2019 Host name : nazare020.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 7 | 3 1 1 0 2 0 0 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 14 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 -108.053910846 4.26D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989722 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.657933101 1.05D+00 -6.04D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.961790 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.693495172 1.66D-01 -3.56D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974573 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.695540724 3.58D-02 -2.05D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974140 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.695657014 3.99D-03 -1.16D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974350 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.695658641 4.18D-04 -1.63D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974344 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.695658657 6.97D-05 -1.57D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974348 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.695658657 7.18D-06 -5.78D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974348 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.695658657 4.27D-07 -4.60D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.695658657264 4.27D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.59684788 -1.64124953 -0.65322351 0.42571632 0.51174906 1.04794811 1.52584999 2.00039014 3.31974686 3.95284001 4.34816646 4.86880896 5.88383660 8.52604716 10.12307633 11.92415066 2 B3u -0.75137208 0.48135933 1.51126661 2.46370199 3.85398232 4.33480543 5.35729572 5.92527706 3 B2u -0.75137208 0.48135933 1.51126661 2.46370199 3.85398232 4.33480543 5.35729572 5.92527706 4 B1g 1.04794811 3.95284001 4.86880896 5 B1u -15.57299547 -0.68774595 0.43274584 0.78683896 1.50879705 1.61013780 2.00457042 3.07789683 4.70512439 4.85347984 5.59209733 6.05533855 6.46920987 11.87553478 12.24342948 44.95907402 6 B2g 0.29306235 0.78843693 1.95638509 3.61827483 4.63399023 4.69364969 6.76709669 8.27620693 7 B3g 0.29306235 0.78843693 1.95638509 3.61827483 4.63399023 4.69364969 6.76709669 8.27620693 8 Au 1.61013780 4.85347984 6.05533855 E(LUMO) : 0.29306235 au (symmetry 7) - E(HOMO) : -0.65322351 au (symmetry 1) ------------------------------------------ gap : 0.94628586 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.153 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.695658657264 @ Nuclear repulsion: 30.625000000000 @ Electronic energy: -139.320658657264 @ Final gradient norm: 0.000000426981 Date and time (Linux) : Wed Oct 9 08:32:39 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7026 -0.0511 0.0199 0.0635 0.0526 -0.0000 0.1494 2 N :s -0.0056 0.6255 0.2438 -0.0580 0.1982 0.0000 0.9600 3 N :s 0.0054 -0.0212 -0.0146 -0.5472 0.2076 -0.0000 -1.0263 4 N :s -0.0010 -0.1619 0.2208 2.0700 -0.0360 0.0000 1.2268 5 N :pz -0.0085 -0.5253 0.7655 -0.1625 -0.1869 0.0000 -0.2945 6 N :pz 0.0042 0.1842 -0.1409 -0.1313 -0.5596 -0.0000 0.7968 7 N :pz 0.0033 0.1615 -0.1248 -0.1292 1.7352 -0.0000 -1.2547 8 N :dxx -0.0000 -0.0067 0.0056 -0.0623 0.0012 0.0006 -0.1109 9 N :dyy -0.0000 -0.0067 0.0056 -0.0623 0.0012 -0.0006 -0.1109 10 N :dzz 0.0013 0.0171 -0.0137 -0.0658 0.0264 -0.0000 -0.0832 11 N :dxx 0.0013 -0.0113 -0.0024 -0.3985 0.1083 -0.2843 -0.8046 12 N :dyy 0.0013 -0.0113 -0.0024 -0.3985 0.1083 0.2843 -0.8046 13 N :dzz 0.0009 -0.0105 -0.0043 -0.4700 -0.0872 -0.0000 0.0834 14 N :fxxz 0.0002 -0.0045 0.0019 0.0086 0.0357 0.0005 -0.0215 15 N :fyyz 0.0002 -0.0045 0.0019 0.0086 0.0357 -0.0005 -0.0215 16 N :fzzz -0.0001 -0.0082 0.0048 0.0115 0.0711 -0.0000 -0.1127 Orbital 8 9 10 11 12 13 1 N :s 0.5481 -0.2190 -0.0000 -0.3652 0.0000 1.0431 2 N :s 2.5000 -1.0007 -0.0000 -1.2909 0.0000 3.2308 3 N :s -0.1834 -0.4755 0.0000 1.4144 -0.0000 -1.5771 4 N :s 0.2260 0.9447 0.0000 -0.0231 0.0000 -0.2135 5 N :pz 1.0898 1.8724 -0.0000 -0.4162 0.0000 0.4504 6 N :pz -1.7293 -3.6986 -0.0000 -1.1235 -0.0000 -4.5136 7 N :pz 0.4586 -0.8632 0.0000 0.9827 -0.0000 0.0647 8 N :dxx -0.0623 -0.0297 -0.1822 -0.0403 0.3644 -0.1581 9 N :dyy -0.0623 -0.0297 0.1822 -0.0403 -0.3644 -0.1581 10 N :dzz -0.0836 -0.1224 0.0000 0.3916 -0.0000 -0.4996 11 N :dxx -0.3302 -0.3597 0.1356 0.4572 -0.1314 -0.6045 12 N :dyy -0.3302 -0.3597 -0.1356 0.4572 0.1314 -0.6045 13 N :dzz -1.0265 0.6865 0.0000 -0.4025 -0.0000 -0.0656 14 N :fxxz 0.1081 0.1324 0.2433 0.1047 0.1868 0.6406 15 N :fyyz 0.1081 0.1324 -0.2433 0.1047 -0.1868 0.6406 16 N :fzzz 0.2135 0.3353 0.0000 0.4350 -0.0000 0.6257 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6922 -0.0673 -0.1003 -2.7875 -0.0000 0.8483 -0.3424 2 N :px -0.0531 -0.9360 0.7986 4.4316 0.0000 -1.0391 4.0835 3 N :px -0.1067 0.7907 -0.1757 0.3429 -0.0000 -0.1834 -0.3424 4 N :dxz -0.0320 0.0279 -0.0097 0.0540 -0.0000 0.7132 -0.1523 5 N :dxz -0.0345 0.0262 0.7825 -0.0462 0.0000 -0.4894 0.0887 6 N :fxxx -0.0007 0.0695 -0.0324 -0.3150 -0.1293 0.0555 -0.6143 7 N :fxyy -0.0007 0.0695 -0.0324 -0.3150 0.3878 0.0555 -0.6143 8 N :fxzz 0.0066 0.0701 -0.0482 -0.3959 -0.0000 0.0315 -0.6789 Orbital 8 1 N :px 1.5811 2 N :px -2.2106 3 N :px -0.3951 4 N :dxz -0.3628 5 N :dxz 0.4706 6 N :fxxx 0.3800 7 N :fxyy 0.3800 8 N :fxzz -0.3696 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6922 -0.0673 -0.1003 -2.7875 -0.0000 0.8483 -0.3424 2 N :py -0.0531 -0.9360 0.7986 4.4316 0.0000 -1.0391 4.0835 3 N :py -0.1067 0.7907 -0.1757 0.3429 -0.0000 -0.1834 -0.3424 4 N :dyz -0.0320 0.0279 -0.0097 0.0540 -0.0000 0.7132 -0.1523 5 N :dyz -0.0345 0.0262 0.7825 -0.0462 0.0000 -0.4894 0.0887 6 N :fxxy -0.0007 0.0695 -0.0324 -0.3150 0.3878 0.0555 -0.6143 7 N :fyyy -0.0007 0.0695 -0.0324 -0.3150 -0.1293 0.0555 -0.6143 8 N :fyzz 0.0066 0.0701 -0.0482 -0.3959 -0.0000 0.0315 -0.6789 Orbital 8 1 N :py 1.5811 2 N :py -2.2106 3 N :py -0.3951 4 N :dyz -0.3628 5 N :dyz 0.4706 6 N :fxxy 0.3800 7 N :fyyy 0.3800 8 N :fyzz -0.3696 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0011 -0.3643 0.7288 2 N :dxy 0.5685 0.2713 -0.2627 3 N :fxyz -0.0009 0.4867 0.3737 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7059 -0.0011 -0.0278 0.0755 0.0602 -0.0000 -0.1985 2 N :s -0.0038 0.5862 -0.3639 0.1124 -0.1900 -0.0000 -1.2188 3 N :s 0.0062 -0.0025 -0.1081 -0.8570 0.0657 0.0000 1.7858 4 N :s -0.0059 0.0333 -11.1354 27.6328 11.7274 -0.0000 -16.3918 5 N :pz -0.0076 0.3800 -0.0666 -0.1618 0.1370 0.0000 -0.6707 6 N :pz 0.0030 -0.0199 0.0023 -1.2824 -0.0214 -0.0000 0.1521 7 N :pz 0.0034 -0.0068 4.6257 -7.8801 -3.9883 0.0000 4.1304 8 N :dxx 0.0001 0.0020 -0.0189 -0.0928 -0.0058 0.0120 0.1953 9 N :dyy 0.0001 0.0020 -0.0189 -0.0928 -0.0058 -0.0120 0.1953 10 N :dzz 0.0015 -0.0013 0.0031 -0.0582 0.0148 0.0000 0.1603 11 N :dxx 0.0015 0.0063 0.0072 -0.8845 -0.3404 -0.5538 1.5758 12 N :dyy 0.0015 0.0063 0.0072 -0.8845 -0.3404 0.5538 1.5758 13 N :dzz 0.0021 -0.0014 -0.1710 -0.5121 0.5008 0.0000 1.3692 14 N :fxxz -0.0000 0.0014 0.0196 0.0329 -0.0410 0.0283 -0.0261 15 N :fyyz -0.0000 0.0014 0.0196 0.0329 -0.0410 -0.0283 -0.0261 16 N :fzzz -0.0004 0.0013 0.0235 0.0088 -0.0520 0.0000 -0.0248 Orbital 8 9 10 11 12 1 N :s -0.2875 -0.2853 -0.0000 -0.0236 -0.0000 2 N :s -1.6846 -0.4912 -0.0000 -0.2116 0.0000 3 N :s 0.2680 3.4366 -0.0000 0.6577 0.0000 4 N :s -9.5178 -5.3398 0.0000 4.2209 -0.0000 5 N :pz 1.9524 1.1178 -0.0000 -0.6304 0.0000 6 N :pz -1.4781 -3.8418 0.0000 -0.7977 -0.0000 7 N :pz 2.4230 0.3741 -0.0000 -0.9992 0.0000 8 N :dxx -0.0489 0.3820 -0.3192 0.0901 -0.3194 9 N :dyy -0.0489 0.3820 0.3192 0.0901 0.3194 10 N :dzz 0.2630 0.4716 -0.0000 -0.0111 0.0000 11 N :dxx 0.6830 1.1796 0.4175 -0.2829 -0.1592 12 N :dyy 0.6830 1.1796 -0.4175 -0.2829 0.1592 13 N :dzz -0.0621 1.9529 -0.0000 0.2749 0.0000 14 N :fxxz 0.1919 0.0142 -0.3155 0.5538 0.5544 15 N :fyyz 0.1919 0.0142 0.3155 0.5538 -0.5544 16 N :fzzz 0.0983 -0.1528 -0.0000 -0.1242 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.5579 -0.4464 -0.6870 -3.3867 0.2324 -0.0000 -2.8108 2 N :px -0.0807 -0.4360 -1.9467 6.8177 1.4507 0.0000 11.3909 3 N :px 1.0775 2.0815 -1.3070 0.9521 0.8965 0.0000 0.4556 4 N :dxz 0.0134 -0.0280 0.0829 -0.1260 0.0342 -0.0000 -0.3796 5 N :dxz -0.0942 -0.5701 2.6066 -1.7883 -2.0410 -0.0000 -2.3484 6 N :fxxx 0.0128 0.0394 0.0114 -0.2711 0.0089 -0.1663 -1.0472 7 N :fxyy 0.0128 0.0394 0.0114 -0.2711 0.0089 0.4989 -1.0472 8 N :fxzz 0.0241 0.1023 -0.1994 -0.1622 0.8256 -0.0000 -0.4324 Orbital 8 1 N :px 1.9084 2 N :px -1.8196 3 N :px 0.0292 4 N :dxz -1.5833 5 N :dxz -0.9867 6 N :fxxx 0.2574 7 N :fxyy 0.2574 8 N :fxzz 1.1491 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.5579 -0.4464 -0.6870 -3.3867 0.2324 0.0000 -2.8108 2 N :py -0.0807 -0.4360 -1.9467 6.8177 1.4507 -0.0000 11.3909 3 N :py 1.0775 2.0815 -1.3070 0.9521 0.8965 -0.0000 0.4556 4 N :dyz 0.0134 -0.0280 0.0829 -0.1260 0.0342 -0.0000 -0.3796 5 N :dyz -0.0942 -0.5701 2.6066 -1.7883 -2.0410 0.0000 -2.3484 6 N :fxxy 0.0128 0.0394 0.0114 -0.2711 0.0089 0.4989 -1.0472 7 N :fyyy 0.0128 0.0394 0.0114 -0.2711 0.0089 -0.1663 -1.0472 8 N :fyzz 0.0241 0.1023 -0.1994 -0.1622 0.8256 -0.0000 -0.4324 Orbital 8 1 N :py 1.9084 2 N :py -1.8196 3 N :py 0.0292 4 N :dyz -1.5833 5 N :dyz -0.9867 6 N :fxxy 0.2574 7 N :fyyy 0.2574 8 N :fyzz 1.1491 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0240 -0.6385 0.6389 2 N :dxy 1.1076 0.8349 0.3184 3 N :fxyz -0.0566 -0.6310 -1.1088 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:32:39 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.0560477660158085 Iter. 1: Coupled cluster CC2 energy : -109.0559986302949653 Iter. 2: Coupled cluster CC2 energy : -109.0581051267319737 Iter. 3: Coupled cluster CC2 energy : -109.0583145927270436 Iter. 4: Coupled cluster CC2 energy : -109.0582758971205806 Iter. 5: Coupled cluster CC2 energy : -109.0582750680310369 Iter. 6: Coupled cluster CC2 energy : -109.0582761201782773 Iter. 7: Coupled cluster CC2 energy : -109.0582760764726942 Iter. 8: Coupled cluster CC2 energy : -109.0582760383021395 Iter. 9: Coupled cluster CC2 energy : -109.0582760404760307 CC2 energy converged to within 0.10D-07 is -109.058276040476 Final 2-norm of the CC vector function: 2.14851939D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6956586573 Total MP2 energy: -109.0560477660 Total CC2 energy: -109.0582760405 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7190053719 19.5651314245 2 0.7785455130 21.1853010801 3 0.8162187988 22.2104433331 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.339270668550043 @@ 1 2 -108.279730527441600 @@ 1 3 -108.242057241692137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7211 % Double Excitation Contribution : 4.2789 % ||T1||/||T2|| : 4.7298 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 | | 0.950181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.046572 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.074419 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.048001 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.074419 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.048001 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.048916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195674 Printed all double excitations greater than 0.041371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9578 % Double Excitation Contribution : 3.0422 % ||T1||/||T2|| : 5.6454 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 | | 0.203231 | | 1 1 | 2 3 | 28 | | 0.471352 | | 2 2 | 1 1 | 40 | | -0.231978 | | 3 3 | 1 1 | 47 | | -0.231978 | | 5 5 | 1 2 | 68 | | 0.771671 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.045639 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.051927 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.038919 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.043619 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.043619 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.038447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.034884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6040 % Double Excitation Contribution : 5.3960 % ||T1||/||T2|| : 4.1872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.803931 | | 5 5 | 1 2 | 68 | | -0.531723 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.069439 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.069439 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.076801 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.076801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046458 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6551222904 17.8267843479 2 0.7264833579 19.7686177729 3 0.8107409697 22.0613840225 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.403153750099605 @@ 1 2 -108.331792682616509 @@ 1 3 -108.247535070730919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution (+/-): 0.3049 % / 0.6066 % ||T1||/||T2|| : 10.4265 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 | | 0.909426 | | 5 5 | 1 2 | 68 | | 0.321414 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.019547 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.019547 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028317 | | 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.019296 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028317 | | 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.019296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9543 % Double Excitation Contribution (+/-): 0.2946 % / 0.7511 % ||T1||/||T2|| : 9.7277 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 | | -0.335104 | | 1 1 | 2 3 | 28 | | 0.611799 | | 5 5 | 1 2 | 68 | | 0.702734 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.020706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8790 % Double Excitation Contribution (+/-): 0.6879 % / 1.4331 % ||T1||/||T2|| : 6.7933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.766910 | | 5 5 | 1 2 | 68 | | -0.594790 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.029507 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.029822 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.038218 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.029822 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.038218 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.037073 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.037073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029127 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 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 0.5955642996 16.2061289793 2 0.7457699145 20.2934316749 3 0.8342694518 22.7016265872 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.462711740833484 @@ 2 2 -108.312506126006284 @@ 2 3 -108.224006588690344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8266 % Double Excitation Contribution : 4.1734 % ||T1||/||T2|| : 4.7918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.960797 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.095855 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.050343 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.074819 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047617 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.048749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1024 % Double Excitation Contribution : 3.8976 % ||T1||/||T2|| : 4.9656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.974060 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.064628 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.067547 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.044823 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.068482 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.044771 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | -0.047175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0227 % Double Excitation Contribution : 2.9773 % ||T1||/||T2|| : 5.7086 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 | | 0.979605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.035240 | | 1 1 2 1 | 12 7 1 3 | 33 33 | 1729 | -0.035050 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070538 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.053047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197000 Printed all double excitations greater than 0.034510 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 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 0.4971942174 13.5293428757 2 0.7268876167 19.7796182163 3 0.8205895581 22.3293777432 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.561081823109419 @@ 2 2 -108.331388423746773 @@ 2 3 -108.237686482409956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0701 % Double Excitation Contribution (+/-): 0.2393 % / 0.6906 % ||T1||/||T2|| : 10.3216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.962613 | | 6 5 | 2 2 | 47 | | -0.239780 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023568 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.020233 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.023645 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.033564 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021982 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.023178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8499 % Double Excitation Contribution (+/-): 0.3381 % / 0.8120 % ||T1||/||T2|| : 9.2707 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 | | 0.207900 | | 2 1 | 1 3 | 15 | | 0.964374 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.026137 | | 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | -0.022327 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.033179 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.032995 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.021613 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.022276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0223 % Double Excitation Contribution (+/-): 0.2816 % / 0.6961 % ||T1||/||T2|| : 10.0638 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 | | 0.962093 | | 2 1 | 1 3 | 15 | | -0.210688 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.024647 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019776 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 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 0.5955642996 16.2061289793 2 0.7457699145 20.2934316749 3 0.8342694518 22.7016265872 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.462711740833484 @@ 3 2 -108.312506126006284 @@ 3 3 -108.224006588690358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8266 % Double Excitation Contribution : 4.1734 % ||T1||/||T2|| : 4.7918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.960797 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.074819 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047617 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.095855 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.050343 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.048749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1024 % Double Excitation Contribution : 3.8976 % ||T1||/||T2|| : 4.9656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.974060 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.064628 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.068482 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.044771 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.067547 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.044823 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | -0.047175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0227 % Double Excitation Contribution : 2.9773 % ||T1||/||T2|| : 5.7086 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 | | 0.979605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 12 2 3 | 11 38 | 1972 | -0.035050 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.053047 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070538 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.035240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197000 Printed all double excitations greater than 0.034510 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 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 0.4971942174 13.5293428757 2 0.7268876167 19.7796182163 3 0.8205895581 22.3293777432 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.561081823109419 @@ 3 2 -108.331388423746787 @@ 3 3 -108.237686482409984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0701 % Double Excitation Contribution (+/-): 0.2393 % / 0.6906 % ||T1||/||T2|| : 10.3216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.962613 | | 7 5 | 2 2 | 47 | | -0.239780 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.033564 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021982 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023568 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.020233 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.023178 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.023645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8499 % Double Excitation Contribution (+/-): 0.3381 % / 0.8120 % ||T1||/||T2|| : 9.2707 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 | | 0.207900 | | 3 1 | 1 3 | 15 | | 0.964374 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.026137 | | 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | -0.022327 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.032995 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.021613 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.033179 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.022276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0223 % Double Excitation Contribution (+/-): 0.2816 % / 0.6961 % ||T1||/||T2|| : 10.0638 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 | | 0.962093 | | 3 1 | 1 3 | 15 | | -0.210688 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.025718 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.024647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019776 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8792880849 23.9266459093 2 0.8832280305 24.0338572831 3 1.2240162870 33.3071774638 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.178987955582400 @@ 4 2 -108.175048009971576 @@ 4 3 -107.834259753514502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3351 % Double Excitation Contribution : 2.6649 % ||T1||/||T2|| : 6.0435 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 | | 0.696582 | | 3 2 | 1 1 | 10 | | 0.696582 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.042129 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.039401 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.039401 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.042129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4576 % Double Excitation Contribution : 2.5424 % ||T1||/||T2|| : 6.1913 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 | | -0.697035 | | 3 2 | 1 1 | 10 | | 0.697035 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.036788 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.036788 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.036788 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.036788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2594 % Double Excitation Contribution : 3.7406 % ||T1||/||T2|| : 5.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.979576 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | -0.040844 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.055107 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.064851 | | 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.042880 | | 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | -0.044351 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.064851 | | 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.042880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038681 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8650289520 23.5386351653 2 0.8844445961 24.0669617168 3 1.2088707713 32.8950470185 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.193247088487041 @@ 4 2 -108.173831444379346 @@ 4 3 -107.849405269157700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2476 % Double Excitation Contribution (+/-): 0.1893 % / 0.5631 % ||T1||/||T2|| : 11.4850 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 | | 0.702815 | | 3 2 | 1 1 | 10 | | 0.702815 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006877 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005003 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005203 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007849 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004385 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004761 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005182 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.008532 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.005463 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009328 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.004517 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005203 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007849 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004761 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004385 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005003 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006877 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004722 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.007319 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009453 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.007319 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004722 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.008504 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.010568 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005182 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.008532 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.009328 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.005463 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.004517 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.008504 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.010568 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.006846 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.012188 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010040 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.011486 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.003928 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005446 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006197 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.016967 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.004346 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.009410 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.012685 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005427 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.006869 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004908 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.003634 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.003784 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005401 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | 0.003634 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004217 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006382 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.003820 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005123 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.015598 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003745 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004841 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005014 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008385 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005846 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.003634 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.003784 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005401 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | -0.003634 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004217 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006382 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.003820 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.006846 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.012188 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010040 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.011486 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.003928 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005446 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006197 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.015598 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005846 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.016967 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.009410 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.012685 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005427 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.006869 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004908 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.003745 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004841 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005014 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.004346 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005123 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008385 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.003486 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008489 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.004284 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.003486 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.003508 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008489 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.004284 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.003508 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004175 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004175 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006859 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.007423 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004602 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.003631 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.009340 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005599 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006859 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.009340 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005599 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.007423 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004602 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.003631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.003470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1676 % Double Excitation Contribution (+/-): 0.1958 % / 0.6366 % ||T1||/||T2|| : 10.9146 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 | | -0.703139 | | 3 2 | 1 1 | 10 | | 0.703139 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019955 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.019955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9555 % Double Excitation Contribution (+/-): 0.2815 % / 0.7630 % ||T1||/||T2|| : 9.7334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.990629 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.022489 | | 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.022489 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.031820 | | 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.021238 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | 0.021967 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.031820 | | 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.021238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020440 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6319714067 17.1968167583 2 0.7061380019 19.2149924740 3 0.7352436056 20.0069962386 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.426304633742760 @@ 5 2 -108.352138038612921 @@ 5 3 -108.323032434925125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8542 % Double Excitation Contribution : 2.1458 % ||T1||/||T2|| : 6.7529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.681872 | | 7 3 | 1 1 | 51 | | 0.681872 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.033838 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.033838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197843 Printed all double excitations greater than 0.029297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7690 % Double Excitation Contribution : 3.2310 % ||T1||/||T2|| : 5.4726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.643701 | | 5 1 | 1 3 | 29 | | 0.491509 | | 6 2 | 1 1 | 43 | | 0.383588 | | 7 3 | 1 1 | 51 | | 0.383588 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.036344 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.055985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1663 % Double Excitation Contribution : 4.8337 % ||T1||/||T2|| : 4.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.504503 | | 1 5 | 2 2 | 73 | | 0.206725 | | 5 1 | 1 3 | 29 | | 0.788416 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.049677 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.056869 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.065774 | | 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.052903 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.065774 | | 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.052903 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.057733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043972 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5444762805 14.8159532625 2 0.5841888855 15.8965882153 3 0.6759487567 18.3935013245 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.513799759952448 @@ 5 2 -108.474087154948592 @@ 5 3 -108.382327283788698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5176 % Double Excitation Contribution (+/-): 0.1488 % / 0.3335 % ||T1||/||T2|| : 14.3633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.663313 | | 6 2 | 2 1 | 44 | | -0.217402 | | 7 3 | 1 1 | 51 | | 0.663313 | | 7 3 | 2 1 | 52 | | -0.217402 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003481 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003481 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009821 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004479 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003630 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003758 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003514 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005810 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003462 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003913 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004070 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.004586 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004943 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006630 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.002968 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004163 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.002798 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003295 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012080 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004622 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006791 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003589 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003675 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003462 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003913 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004070 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003630 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003758 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006791 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004586 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004943 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006630 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.002968 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004163 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.002798 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003295 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003589 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005646 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009821 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006008 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003992 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003514 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003757 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003368 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008203 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004479 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003457 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012080 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004622 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003675 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005810 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003619 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004173 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003619 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004173 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002848 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008107 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003504 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008107 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003504 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.002927 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.002927 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006187 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004548 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004214 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003021 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003985 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003148 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003024 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006187 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003763 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003062 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005438 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.003417 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003147 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004845 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.005857 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.007618 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.002981 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007133 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003062 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003957 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.007618 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.002981 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003254 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.002848 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008107 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003504 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008107 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003504 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.002927 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.002927 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004548 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004214 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003021 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003985 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003148 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003024 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006187 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006187 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.007618 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.002981 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003763 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007133 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.007618 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003062 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003062 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005438 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.003417 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003147 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004845 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.005857 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.002981 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003957 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003254 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003913 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003913 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005646 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008203 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006008 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003992 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003757 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003368 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.002778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4896 % Double Excitation Contribution (+/-): 0.1317 % / 0.3787 % ||T1||/||T2|| : 13.9618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.676080 | | 7 3 | 1 1 | 51 | | -0.676080 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.002934 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.002934 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007471 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.010008 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.003970 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005771 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004531 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.007267 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004617 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004128 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004939 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003287 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003691 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004098 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004173 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.003341 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005553 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007453 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003170 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004384 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003191 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003431 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012618 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004800 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003846 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005547 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003126 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003555 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003888 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003917 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003235 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003691 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004098 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004173 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005771 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004531 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003846 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005547 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.003341 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.005553 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.007453 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003170 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.004384 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003191 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003431 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003126 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.003555 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008989 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.007471 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.007267 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004123 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004617 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004128 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003917 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003235 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003609 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.010008 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004932 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.003970 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012618 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004800 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003888 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004939 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003287 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003913 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003913 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002898 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008175 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003613 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.005241 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003341 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004729 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004337 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003115 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004108 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003249 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003073 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005969 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003868 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.004763 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003344 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003023 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005357 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004602 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003062 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.002930 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.002860 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004946 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006270 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003000 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.007266 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003476 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003783 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003235 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002898 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.005241 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.003341 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008175 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003613 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004729 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004337 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003115 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004108 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003249 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.003073 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005969 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003476 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003868 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.003107 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.004763 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003344 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.007266 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003023 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005357 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.004602 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003062 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.002930 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.002860 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004946 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006270 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003000 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003783 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | 0.003235 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004120 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004236 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.003635 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.003542 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.003413 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.004248 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004120 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004236 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.003635 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008989 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.003609 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004932 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004123 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.003542 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.003413 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.004248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.002858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2995 % Double Excitation Contribution (+/-): 0.1973 % / 0.5032 % ||T1||/||T2|| : 11.9061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.562354 | | 1 5 | 2 2 | 73 | | 0.253425 | | 5 1 | 1 3 | 29 | | 0.754945 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.019456 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.019456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016739 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5131546251 13.9636476632 2 0.7844723417 21.3465782911 3 0.8894831982 24.2040690536 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.545121415356988 @@ 6 2 -108.273803698811960 @@ 6 3 -108.168792842308818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2666 % Double Excitation Contribution : 3.7334 % ||T1||/||T2|| : 5.0779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.957993 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.086721 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.066725 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.047049 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.043831 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.046148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0392 % Double Excitation Contribution : 3.9608 % ||T1||/||T2|| : 4.9242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.974369 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.045633 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046104 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.071417 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.071918 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.062997 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.049821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195999 Printed all double excitations greater than 0.039804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5683 % Double Excitation Contribution : 3.4317 % ||T1||/||T2|| : 5.3047 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 | 25 | | 0.975969 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.062301 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055375 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.064373 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.037050 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4577846464 12.4569538997 2 0.7751776257 21.0936562042 3 0.8801492176 23.9500785229 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.600491394034393 @@ 6 2 -108.283098414763771 @@ 6 3 -108.178126822850956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0957 % Double Excitation Contribution (+/-): 0.2505 % / 0.6538 % ||T1||/||T2|| : 10.4681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.963364 | | 6 1 | 2 3 | 18 | | -0.239750 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.021731 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.031922 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.019376 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.021124 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021666 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.021653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8537 % Double Excitation Contribution (+/-): 0.3076 % / 0.8387 % ||T1||/||T2|| : 9.2862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.976600 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022178 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022534 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.027101 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.034696 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.024515 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.034867 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.024644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.021413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8720 % Double Excitation Contribution (+/-): 0.3258 % / 0.8022 % ||T1||/||T2|| : 9.3621 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 | 25 | | 0.974640 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.032183 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027365 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.023587 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.028996 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.025902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021242 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5131546251 13.9636476632 2 0.7844723417 21.3465782911 3 0.8894831982 24.2040690536 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.545121415356988 @@ 7 2 -108.273803698811960 @@ 7 3 -108.168792842308847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2666 % Double Excitation Contribution : 3.7334 % ||T1||/||T2|| : 5.0779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.957993 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.066725 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.086721 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.043831 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.047049 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.046148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0392 % Double Excitation Contribution : 3.9608 % ||T1||/||T2|| : 4.9242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.974369 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046104 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.045633 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.071918 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.071417 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.062997 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.049821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195999 Printed all double excitations greater than 0.039804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5683 % Double Excitation Contribution : 3.4317 % ||T1||/||T2|| : 5.3047 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 | 28 | | 0.975969 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058577 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055375 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.062301 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.064373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.037050 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4577846464 12.4569538997 2 0.7751776257 21.0936562042 3 0.8801492176 23.9500785229 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.600491394034378 @@ 7 2 -108.283098414763771 @@ 7 3 -108.178126822850970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0957 % Double Excitation Contribution (+/-): 0.2505 % / 0.6538 % ||T1||/||T2|| : 10.4681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.963364 | | 7 1 | 2 3 | 18 | | -0.239750 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.021653 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.031922 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.021731 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.021124 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.019376 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8537 % Double Excitation Contribution (+/-): 0.3076 % / 0.8387 % ||T1||/||T2|| : 9.2862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.976600 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022534 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022178 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.024515 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.034867 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.027101 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.034696 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.024644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.021413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8720 % Double Excitation Contribution (+/-): 0.3258 % / 0.8022 % ||T1||/||T2|| : 9.3621 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 | 28 | | 0.974640 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.028996 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.025902 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027365 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.032183 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.023587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021242 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6191482815 16.8478817702 2 0.6319712279 17.1968118932 3 1.1352948630 30.8929447086 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.439127758998751 @@ 8 2 -108.426304812534255 @@ 8 3 -107.922981177478064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1619 % Double Excitation Contribution : 1.8381 % ||T1||/||T2|| : 7.3079 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 | 18 | | -0.678789 | | 7 2 | 1 1 | 10 | | 0.678790 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.005964 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009929 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.005964 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.008582 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.007428 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011538 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.007113 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016248 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.007113 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.008646 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.006902 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008223 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.008582 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.007429 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016248 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.007113 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011537 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.007113 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.008646 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009929 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.006902 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008223 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007920 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007920 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.005941 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.017197 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007345 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.017197 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007345 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.005438 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.005438 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.005617 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009860 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009082 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006443 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008406 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.005746 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006618 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006383 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.013223 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.013223 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009420 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009420 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.006175 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.015774 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006124 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006175 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007897 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.015774 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006124 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.005941 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.017197 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007345 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.017197 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007345 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.005438 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.005438 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.013223 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.005617 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009860 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009082 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006443 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008406 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.005746 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006618 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006383 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.013223 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009420 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009420 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.015774 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.006175 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.015774 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006124 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006175 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006124 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007897 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.008582 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.018387 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.007230 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.006867 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.007113 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007654 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.005817 | | 8 1 1 1 | 1 5 1 3 | 1 31 | 9197 | -0.005492 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.005725 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.006231 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.015797 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.007428 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.008991 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007298 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.010079 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010483 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.006819 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005515 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.023654 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012374 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.009276 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.008646 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011945 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011940 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.005729 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.007113 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.011552 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.006231 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.015797 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.007428 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.008991 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007298 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.018387 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.007230 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.006867 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.007113 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.008582 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.023654 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011940 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.005729 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.007113 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.005817 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010483 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.006819 | | 8 3 1 3 | 2 6 2 1 | 5 52 | 9852 | 0.005492 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011945 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.010078 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005515 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012375 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.009276 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.008646 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.011552 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007654 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.005725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.005423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8541 % Double Excitation Contribution : 2.1459 % ||T1||/||T2|| : 6.7528 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 | 18 | | 0.681875 | | 7 2 | 1 1 | 10 | | 0.681868 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.033840 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.033841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4699 % Double Excitation Contribution : 3.5301 % ||T1||/||T2|| : 5.2276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.672886 | | 7 2 | 2 1 | 11 | | -0.672925 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.038879 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.038881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037577 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5841895776 15.8966070471 2 0.6188435416 16.8395893763 3 1.1169724959 30.3943677384 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.474086462892402 @@ 8 2 -108.439432498877494 @@ 8 3 -107.941303544556575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4896 % Double Excitation Contribution (+/-): 0.1317 % / 0.3787 % ||T1||/||T2|| : 13.9620 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 | 18 | | 0.676086 | | 7 2 | 1 1 | 10 | | 0.676075 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.002934 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003191 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004611 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.002934 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004098 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005342 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006607 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003894 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004098 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008989 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003608 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006606 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004932 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005343 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003191 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004123 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004611 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003894 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003913 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003913 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.002898 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008176 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003613 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005242 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003341 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004729 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004337 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003115 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004109 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003249 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003073 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005969 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005357 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.004602 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003062 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.002930 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003868 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003477 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004763 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.002860 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004946 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006270 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003000 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003413 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003344 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003023 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003783 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007266 | | 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003235 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.002898 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005242 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003341 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008176 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003613 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005969 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004728 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004337 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003115 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004109 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003248 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003073 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003868 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | -0.003108 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004763 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003344 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003477 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003413 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007266 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003023 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005356 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.004602 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003062 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.002930 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.002860 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004946 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006271 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003000 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003783 | | 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003235 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004121 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004236 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004174 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008624 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003506 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003261 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003542 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003126 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003555 | | 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | 0.002882 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.003341 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005553 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.007453 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003634 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003170 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004384 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.003191 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003431 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003594 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004939 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003287 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.011464 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005770 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004531 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004248 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005648 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003691 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004560 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003846 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005547 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.003340 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005552 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.007452 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003635 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003170 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004385 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.003191 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003431 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008988 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008622 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003609 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003506 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004932 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003261 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003542 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003691 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004121 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004236 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004173 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.011462 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004561 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004939 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003287 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005648 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004123 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003594 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005769 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004531 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004248 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003846 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005547 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003126 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003555 | | 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | 0.002882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.002858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3267 % Double Excitation Contribution (+/-): 0.1631 % / 0.5101 % ||T1||/||T2|| : 12.1460 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 | 18 | | 0.682716 | | 7 2 | 1 1 | 10 | | -0.682692 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016655 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8906 % Double Excitation Contribution (+/-): 0.2737 % / 0.8357 % ||T1||/||T2|| : 9.4413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.672925 | | 7 2 | 2 1 | 11 | | 0.672929 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.008544 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.010336 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.013331 | | 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.004524 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.007497 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.004662 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.013330 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.010337 | | 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.004523 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.016842 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.008545 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.005899 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.007496 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.007290 | | 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | -0.006330 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009281 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.010326 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005711 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004866 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005712 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.008994 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.006778 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006481 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007460 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.008871 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004904 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | -0.004283 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.007564 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.005006 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.004818 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | 0.004664 | | 8 7 3 5 | 1 2 1 2 | 39 47 | (+) 5005 | -0.005153 | | 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | 0.006329 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.007289 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009279 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.010328 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004866 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.008994 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.006778 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | -0.004282 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | 0.006608 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (+) 6806 | 0.005289 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | 0.004664 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006481 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007460 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.008870 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004903 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.007564 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.005004 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.004819 | | 5 6 3 5 | 9 2 1 2 | 36 47 | (+) 7917 | -0.005153 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.018688 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005303 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.007913 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.009681 | | 8 1 1 1 | 3 2 1 3 | 3 28 | (-) 9106 | 0.004319 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (+) 9107 | 0.004474 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.008264 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.015135 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.009731 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.014466 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.005334 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.006684 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.014342 | | 7 1 2 1 | 5 2 1 3 | 14 28 | (-) 9117 | 0.004716 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.009078 | | 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | 0.004787 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016998 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.016283 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.007955 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004558 | | 6 1 3 1 | 4 1 1 3 | 21 27 | (+) 9093 | 0.004629 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.011557 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004734 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005619 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.007309 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006225 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.008264 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.015135 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.009732 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.014467 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.005335 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.006685 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.004664 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.018692 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005304 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017002 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004735 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (+) 9755 | 0.004476 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.009077 | | 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | 0.004787 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.016839 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.011555 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.005901 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.014339 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.016283 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007955 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004557 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.005619 | | 6 3 3 3 | 1 2 1 1 | 18 48 | (+) 9741 | 0.004631 | | 6 3 3 3 | 1 3 1 1 | 18 49 | (-) 9772 | 0.004717 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.007309 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006225 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.007911 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.009680 | | 4 3 5 3 | 3 2 2 1 | 31 48 | (-) 9754 | 0.004319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.004213 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.0582760404760307 Iter. 1: Coupled cluster CCSD energy : -109.0612785961812676 Iter. 2: Coupled cluster CCSD energy : -109.0666110319108242 Iter. 3: Coupled cluster CCSD energy : -109.0666708826821605 Iter. 4: Coupled cluster CCSD energy : -109.0667473528462637 Iter. 5: Coupled cluster CCSD energy : -109.0667578952767940 Iter. 6: Coupled cluster CCSD energy : -109.0667602726096987 Iter. 7: Coupled cluster CCSD energy : -109.0667606240321845 Iter. 8: Coupled cluster CCSD energy : -109.0667606318936009 CCSD energy converged to within 0.10D-07 is -109.066760631894 Final 2-norm of the CC vector function: 2.04827971D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6956586573 Total RSTAR energy: -109.0582760405 Total CCSD energy: -109.0667606319 +--------------------------------------------+ ! 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: 13845 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 0.7195368174 19.5795927918 2 0.7728513921 21.0303561686 3 0.8235871971 22.4109476517 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.347223814483471 @@ 1 2 -108.293909239759685 @@ 1 3 -108.243173434758205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7913 % Double Excitation Contribution : 5.2087 % ||T1||/||T2|| : 4.2660 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 | | 0.948310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.053244 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.076789 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.051386 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.076789 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.051386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194722 Printed all double excitations greater than 0.045645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4332 % Double Excitation Contribution : 4.5668 % ||T1||/||T2|| : 4.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.503226 | | 2 2 | 1 1 | 40 | | -0.242008 | | 3 3 | 1 1 | 47 | | -0.242008 | | 5 5 | 1 2 | 68 | | 0.740454 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.056081 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.061342 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.043021 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.044733 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.044733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8257 % Double Excitation Contribution : 6.1743 % ||T1||/||T2|| : 3.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.772270 | | 5 5 | 1 2 | 68 | | -0.569341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.050059 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.069865 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.069865 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.075641 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.075641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049696 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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 0.6535331479 17.7835415821 2 0.7249729396 19.7275172026 3 0.8202091010 22.3190249806 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.413227483971028 @@ 1 2 -108.341787692246271 @@ 1 3 -108.246551530864821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9250 % Double Excitation Contribution (+/-): 0.2875 % / 0.7874 % ||T1||/||T2|| : 9.5929 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 | | 0.900156 | | 5 5 | 1 2 | 68 | | 0.342342 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.030633 | | 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.021137 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.030633 | | 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.021137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7331 % Double Excitation Contribution (+/-): 0.2316 % / 1.0352 % ||T1||/||T2|| : 8.8280 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 | | -0.351131 | | 1 1 | 2 3 | 28 | | 0.632664 | | 5 5 | 1 2 | 68 | | 0.674349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.022568 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.025147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9499 % Double Excitation Contribution (+/-): 0.4571 % / 1.5930 % ||T1||/||T2|| : 6.9121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.739990 | | 5 5 | 1 2 | 68 | | -0.604667 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.035561 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.038763 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.038763 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.035464 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.035464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028637 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.5894196590 16.0389248010 2 0.7437302611 20.2379298824 3 0.8282216136 22.5370565386 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.477340972927365 @@ 2 2 -108.323030370830224 @@ 2 3 -108.238539018297558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5359 % Double Excitation Contribution : 6.4641 % ||T1||/||T2|| : 3.8040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.948174 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135778 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.062163 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.086296 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193428 Printed all double excitations greater than 0.050849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9727 % Double Excitation Contribution : 5.0273 % ||T1||/||T2|| : 4.3464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.968665 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.077170 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.071050 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048157 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.073219 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194908 Printed all double excitations greater than 0.044843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0538 % Double Excitation Contribution : 3.9462 % ||T1||/||T2|| : 4.9336 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 | | 0.975516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.040312 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070579 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.050158 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046247 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.044458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196014 Printed all double excitations greater than 0.039730 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.4942611402 13.4495297867 2 0.7245813304 19.7168609740 3 0.8134779515 22.1358610843 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.572499491667585 @@ 2 2 -108.342179301454138 @@ 2 3 -108.253282680405661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8030 % Double Excitation Contribution (+/-): 0.1988 % / 0.9982 % ||T1||/||T2|| : 9.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.960264 | | 6 5 | 2 2 | 47 | | -0.243179 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.024313 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.022952 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.042876 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.025842 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.027868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6273 % Double Excitation Contribution (+/-): 0.2798 % / 1.0929 % ||T1||/||T2|| : 8.4765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.964558 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.036513 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.035633 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.023476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7599 % Double Excitation Contribution (+/-): 0.2647 % / 0.9753 % ||T1||/||T2|| : 8.9242 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 | | 0.964324 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.023843 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.025249 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.027145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022272 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.5894196590 16.0389248010 2 0.7437302611 20.2379298824 3 0.8282216136 22.5370565386 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.477340972927365 @@ 3 2 -108.323030370830224 @@ 3 3 -108.238539018297558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5359 % Double Excitation Contribution : 6.4641 % ||T1||/||T2|| : 3.8040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.948174 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.086296 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051127 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135778 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.062163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193428 Printed all double excitations greater than 0.050849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9727 % Double Excitation Contribution : 5.0273 % ||T1||/||T2|| : 4.3464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.968665 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.077170 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.073219 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048255 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.071050 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194908 Printed all double excitations greater than 0.044843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0538 % Double Excitation Contribution : 3.9462 % ||T1||/||T2|| : 4.9336 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 | | 0.975516 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.050158 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070579 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.040312 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046247 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.044458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196014 Printed all double excitations greater than 0.039730 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.4942611402 13.4495297867 2 0.7245813304 19.7168609740 3 0.8134779515 22.1358610843 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.572499491667585 @@ 3 2 -108.342179301454138 @@ 3 3 -108.253282680405675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8030 % Double Excitation Contribution (+/-): 0.1988 % / 0.9982 % ||T1||/||T2|| : 9.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.960264 | | 7 5 | 2 2 | 47 | | -0.243179 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.042876 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.025842 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.024313 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.027868 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.022952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6273 % Double Excitation Contribution (+/-): 0.2798 % / 1.0929 % ||T1||/||T2|| : 8.4765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.964558 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.035633 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.023476 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.036513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7599 % Double Excitation Contribution (+/-): 0.2647 % / 0.9753 % ||T1||/||T2|| : 8.9242 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 | | 0.964324 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.025249 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.023843 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.027145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022272 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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 0.8704256573 23.6854869858 2 0.8738272969 23.7780503098 3 1.0666657272 29.0254509253 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.196334974636713 @@ 4 2 -108.192933334968160 @@ 4 3 -108.000094904735136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1315 % Double Excitation Contribution : 3.8685 % ||T1||/||T2|| : 4.9850 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 | | 0.692217 | | 3 2 | 1 1 | 10 | | 0.692217 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043812 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041451 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041451 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1931 % Double Excitation Contribution : 3.8069 % ||T1||/||T2|| : 5.0268 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 | | -0.692451 | | 3 2 | 1 1 | 10 | | 0.692451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011638 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.011638 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | -0.016768 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.013555 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | -0.012006 | | 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009818 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.016768 | | 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | -0.009818 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.012006 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.021673 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.015134 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.032820 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.017063 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.016768 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.012006 | | 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | 0.009818 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.013555 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.016768 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.012006 | | 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009818 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.015689 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.015689 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.015689 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.015689 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.030595 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.009849 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.021673 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.032820 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.015134 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.017063 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.030595 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.009849 | | 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.010182 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.029226 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.024943 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | -0.010182 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.013777 | | 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.010182 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.037889 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.010150 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030580 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | -0.014759 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012555 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.010382 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009109 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | -0.010382 | | 2 1 3 1 | 1 1 1 3 | 17 27 | 3580 | -0.007991 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.037889 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.009990 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.010587 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.010382 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.011142 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009109 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010382 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.029226 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.024943 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | -0.010182 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.013777 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.037889 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.011142 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.037889 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.030580 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.014759 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.012555 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.009990 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.010587 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.010150 | | 3 3 2 3 | 2 1 1 1 | 11 47 | 4154 | 0.007991 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.009990 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.009990 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.010938 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | -0.011231 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.010943 | | 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.008943 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.032376 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.017945 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.010938 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.011231 | | 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.008615 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010274 | | 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.008296 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008615 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.010943 | | 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.008943 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.032376 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.017945 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010274 | | 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008296 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008615 | | 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.008615 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013827 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013827 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.011011 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.019969 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.015140 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.008407 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.009594 | | 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.009468 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.008576 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.022676 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.015140 | | 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.009468 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.008576 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.009594 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.011011 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.022676 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.015140 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.019969 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.015140 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.008407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.007804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8656 % Double Excitation Contribution : 95.1344 % ||T1||/||T2|| : 0.2262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.212812 | | 8 5 | 1 2 | 27 | | 0.055062 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.546482 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.727466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.044116 Printed all double excitations greater than 0.195074 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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 0.8566248071 23.3099467496 2 0.8750465770 23.8112286090 3 1.0475044281 28.5040454550 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.210135824801085 @@ 4 2 -108.191714054869678 @@ 4 3 -108.019256203780643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9491 % Double Excitation Contribution (+/-): 0.1934 % / 0.8575 % ||T1||/||T2|| : 9.7034 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 | | 0.701757 | | 3 2 | 1 1 | 10 | | 0.701757 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005544 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005544 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006841 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005502 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004179 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004863 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008504 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004927 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006044 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005111 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010155 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007353 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.014993 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008044 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004863 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008504 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006044 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004927 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005502 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004179 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006841 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004195 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.007947 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.008656 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.007947 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004195 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.010659 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.015571 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.004596 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004255 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005111 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010155 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.014993 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007353 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008044 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.010659 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.015571 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004255 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.004596 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008021 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.015388 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010375 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.012703 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005153 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005521 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007083 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017226 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005613 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010449 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015703 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005462 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007764 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006272 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004897 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004306 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005328 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005892 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004439 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016151 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005002 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004716 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005493 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006981 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005507 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004897 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004306 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005328 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005892 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008021 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.015388 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010375 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012703 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005153 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005521 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.007083 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016151 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005507 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017226 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010449 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.015703 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005462 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007764 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006272 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005002 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004716 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005493 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005613 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004439 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006981 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006129 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005738 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005438 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004380 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.015678 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008692 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006129 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005738 | | 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004357 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004895 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005438 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004380 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.015678 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008692 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004895 | | 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004357 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006684 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006684 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006805 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006204 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008086 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005042 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004553 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.005628 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004723 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.012301 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007717 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.005628 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004723 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006204 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006805 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.012301 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007717 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.008086 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005042 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.004101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8336 % Double Excitation Contribution (+/-): 0.2030 % / 0.9634 % ||T1||/||T2|| : 9.2051 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 | | -0.701914 | | 3 2 | 1 1 | 10 | | 0.701914 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008047 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005819 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.005819 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007119 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005756 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004399 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007119 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005805 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011100 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007647 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016038 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008614 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007119 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.005756 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.004399 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007119 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004699 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.008997 | | 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | 0.004740 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.004699 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | 0.004740 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.004699 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005820 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.004699 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011981 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016192 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.004807 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.005805 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.011100 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.016038 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.007647 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.008614 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.011981 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016192 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.004807 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | -0.005167 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007786 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.015590 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010031 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.012555 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005167 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005432 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007013 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | 0.005167 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020070 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005692 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010189 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015699 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005345 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007746 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006370 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005269 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005341 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004414 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005269 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006004 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004533 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.017757 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005075 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004643 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005424 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005269 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008047 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005272 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005341 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004414 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005269 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.006004 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.007786 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.015590 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.010031 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.012555 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.005167 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005432 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007013 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.017757 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.005272 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.020070 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.010189 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.015699 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005345 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.007746 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.006370 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005075 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.004643 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.005424 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005692 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | -0.004533 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.008047 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005075 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005075 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006117 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005875 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.005163 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.015640 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.008924 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.006117 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.005875 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.005005 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005163 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.015640 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008924 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005005 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006877 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.006877 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007968 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.007054 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005694 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.007708 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005350 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.005293 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004827 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.014024 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.009976 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.007054 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.004827 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.005694 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.007968 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.014024 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.009976 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.007708 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005350 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.004320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0065 % Double Excitation Contribution (+/-): 0.8095 % / 99.1839 % ||T1||/||T2|| : 0.0081 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 | | -0.005706 | | 3 2 | 1 1 | 10 | | 0.005706 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.555779 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.741404 | | 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | -0.202721 | | 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | -0.202721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.001618 Printed all double excitations greater than 0.199993 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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 0.6239082449 16.9774069644 2 0.7015346753 19.0897295855 3 0.7376618224 20.0727992663 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.442852386970685 @@ 5 2 -108.365225956617934 @@ 5 3 -108.329098809495704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6279 % Double Excitation Contribution : 3.3721 % ||T1||/||T2|| : 5.3530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.676788 | | 7 3 | 1 1 | 51 | | 0.676788 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.060297 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.060297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196599 Printed all double excitations greater than 0.036727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4089 % Double Excitation Contribution : 4.5911 % ||T1||/||T2|| : 4.5587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.651151 | | 5 1 | 1 3 | 29 | | 0.469099 | | 6 2 | 1 1 | 43 | | 0.381358 | | 7 3 | 1 1 | 51 | | 0.381358 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.066144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195355 Printed all double excitations greater than 0.042854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2167 % Double Excitation Contribution : 5.7833 % ||T1||/||T2|| : 4.0362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.475710 | | 1 5 | 2 2 | 73 | | 0.263496 | | 5 1 | 1 3 | 29 | | 0.784327 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.059561 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.063285 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.063641 | | 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.052238 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.063641 | | 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.052238 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.051900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048097 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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 0.5368931058 14.6096045818 2 0.5785009557 15.7418117724 3 0.6731662231 18.3177847352 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.529867526087671 @@ 5 2 -108.488259676156801 @@ 5 3 -108.393594408746537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4112 % Double Excitation Contribution (+/-): 0.1460 % / 0.4427 % ||T1||/||T2|| : 12.9939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.662291 | | 6 2 | 2 1 | 44 | | -0.220228 | | 7 3 | 1 1 | 51 | | 0.662291 | | 7 3 | 2 1 | 52 | | -0.220228 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004160 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004160 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009034 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003669 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003767 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004802 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006395 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003435 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003950 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003677 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.003526 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004507 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006770 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003192 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004714 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003192 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012061 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003846 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003352 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008040 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003502 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003405 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003950 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003677 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003767 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004802 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003352 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008040 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.003526 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004507 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006770 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003192 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004714 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003192 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003502 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005442 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009034 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.005201 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004379 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003729 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003281 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008723 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003669 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003607 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012061 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003846 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003405 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006395 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003435 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004185 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004647 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004185 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004647 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003241 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009446 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004069 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009446 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004069 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003998 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003998 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008622 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003763 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003145 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003158 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005201 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005430 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004031 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003945 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003089 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003515 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003295 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003680 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008622 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003145 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003893 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003659 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004330 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006168 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004403 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003443 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004870 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007639 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003655 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009658 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004086 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007062 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003659 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005347 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009658 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004086 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003084 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003241 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009446 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004069 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009446 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004069 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003998 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003998 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003763 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003158 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005201 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005430 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004031 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003945 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003089 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003515 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003295 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008622 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003680 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008622 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003145 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003145 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009658 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004086 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003893 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007062 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009658 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003659 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003659 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004330 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006168 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004403 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003443 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004870 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007639 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003655 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004086 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005347 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003084 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003950 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003950 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005442 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008723 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.005201 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004379 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003729 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003281 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.003069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3763 % Double Excitation Contribution (+/-): 0.1171 % / 0.5066 % ||T1||/||T2|| : 12.6227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.674921 | | 7 3 | 1 1 | 51 | | -0.674921 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.006419 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.011227 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004464 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006144 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005658 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.007368 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.005394 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004401 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005340 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003965 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003235 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003272 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003927 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003881 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004935 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.008110 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005089 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003438 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012441 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003892 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004091 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006739 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003283 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003436 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004229 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003259 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003272 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003927 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003881 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.006144 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005658 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.004091 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006739 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003235 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004935 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.008110 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005089 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003438 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003283 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006992 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.006419 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.007368 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003649 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.005394 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004401 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004229 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003259 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.011227 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004001 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004464 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012441 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.003892 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003436 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005340 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003965 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004047 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004047 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003335 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009687 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004302 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.005422 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003897 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003954 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003824 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003387 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005253 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005624 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004264 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004122 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003660 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003283 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004119 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008634 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003290 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003882 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005563 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003304 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003659 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004602 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007494 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003305 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005107 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003180 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004910 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007884 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003747 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009449 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004026 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003637 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005175 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003335 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.005422 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.003897 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009687 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004302 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003954 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.003824 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.003387 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005253 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005624 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004264 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004122 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003660 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.003283 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004119 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008634 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.003290 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003637 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003882 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005563 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003304 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009449 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003659 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.004602 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.007494 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003305 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005107 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003180 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004910 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.007884 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003747 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004026 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005175 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004139 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.005616 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.005835 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.003184 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004796 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.003491 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006344 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004139 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.005616 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.005835 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006992 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.003184 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004001 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003649 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004796 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.003491 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.003159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.1727 % / 0.7503 % ||T1||/||T2|| : 10.3605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.581394 | | 1 5 | 2 2 | 73 | | 0.258242 | | 5 1 | 1 3 | 29 | | 0.737804 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.019777 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.019777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019215 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.5105616875 13.8930902402 2 0.7820802635 21.2814865338 3 0.8841540731 24.0590561830 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.556198944438350 @@ 6 2 -108.284680368369322 @@ 6 3 -108.182606558827260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9261 % Double Excitation Contribution : 5.0739 % ||T1||/||T2|| : 4.3253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.950454 | | 6 1 | 2 3 | 18 | | -0.195282 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.113232 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.072592 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.055161 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.045099 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.050335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5696 % Double Excitation Contribution : 5.4304 % ||T1||/||T2|| : 4.1731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.965745 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.050067 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.050535 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.076372 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.078538 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.052248 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.059587 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.058042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194494 Printed all double excitations greater than 0.046606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4420 % Double Excitation Contribution : 4.5580 % ||T1||/||T2|| : 4.5760 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 | 25 | | 0.969113 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048475 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.057074 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.048708 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.072993 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.047217 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.060357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042699 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.4558861661 12.4052936206 2 0.7714632590 20.9925831434 3 0.8749433321 23.8084191721 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.610874465834229 @@ 6 2 -108.295297372935281 @@ 6 3 -108.191817299780894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9101 % Double Excitation Contribution (+/-): 0.2135 % / 0.8765 % ||T1||/||T2|| : 9.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.961217 | | 6 1 | 2 3 | 18 | | -0.244090 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.021872 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.039402 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024276 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.023226 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.021455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5224 % Double Excitation Contribution (+/-): 0.2065 % / 1.2711 % ||T1||/||T2|| : 8.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.973269 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.024568 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.024994 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.039140 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.038716 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.025062 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.034206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6184 % Double Excitation Contribution (+/-): 0.2750 % / 1.1065 % ||T1||/||T2|| : 8.4487 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 | 25 | | 0.975177 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.029684 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.024637 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.026343 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.028169 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.031516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023508 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.5105616875 13.8930902402 2 0.7820802635 21.2814865338 3 0.8841540731 24.0590561830 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.556198944438350 @@ 7 2 -108.284680368369322 @@ 7 3 -108.182606558827260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9261 % Double Excitation Contribution : 5.0739 % ||T1||/||T2|| : 4.3253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.950454 | | 7 1 | 2 3 | 18 | | -0.195282 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.072592 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.113232 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.045099 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.055161 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.050335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5696 % Double Excitation Contribution : 5.4304 % ||T1||/||T2|| : 4.1731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.965745 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.050535 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.050067 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.078538 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.076372 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.052248 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.059587 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.058042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194494 Printed all double excitations greater than 0.046606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4420 % Double Excitation Contribution : 4.5580 % ||T1||/||T2|| : 4.5760 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 | 28 | | 0.969113 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048475 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.047217 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.060357 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.048708 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.057074 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.072993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042699 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.4558861661 12.4052936206 2 0.7714632590 20.9925831434 3 0.8749433321 23.8084191721 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.610874465834229 @@ 7 2 -108.295297372935281 @@ 7 3 -108.191817299780922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9101 % Double Excitation Contribution (+/-): 0.2135 % / 0.8765 % ||T1||/||T2|| : 9.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.961217 | | 7 1 | 2 3 | 18 | | -0.244090 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.021455 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.039402 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.021872 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024276 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.023226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5224 % Double Excitation Contribution (+/-): 0.2065 % / 1.2711 % ||T1||/||T2|| : 8.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.973269 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.024994 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.024568 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.038716 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.039140 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.025062 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.034206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6184 % Double Excitation Contribution (+/-): 0.2750 % / 1.1065 % ||T1||/||T2|| : 8.4487 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 | 28 | | 0.975177 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.028169 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.031516 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.024637 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.029684 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.026343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023508 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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 0.6141018240 16.7105606772 2 0.6239082449 16.9774069643 3 1.1243086589 30.5939948874 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.452658807883807 @@ 8 2 -108.442852386971381 @@ 8 3 -107.942451973011728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6020 % Double Excitation Contribution : 2.3980 % ||T1||/||T2|| : 6.3797 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 | 18 | | -0.676199 | | 7 2 | 1 1 | 10 | | 0.676199 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010508 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010973 | | 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006205 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011786 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007391 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.010676 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009410 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.017356 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009410 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012708 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.009344 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008111 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010973 | | 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006205 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011786 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.017356 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009410 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007391 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.010676 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009410 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012708 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010508 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009344 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008111 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007832 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007832 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006657 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019145 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008559 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019145 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.008559 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007259 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007259 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.007857 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.008311 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010112 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.011429 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008455 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008206 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006479 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007439 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006299 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017498 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.006345 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.017498 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.006408 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.006408 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010974 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010974 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007429 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.019630 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008278 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007429 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011208 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019630 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008278 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006657 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019145 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.008559 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019145 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008559 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007259 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007259 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017498 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.007857 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.006408 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.008311 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010112 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.011429 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008455 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008206 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006479 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007439 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006299 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.006345 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.017498 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.006408 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010974 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010974 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.019630 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007429 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019630 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008278 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007429 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008278 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011208 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.010973 | | 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | -0.006205 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.014505 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009605 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009410 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006246 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006652 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.006399 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.017229 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.011786 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.010443 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007279 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.009037 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010854 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007695 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006410 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.022458 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.013299 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011447 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.012708 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.012788 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016285 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009410 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006706 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013429 | | 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | -0.006205 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.017229 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.011786 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.010443 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007279 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.014505 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009605 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009410 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.010973 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.022458 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016285 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009410 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006706 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006652 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010854 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007695 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.012788 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.009037 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006410 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.013299 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011447 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.012708 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013429 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006246 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.006399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197587 Printed all double excitations greater than 0.006194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6279 % Double Excitation Contribution : 3.3721 % ||T1||/||T2|| : 5.3530 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 | 18 | | 0.676788 | | 7 2 | 1 1 | 10 | | 0.676788 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060297 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.196599 Printed all double excitations greater than 0.036727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8473 % Double Excitation Contribution : 6.1527 % ||T1||/||T2|| : 3.9055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.662938 | | 7 2 | 2 1 | 11 | | -0.662974 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.053778 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.050160 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.053775 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.050158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.193750 Printed all double excitations greater than 0.049609 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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 0.5785015185 15.7418270870 2 0.6096699734 16.5899638876 3 1.0704680146 29.1289164304 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.488259113356079 @@ 8 2 -108.457090658488170 @@ 8 3 -107.996292617269262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3763 % Double Excitation Contribution (+/-): 0.1171 % / 0.5066 % ||T1||/||T2|| : 12.6229 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 | 18 | | 0.674919 | | 7 2 | 1 1 | 10 | | 0.674919 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004322 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004830 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003927 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005123 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.003799 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006669 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003999 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003927 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006992 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.003799 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006669 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004001 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005123 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004322 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003650 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004830 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003999 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004047 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004047 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003336 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009686 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004302 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005422 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003897 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003953 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003826 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003387 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005255 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005623 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004263 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004122 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003661 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003283 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008636 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004117 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003292 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004605 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007492 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003302 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005105 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003882 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003637 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005562 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003179 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004910 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007883 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003747 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003492 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003305 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003660 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005174 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009449 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004026 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003336 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005422 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003897 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009686 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004302 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003953 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008636 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003826 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003292 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003387 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005255 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005623 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004263 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004122 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003661 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003283 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004117 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003882 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005562 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003305 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003637 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003492 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009449 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004026 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003660 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004605 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007492 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003302 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005105 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003179 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004910 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007883 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003747 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005174 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004140 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005615 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003881 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.007034 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004595 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004797 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003283 | | 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | 0.003254 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004938 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008110 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005839 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005089 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003437 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005339 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003965 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003235 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.011825 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.006142 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005659 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006343 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006153 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003271 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006063 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004088 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006741 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004938 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008110 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005839 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005089 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003437 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006992 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.007034 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004595 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004001 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004797 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003271 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004140 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005615 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003881 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.011825 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006063 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003283 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005339 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003965 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006153 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003650 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003235 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.006142 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005659 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006343 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004088 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006741 | | 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | 0.003254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.003159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9989 % Double Excitation Contribution (+/-): 0.1444 % / 0.8567 % ||T1||/||T2|| : 9.9441 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 | 18 | | 0.680508 | | 7 2 | 1 1 | 10 | | -0.680508 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030784 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6414 % Double Excitation Contribution (+/-): 0.8125 % / 86.5461 % ||T1||/||T2|| : 0.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.314443 | | 8 1 | 1 3 | 7 | | -0.128233 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.615987 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.615992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.071110 Printed all double excitations greater than 0.186932 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.0667606318936009 Iter. 1: Coupled cluster CC3 energy : -109.0786891885867078 Iter. 2: Coupled cluster CC3 energy : -109.0785766219625827 Iter. 3: Coupled cluster CC3 energy : -109.0788409899969196 Iter. 4: Coupled cluster CC3 energy : -109.0788437776909916 Iter. 5: Coupled cluster CC3 energy : -109.0788438925766570 Iter. 6: Coupled cluster CC3 energy : -109.0788442338002966 Iter. 7: Coupled cluster CC3 energy : -109.0788443886598458 Iter. 8: Coupled cluster CC3 energy : -109.0788443898138809 CC3 energy converged to within 0.10D-07 is -109.078844389814 Final 2-norm of the CC vector function: 7.12113824D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6956586573 Total RSTAR energy: -109.0667606319 Total CC3 energy: -109.0788443898 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.823587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7167602968 19.5040398234 2 0.7706590440 20.9706993405 3 0.8207565276 22.3339212141 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.362084092986322 @@ 1 2 -108.308185345836733 @@ 1 3 -108.258087862260268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2900 % Double Excitation Contribution : 6.7100 % ||T1||/||T2|| : 3.7287 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 | | 0.941983 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.064006 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.090522 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056494 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.090522 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.193173 Printed all double excitations greater than 0.051807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5026 % Double Excitation Contribution : 5.4974 % ||T1||/||T2|| : 4.1462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.504561 | | 2 2 | 1 1 | 40 | | -0.242996 | | 3 3 | 1 1 | 47 | | -0.242996 | | 5 5 | 1 2 | 68 | | 0.735691 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.062177 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067555 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.047426 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.052862 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.052862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6723 % Double Excitation Contribution : 8.3277 % ||T1||/||T2|| : 3.3179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.762904 | | 5 5 | 1 2 | 68 | | -0.563916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.060491 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.086734 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.086734 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.089462 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.089462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191491 Printed all double excitations greater than 0.057715 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.820757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716757 19.503947 2 0.770659 20.970698 3 0.820753 22.333826 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.258091350623502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2899 % Double Excitation Contribution : 6.7101 % ||T1||/||T2|| : 3.7287 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 | | 0.941982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.064006 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.090522 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056494 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.090522 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.193173 Printed all double excitations greater than 0.051808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5026 % Double Excitation Contribution : 5.4974 % ||T1||/||T2|| : 4.1462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.504550 | | 2 2 | 1 1 | 40 | | -0.242997 | | 3 3 | 1 1 | 47 | | -0.242997 | | 5 5 | 1 2 | 68 | | 0.735693 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.062178 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067555 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.047426 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.052862 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.052862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6724 % Double Excitation Contribution : 8.3276 % ||T1||/||T2|| : 3.3179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.762913 | | 5 5 | 1 2 | 68 | | -0.563904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.060491 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.086733 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.086733 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.089463 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.089463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191491 Printed all double excitations greater than 0.057715 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= 0.770659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716778 19.504519 2 0.770686 20.971423 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.308158740462815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3179 % Double Excitation Contribution : 6.6821 % ||T1||/||T2|| : 3.7370 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 | | 0.942126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063764 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.090268 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056430 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.090268 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.193202 Printed all double excitations greater than 0.051699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5187 % Double Excitation Contribution : 5.4813 % ||T1||/||T2|| : 4.1526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.504534 | | 2 2 | 1 1 | 40 | | -0.242956 | | 3 3 | 1 1 | 47 | | -0.242956 | | 5 5 | 1 2 | 68 | | 0.735785 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.062045 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067432 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.047332 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.052717 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.052717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046824 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716797 19.505047 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.362047081059174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3458 % Double Excitation Contribution : 6.6542 % ||T1||/||T2|| : 3.7454 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 | | 0.942274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063532 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.090016 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056363 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.090016 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.193231 Printed all double excitations greater than 0.051592 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.820209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6514749016 17.7275338518 2 0.7238434896 19.6967833040 3 0.8176875845 22.2504110268 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.427369488167784 @@ 1 2 -108.355000900191698 @@ 1 3 -108.261156805267660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6571 % Double Excitation Contribution (+/-): 0.3633 % / 0.9796 % ||T1||/||T2|| : 8.5712 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 | | 0.898826 | | 5 5 | 1 2 | 68 | | 0.341947 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.035350 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.035350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4123 % Double Excitation Contribution (+/-): 0.2909 % / 1.2969 % ||T1||/||T2|| : 7.8729 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 | | -0.342842 | | 1 1 | 2 3 | 28 | | 0.632414 | | 5 5 | 1 2 | 68 | | 0.676427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025680 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.029567 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.025503 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.025503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2101 % Double Excitation Contribution (+/-): 0.6177 % / 2.1722 % ||T1||/||T2|| : 5.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.735861 | | 5 5 | 1 2 | 68 | | -0.601761 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.041361 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.048300 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.048300 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.042238 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.042238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033406 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.817688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651472 17.727451 2 0.723839 19.696660 3 0.817677 22.250116 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.261167648276938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6571 % Double Excitation Contribution (+/-): 0.3633 % / 0.9796 % ||T1||/||T2|| : 8.5711 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 | | 0.898838 | | 5 5 | 1 2 | 68 | | 0.341920 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.035351 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.035351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4123 % Double Excitation Contribution (+/-): 0.2909 % / 1.2969 % ||T1||/||T2|| : 7.8729 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 | | -0.342816 | | 1 1 | 2 3 | 28 | | 0.632404 | | 5 5 | 1 2 | 68 | | 0.676450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025679 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.029567 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.025502 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.025502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2102 % Double Excitation Contribution (+/-): 0.6177 % / 2.1721 % ||T1||/||T2|| : 5.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.735876 | | 5 5 | 1 2 | 68 | | -0.601746 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.041362 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.048299 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.048299 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.042239 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.042239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033406 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.723839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651506 17.728380 2 0.723848 19.696910 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.354996247679978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6646 % Double Excitation Contribution (+/-): 0.3610 % / 0.9745 % ||T1||/||T2|| : 8.5955 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 | | 0.898971 | | 5 5 | 1 2 | 68 | | 0.341752 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.035220 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.035220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4226 % Double Excitation Contribution (+/-): 0.2888 % / 1.2886 % ||T1||/||T2|| : 7.8990 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 | | -0.342855 | | 1 1 | 2 3 | 28 | | 0.632365 | | 5 5 | 1 2 | 68 | | 0.676544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025565 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.029399 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.025372 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.025372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025119 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651535 17.729178 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.427309048593671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6704 % Double Excitation Contribution (+/-): 0.3592 % / 0.9704 % ||T1||/||T2|| : 8.6145 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 | | 0.899040 | | 5 5 | 1 2 | 68 | | 0.341676 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.035117 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.035117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023062 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.828222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5874082519 15.9841916297 2 0.7417899189 20.1851304876 3 0.8228556519 22.3910412945 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.491436137946195 @@ 2 2 -108.337054470865553 @@ 2 3 -108.255988737866915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6367 % Double Excitation Contribution : 8.3633 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.938109 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.161624 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.069809 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.103940 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.060706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6177 % Double Excitation Contribution : 6.3823 % ||T1||/||T2|| : 3.8299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.962159 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.090388 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.082487 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052729 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.085736 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193512 Printed all double excitations greater than 0.050527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0886 % Double Excitation Contribution : 4.9114 % ||T1||/||T2|| : 4.4001 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 | | 0.970966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.046392 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.080293 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058540 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054564 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195027 Printed all double excitations greater than 0.044323 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.822856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587411 15.984262 2 0.741788 20.185070 3 0.822865 22.391301 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.255979197626033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6368 % Double Excitation Contribution : 8.3632 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.938109 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.161624 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.069809 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.103939 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.060706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6178 % Double Excitation Contribution : 6.3822 % ||T1||/||T2|| : 3.8300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.962158 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.090386 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.082486 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052729 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.085735 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193513 Printed all double excitations greater than 0.050526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0900 % Double Excitation Contribution : 4.9100 % ||T1||/||T2|| : 4.4008 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 | | 0.970973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.046380 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.080278 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058528 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054554 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044317 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= 0.741788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587482 15.986191 2 0.741810 20.185685 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.337034087371379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6884 % Double Excitation Contribution : 8.3116 % ||T1||/||T2|| : 3.3213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.938397 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.160945 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.069676 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.103442 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.060453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6577 % Double Excitation Contribution : 6.3423 % ||T1||/||T2|| : 3.8428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.962368 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.089953 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.082169 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052640 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.085382 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193554 Printed all double excitations greater than 0.050368 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587609 15.989668 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587609 15.989666 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 -108.491234950165747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7742 % Double Excitation Contribution : 8.2258 % ||T1||/||T2|| : 3.3402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.938879 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.159802 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.069435 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.102642 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.059989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057361 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.813478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4939909204 13.4421767313 2 0.7234023781 19.6847800492 3 0.8089917733 22.0137859665 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.584853469412323 @@ 2 2 -108.355442011700305 @@ 2 3 -108.269852616494234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5168 % Double Excitation Contribution (+/-): 0.2414 % / 1.2418 % ||T1||/||T2|| : 8.1499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.958609 | | 6 5 | 2 2 | 47 | | -0.244042 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.027865 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.027159 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.051186 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.029102 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2733 % Double Excitation Contribution (+/-): 0.3544 % / 1.3723 % ||T1||/||T2|| : 7.5441 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 | | 0.200709 | | 2 1 | 1 3 | 15 | | 0.961596 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026725 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042134 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.041341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4356 % Double Excitation Contribution (+/-): 0.3365 % / 1.2279 % ||T1||/||T2|| : 7.9324 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 | | 0.963221 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.027349 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029472 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.032654 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.025734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025015 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.808992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493987 13.442065 2 0.723394 19.684549 3 0.808990 22.013745 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.269854110287241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5168 % Double Excitation Contribution (+/-): 0.2414 % / 1.2418 % ||T1||/||T2|| : 8.1499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.958609 | | 6 5 | 2 2 | 47 | | -0.244041 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.027865 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.027159 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.051186 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.029103 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2733 % Double Excitation Contribution (+/-): 0.3544 % / 1.3723 % ||T1||/||T2|| : 7.5441 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 | | 0.200685 | | 2 1 | 1 3 | 15 | | 0.961601 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026725 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042134 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.041342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4356 % Double Excitation Contribution (+/-): 0.3365 % / 1.2279 % ||T1||/||T2|| : 7.9324 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 | | 0.963224 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.027349 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029472 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.032654 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.025734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025015 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= 0.723394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494038 13.443460 2 0.723406 19.684873 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.355438578068174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5243 % Double Excitation Contribution (+/-): 0.2403 % / 1.2354 % ||T1||/||T2|| : 8.1709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.958666 | | 6 5 | 2 2 | 47 | | -0.243964 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.027761 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.027044 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.050979 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.029045 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2833 % Double Excitation Contribution (+/-): 0.3522 % / 1.3645 % ||T1||/||T2|| : 7.5665 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 | | 0.200609 | | 2 1 | 1 3 | 15 | | 0.961682 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026591 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.041984 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.041189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198276 Printed all double excitations greater than 0.026205 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494168 13.446987 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494168 13.446990 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 -108.584676595379662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5422 % Double Excitation Contribution (+/-): 0.2378 % / 1.2199 % ||T1||/||T2|| : 8.2218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.958799 | | 6 5 | 2 2 | 47 | | -0.243779 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.027519 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.026778 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.050459 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028891 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024148 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.828222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5874082519 15.9841916297 2 0.7417899189 20.1851304876 3 0.8228556519 22.3910412945 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.491436137946195 @@ 3 2 -108.337054470865567 @@ 3 3 -108.255988737866915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6367 % Double Excitation Contribution : 8.3633 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.938109 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.103940 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.161624 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.069809 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.060706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6177 % Double Excitation Contribution : 6.3823 % ||T1||/||T2|| : 3.8299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.962159 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.090388 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.085736 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053260 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.082487 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193512 Printed all double excitations greater than 0.050527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0886 % Double Excitation Contribution : 4.9114 % ||T1||/||T2|| : 4.4001 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 | | 0.970966 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058540 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.080293 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.046392 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054564 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195027 Printed all double excitations greater than 0.044323 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.822856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587411 15.984262 2 0.741788 20.185070 3 0.822865 22.391301 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.255979197626033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6368 % Double Excitation Contribution : 8.3632 % ||T1||/||T2|| : 3.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.938109 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.103939 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.161624 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.069809 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.060706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6178 % Double Excitation Contribution : 6.3822 % ||T1||/||T2|| : 3.8300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.962158 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.090386 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.085735 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053260 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.082486 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193513 Printed all double excitations greater than 0.050526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0900 % Double Excitation Contribution : 4.9100 % ||T1||/||T2|| : 4.4008 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 | | 0.970973 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058528 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.080278 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.046380 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054554 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044317 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= 0.741788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587482 15.986191 2 0.741810 20.185685 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.337034087371407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6884 % Double Excitation Contribution : 8.3116 % ||T1||/||T2|| : 3.3213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.938397 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.103442 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.160945 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.069676 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.060453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191508 Printed all double excitations greater than 0.057660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6577 % Double Excitation Contribution : 6.3423 % ||T1||/||T2|| : 3.8428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.962368 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.089953 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.085382 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053162 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.082169 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.193554 Printed all double excitations greater than 0.050368 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587609 15.989668 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587609 15.989666 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 -108.491234950165747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7742 % Double Excitation Contribution : 8.2258 % ||T1||/||T2|| : 3.3402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.938879 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.102642 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.159802 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.069435 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.059989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057361 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.813478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4939909204 13.4421767313 2 0.7234023781 19.6847800492 3 0.8089917733 22.0137859665 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.584853469412323 @@ 3 2 -108.355442011700333 @@ 3 3 -108.269852616494234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5168 % Double Excitation Contribution (+/-): 0.2414 % / 1.2418 % ||T1||/||T2|| : 8.1499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.958609 | | 7 5 | 2 2 | 47 | | -0.244042 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.051186 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.029102 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.027865 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032162 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.027159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2733 % Double Excitation Contribution (+/-): 0.3544 % / 1.3723 % ||T1||/||T2|| : 7.5441 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 | | 0.200709 | | 3 1 | 1 3 | 15 | | 0.961596 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026725 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.041341 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4356 % Double Excitation Contribution (+/-): 0.3365 % / 1.2279 % ||T1||/||T2|| : 7.9324 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 | | 0.963221 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029472 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.027349 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.032654 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.025734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025015 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.808992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493987 13.442065 2 0.723394 19.684549 3 0.808990 22.013745 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.269854110287227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5168 % Double Excitation Contribution (+/-): 0.2414 % / 1.2418 % ||T1||/||T2|| : 8.1499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.958609 | | 7 5 | 2 2 | 47 | | -0.244041 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.051186 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.029103 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.027865 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032162 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.027159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2733 % Double Excitation Contribution (+/-): 0.3544 % / 1.3723 % ||T1||/||T2|| : 7.5441 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 | | 0.200685 | | 3 1 | 1 3 | 15 | | 0.961601 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026725 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.041342 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4356 % Double Excitation Contribution (+/-): 0.3365 % / 1.2279 % ||T1||/||T2|| : 7.9324 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 | | 0.963224 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029472 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.027349 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.032654 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.025734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025015 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= 0.723394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494038 13.443460 2 0.723406 19.684873 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.355438578068188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5243 % Double Excitation Contribution (+/-): 0.2403 % / 1.2354 % ||T1||/||T2|| : 8.1709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.958666 | | 7 5 | 2 2 | 47 | | -0.243964 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.050979 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.029045 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.027761 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032024 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.027044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2833 % Double Excitation Contribution (+/-): 0.3522 % / 1.3645 % ||T1||/||T2|| : 7.5665 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 | | 0.200609 | | 3 1 | 1 3 | 15 | | 0.961682 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026591 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.041189 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.041984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198276 Printed all double excitations greater than 0.026205 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494168 13.446987 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494168 13.446990 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 -108.584676595379662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5422 % Double Excitation Contribution (+/-): 0.2378 % / 1.2199 % ||T1||/||T2|| : 8.2218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.958799 | | 7 5 | 2 2 | 47 | | -0.243779 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.050459 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028891 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.027519 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031711 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.026778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024148 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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= 1.066666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8653607882 23.5476648888 2 0.8687435485 23.6397144784 3 0.9650754128 26.2610378498 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.213483601583107 @@ 4 2 -108.210100841304580 @@ 4 3 -108.113768976995928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2242 % Double Excitation Contribution : 4.7758 % ||T1||/||T2|| : 4.4653 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 | | 0.688966 | | 3 2 | 1 1 | 10 | | 0.688966 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048944 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047152 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047152 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195166 Printed all double excitations greater than 0.043707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2190 % Double Excitation Contribution : 4.7810 % ||T1||/||T2|| : 4.4627 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 | | -0.688955 | | 3 2 | 1 1 | 10 | | 0.688955 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011742 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.011742 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | -0.017821 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.015522 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | -0.012560 | | 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009883 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017821 | | 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | -0.009883 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.012560 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023272 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.015943 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.039977 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.019973 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017821 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.012560 | | 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | 0.009883 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.015522 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017821 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.012560 | | 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009883 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.016933 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.016933 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.016933 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.016933 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.037342 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.011519 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.023272 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.039977 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.015943 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.019973 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.037342 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.011519 | | 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.010951 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.033400 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.029104 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | -0.010951 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.014365 | | 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.010951 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043419 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.010208 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.034690 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | -0.015950 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.013389 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.011004 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009385 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | -0.011004 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.043419 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010539 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.010933 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.011004 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.011998 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009385 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.011004 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.033400 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.029104 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | -0.010951 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.014365 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.043419 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.011998 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.043419 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.034690 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.015950 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.013389 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010539 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.010933 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.010208 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010539 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010539 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.012973 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | -0.012447 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.011519 | | 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.009372 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.040312 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.021277 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.012973 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.012447 | | 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.008959 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010846 | | 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.008760 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008959 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.011519 | | 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.009372 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.040312 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.021277 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010846 | | 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008760 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008959 | | 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.008959 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013957 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013957 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.013554 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.022372 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.016180 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.008961 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.011360 | | 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.010695 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.010050 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.025845 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.016180 | | 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.010695 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010050 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.011360 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.013554 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.025845 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.016180 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.022372 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.016180 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.008961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195160 Printed all double excitations greater than 0.008746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7444 % Double Excitation Contribution : 98.2556 % ||T1||/||T2|| : 0.1332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.123086 | | 8 5 | 1 2 | 27 | | 0.044779 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.520263 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.765446 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.200107 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.200107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.026415 Printed all double excitations greater than 0.198248 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.965075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865541 23.552576 2 0.868927 23.644693 3 0.967790 26.334905 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.967790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865538 23.552481 2 0.868923 23.644596 3 0.967720 26.332999 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.111124457435764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2560 % Double Excitation Contribution : 4.7440 % ||T1||/||T2|| : 4.4810 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 | | 0.689080 | | 3 2 | 1 1 | 10 | | 0.689080 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048761 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046972 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046972 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195198 Printed all double excitations greater than 0.043561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2541 % Double Excitation Contribution : 4.7459 % ||T1||/||T2|| : 4.4801 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 | | -0.689081 | | 3 2 | 1 1 | 10 | | 0.689081 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011741 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.011741 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | -0.017799 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.015460 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | -0.012546 | | 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009884 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017799 | | 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | -0.009884 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.012546 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023232 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.015928 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.039647 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.019867 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017799 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.012546 | | 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | 0.009884 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.015460 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017799 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.012546 | | 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009884 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.016905 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.016905 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.016905 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.016905 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.037094 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.011478 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.023232 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.039647 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.015928 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.019867 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.037094 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.011478 | | 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.010926 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.033240 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.028956 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | -0.010926 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.014358 | | 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.010926 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043244 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.010206 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.034540 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | -0.015918 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.013367 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.010992 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009377 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | -0.010992 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.043244 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010522 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.010934 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.010992 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.011987 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009377 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010992 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.033240 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.028956 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | -0.010926 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.014358 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.043244 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.011987 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.043244 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.034540 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.015918 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.013367 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010522 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.010934 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.010206 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010522 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010522 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.012915 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | -0.012416 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.011508 | | 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.009365 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.039962 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.021157 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.012915 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.012416 | | 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.008952 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010838 | | 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.008750 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008952 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.011508 | | 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.009365 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.039962 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.021157 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010838 | | 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008750 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008952 | | 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.008952 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013956 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013956 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.013465 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.022318 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.016167 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.008953 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.011320 | | 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.010664 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.010007 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.025769 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.016167 | | 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.010664 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010007 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.011320 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.013465 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.025769 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.016167 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.022318 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.016167 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.008953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.008714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7849 % Double Excitation Contribution : 98.2151 % ||T1||/||T2|| : 0.1348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.124587 | | 8 5 | 1 2 | 27 | | 0.045133 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.521869 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.763729 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.200338 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.200338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.026720 Printed all double excitations greater than 0.198207 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.868923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865705 23.557039 2 0.869091 23.649174 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.869091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865705 23.557034 2 0.869091 23.649168 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.209753422524258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2841 % Double Excitation Contribution : 4.7159 % ||T1||/||T2|| : 4.4950 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 | | 0.689181 | | 3 2 | 1 1 | 10 | | 0.689181 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048602 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046815 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046815 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2849 % Double Excitation Contribution : 4.7151 % ||T1||/||T2|| : 4.4954 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 | | -0.689192 | | 3 2 | 1 1 | 10 | | 0.689192 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011740 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.011740 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | -0.017780 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.015402 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | -0.012532 | | 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009884 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017780 | | 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | -0.009884 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.012532 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023194 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.015913 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.039368 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.019778 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017780 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.012532 | | 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | 0.009884 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.015402 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017780 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.012532 | | 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009884 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.016880 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.016880 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.016880 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.016880 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.036880 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.011443 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.023194 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.039368 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.015913 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.019778 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.036880 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.011443 | | 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.010904 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.033097 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.028823 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | -0.010904 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.014351 | | 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.010904 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043087 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.010205 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.034403 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | -0.015890 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.013346 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.010982 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009371 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | -0.010982 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.043087 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010507 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.010934 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.010982 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.011977 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009371 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010982 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.033097 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.028823 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | -0.010904 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.014351 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.043087 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.011977 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.043087 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.034403 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.015890 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.013346 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010507 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.010934 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.010205 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010507 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010507 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.012865 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | -0.012390 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.011496 | | 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.009356 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.039661 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.021054 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.012865 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.012390 | | 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.008946 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010828 | | 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.008740 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008946 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.011496 | | 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.009356 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.039661 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.021054 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010828 | | 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008740 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008946 | | 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.008946 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013955 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013955 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.013392 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.022268 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.016153 | | 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.008944 | | 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.011281 | | 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.010641 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.009969 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.025699 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.016153 | | 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.010641 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.009969 | | 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.011281 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.013392 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.025699 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.016153 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.022268 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.016153 | | 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.008944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.008686 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.865705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865709 23.557147 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.213135129680524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2841 % Double Excitation Contribution : 4.7159 % ||T1||/||T2|| : 4.4950 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 | | 0.689181 | | 3 2 | 1 1 | 10 | | 0.689181 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048602 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046815 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046815 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043432 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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= 1.047504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8521224126 23.1874303630 2 0.8701212596 23.6772039051 3 0.9421912408 25.6383278523 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.226721977220990 @@ 4 2 -108.208723130182761 @@ 4 3 -108.136653149025904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6723 % Double Excitation Contribution (+/-): 0.2437 % / 1.0841 % ||T1||/||T2|| : 8.6207 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 | | 0.700818 | | 3 2 | 1 1 | 10 | | 0.700818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005599 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005599 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007286 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006768 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004890 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005175 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009070 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004975 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006352 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005605 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010950 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007774 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.018043 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009314 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005175 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009070 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006352 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004975 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006768 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004890 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007286 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008728 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009547 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008728 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013300 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.019047 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005596 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005250 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005605 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010950 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018043 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007774 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009314 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013300 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.019047 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005250 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005596 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.009042 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017617 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012403 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014746 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005547 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005763 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007398 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019967 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005678 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012189 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017761 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006104 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008378 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006711 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005082 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004850 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005671 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006125 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004792 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018618 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005287 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004939 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005675 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007468 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005912 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005082 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004850 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005671 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006125 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.009042 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.017617 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012403 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014746 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005547 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005763 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.007398 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018618 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005912 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019967 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012189 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017761 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006104 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008378 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006711 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005287 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004939 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005675 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005678 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004792 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007468 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007289 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006285 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005758 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004619 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019115 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010150 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007289 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006285 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005171 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005758 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004619 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019115 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010150 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005171 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006766 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006766 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007723 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007630 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008726 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005280 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004857 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.007028 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005434 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.013999 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008311 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.007028 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005434 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.007630 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007723 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.013999 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008311 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.008726 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005280 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.004609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5175 % Double Excitation Contribution (+/-): 0.2590 % / 1.2235 % ||T1||/||T2|| : 8.1519 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 | | -0.700807 | | 3 2 | 1 1 | 10 | | 0.700807 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008369 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005875 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.005875 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007533 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.007122 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005126 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007533 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.006389 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011960 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008110 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.019513 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009983 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007533 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.007122 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005126 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007533 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005031 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.010742 | | 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | 0.005497 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.005031 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | 0.005497 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.005031 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.006230 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.005031 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.014962 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.020010 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005871 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005198 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.006389 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.011960 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.019513 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.008110 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.009983 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014962 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.020010 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005198 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005871 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | -0.005608 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008894 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017841 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012145 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014693 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005608 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005689 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007330 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | 0.005608 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.022718 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005770 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012008 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017814 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006006 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008349 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006820 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005648 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005468 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004966 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005648 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006232 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004913 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.020416 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005372 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005598 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005648 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008619 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005689 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005468 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004966 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005648 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.006232 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.008894 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.017841 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012145 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014693 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.005608 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005689 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007330 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.020416 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.005689 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.022718 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.012008 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.017814 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.006006 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.008349 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.006820 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005372 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.005598 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005770 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | -0.004913 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.008619 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005372 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005372 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.005018 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007430 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006583 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.005550 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.019519 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.010555 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.007430 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.006583 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.005301 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005550 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019519 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010555 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005301 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.007008 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.007008 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009042 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.008096 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007151 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008306 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005419 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.005651 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.005424 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005574 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.015894 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.010696 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.008096 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005424 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005574 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.007151 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.009042 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.015894 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.010696 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.008306 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005419 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.004870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0481 % Double Excitation Contribution (+/-): 0.8009 % / 99.1510 % ||T1||/||T2|| : 0.0219 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 | | -0.015483 | | 3 2 | 1 1 | 10 | | 0.015483 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.517654 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.766927 | | 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | -0.209579 | | 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | -0.209579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.004386 Printed all double excitations greater than 0.199952 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.942191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852291 23.192016 2 0.870309 23.682309 3 0.945062 25.716449 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.945062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852291 23.192005 2 0.870309 23.682299 3 0.944986 25.714389 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.133857936918133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6825 % Double Excitation Contribution (+/-): 0.2417 % / 1.0757 % ||T1||/||T2|| : 8.6546 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 | | 0.700853 | | 3 2 | 1 1 | 10 | | 0.700853 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005599 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005599 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007277 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006719 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004864 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005169 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009058 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004975 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006342 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005591 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010927 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007763 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017906 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009270 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005169 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009058 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006342 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004975 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006719 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004864 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007277 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008708 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009525 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008708 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013193 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018927 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005571 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005213 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005591 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010927 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017906 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007763 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009270 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013193 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.018927 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005213 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005571 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008993 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017528 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012326 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014671 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005533 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005762 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007394 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019871 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005677 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012116 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017683 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006082 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008361 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006699 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005076 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004836 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005664 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006122 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004786 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018531 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005278 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004938 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005675 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007463 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005906 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005076 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004836 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005664 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006122 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008993 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.017528 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012326 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014671 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005533 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005762 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.007394 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018531 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005906 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019871 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012116 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017683 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006082 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008361 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006699 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005278 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004938 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005675 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005677 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004786 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007463 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007254 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006273 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005749 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004613 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018969 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010100 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007254 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006273 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005166 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005749 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004613 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018969 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010100 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005166 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006764 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006764 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007695 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007578 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008704 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005276 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004853 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006977 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005413 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.013962 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008303 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006977 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005413 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.007578 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007695 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.013962 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008303 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.008704 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005276 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.004591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5297 % Double Excitation Contribution (+/-): 0.2569 % / 1.2134 % ||T1||/||T2|| : 8.1862 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 | | -0.700850 | | 3 2 | 1 1 | 10 | | 0.700850 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008365 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005874 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.005874 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007524 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.007069 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005099 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007524 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.006371 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011937 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008100 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.019359 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009934 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007524 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.007069 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005099 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007524 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005023 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.010679 | | 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | 0.005468 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.005023 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | 0.005468 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.005023 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.006222 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.005023 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.014846 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.019867 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005841 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005157 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.006371 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.011937 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.019359 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.008100 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.009934 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014846 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.019867 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005157 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005841 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | -0.005593 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008843 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017750 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012063 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014613 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005593 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005687 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007326 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | 0.005593 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.022617 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005769 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011931 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017733 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005983 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008333 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006807 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005640 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005464 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004952 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005640 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006229 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004908 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.020326 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005362 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004868 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005598 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005640 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008611 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005683 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005464 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004952 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005640 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.006229 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.008843 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.017750 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012063 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014613 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.005593 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005687 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007326 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.020326 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.005683 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.022617 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.011931 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.017733 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005983 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.008333 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.006807 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005362 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.004868 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.005598 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005769 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | -0.004908 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.008611 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005362 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005362 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007387 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006563 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.005539 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.019338 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.010491 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.007387 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.006563 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.005294 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005539 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019338 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010491 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005294 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.007005 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.007005 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009014 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.008073 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007100 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008292 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005420 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.005645 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.005383 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005552 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.015849 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.010684 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.008073 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005383 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005552 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.007100 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.009014 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.015849 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.010684 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.008292 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005420 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.004850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0433 % Double Excitation Contribution (+/-): 0.8009 % / 99.1558 % ||T1||/||T2|| : 0.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.014690 | | 3 2 | 1 1 | 10 | | 0.014690 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.519440 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.765377 | | 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | -0.209794 | | 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | -0.209794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.004161 Printed all double excitations greater than 0.199957 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.870309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852401 23.195013 2 0.870431 23.685637 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.870431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852401 23.195012 2 0.870431 23.685637 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.208413229390217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6890 % Double Excitation Contribution (+/-): 0.2405 % / 1.0705 % ||T1||/||T2|| : 8.6762 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 | | 0.700875 | | 3 2 | 1 1 | 10 | | 0.700875 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005600 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005600 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007271 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006687 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004847 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005164 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009049 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004975 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006335 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005581 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010911 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007756 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017821 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009243 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005164 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009049 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006335 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004975 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006687 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004847 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007271 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008693 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009507 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008693 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013128 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018853 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005557 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005190 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005581 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010911 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017821 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007756 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009243 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013128 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.018853 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005190 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005557 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008964 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017471 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012276 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014622 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005525 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005760 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007391 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019809 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005676 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012071 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017633 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006067 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008349 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006691 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005072 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004824 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005659 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006120 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004783 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018475 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005272 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004936 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005675 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007458 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005903 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005072 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004824 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005659 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006120 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008964 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.017471 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012276 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014622 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005525 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005760 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.007391 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018475 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005903 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019809 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012071 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017633 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006067 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008349 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006691 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005272 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004936 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005675 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005676 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004783 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007458 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007234 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006265 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005742 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004608 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018880 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010071 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007234 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006265 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005162 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005742 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004608 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018880 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010071 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005162 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006766 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006766 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007678 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007549 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008691 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005274 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004850 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006950 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005401 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.013935 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008297 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006950 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005401 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.007549 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007678 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.013935 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008297 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.008691 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005274 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.004580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5373 % Double Excitation Contribution (+/-): 0.2556 % / 1.2072 % ||T1||/||T2|| : 8.2076 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 | | -0.700877 | | 3 2 | 1 1 | 10 | | 0.700877 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008364 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005876 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.005876 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007518 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.007035 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005082 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007518 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.006360 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011920 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008092 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.019262 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009902 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007518 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.007035 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005082 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007518 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005017 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.010637 | | 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | 0.005449 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.005017 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | 0.005449 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.005017 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.006215 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.005017 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.014775 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.019782 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005825 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005132 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.006360 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.011920 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.019262 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.008092 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.009902 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014775 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.019782 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005132 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005825 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | -0.005584 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008810 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017691 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012010 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014561 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005584 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005686 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007324 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | 0.005584 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.022552 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005769 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011882 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017680 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005968 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008321 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006799 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005634 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005461 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004940 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005634 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006227 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004904 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.020266 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005356 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004867 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005599 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005634 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008606 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005679 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005461 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004940 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005634 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.006227 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.008810 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.017691 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012010 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014561 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.005584 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005686 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007324 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.020266 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.005679 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.022552 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.011882 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.017680 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005968 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.008321 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.006799 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005356 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.004867 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.005599 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005769 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | -0.004904 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.008606 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005356 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005356 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007363 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006552 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.005530 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.019234 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.010454 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.007363 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.006552 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.005290 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005530 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019234 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010454 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005290 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.007005 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.007005 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008995 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.008057 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007071 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008281 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005421 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.005640 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.005360 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005539 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.015818 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.010676 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.008057 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005360 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005539 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.007071 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.008995 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.015818 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.010676 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.008281 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005421 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.004838 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.852401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852431 23.195835 Converged root to diff. -0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.226413118155605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6908 % Double Excitation Contribution (+/-): 0.2402 % / 1.0690 % ||T1||/||T2|| : 8.6823 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 | | 0.700881 | | 3 2 | 1 1 | 10 | | 0.700881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005598 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005598 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007268 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006680 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004844 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005162 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009047 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004975 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006334 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005579 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010910 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007756 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017795 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009233 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005162 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009047 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006334 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004975 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006680 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004844 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007268 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008691 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009505 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008691 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013107 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018826 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005549 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005183 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005579 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010910 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017795 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007756 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009233 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013107 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.018826 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005183 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005549 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008957 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017458 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012265 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014612 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005524 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005759 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007390 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019798 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005675 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012060 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017623 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006064 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008347 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006689 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005072 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004822 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005658 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006118 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004781 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018464 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005271 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004935 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005675 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007455 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005901 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005072 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004822 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005658 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006118 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008957 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.017458 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012265 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014612 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005524 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005759 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.007390 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018464 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005901 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019798 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012060 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017623 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006064 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008347 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006689 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005271 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004935 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005675 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005675 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004781 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007455 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007224 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006262 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005743 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004609 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018850 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010059 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007224 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006262 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005161 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005743 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004609 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018850 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010059 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005161 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006765 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006765 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007673 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007537 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008690 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005274 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004848 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006935 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005396 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.013925 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008295 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006935 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005396 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.007537 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007673 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.013925 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008295 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.008690 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005274 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.004577 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.737662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6200513877 16.8724565408 2 0.6983977265 19.0043688659 3 0.7345919080 19.9892626474 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.458793002105921 @@ 5 2 -108.380446663360630 @@ 5 3 -108.344252481765977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9760 % Double Excitation Contribution : 4.0240 % ||T1||/||T2|| : 4.8837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.674881 | | 7 3 | 1 1 | 51 | | 0.674881 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.072461 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.072461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5029 % Double Excitation Contribution : 5.4971 % ||T1||/||T2|| : 4.1462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.632478 | | 5 1 | 1 3 | 29 | | 0.465295 | | 6 2 | 1 1 | 43 | | 0.393163 | | 7 3 | 1 1 | 51 | | 0.393163 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.073081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6198 % Double Excitation Contribution : 7.3802 % ||T1||/||T2|| : 3.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.454518 | | 1 5 | 2 2 | 73 | | 0.254854 | | 5 1 | 1 3 | 29 | | 0.786722 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.066565 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.071277 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.076020 | | 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.061860 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.076020 | | 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.061860 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.061379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.192478 Printed all double excitations greater than 0.054333 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620057 16.872618 2 0.698400 19.004440 3 0.734591 19.989237 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.344253432400023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9760 % Double Excitation Contribution : 4.0240 % ||T1||/||T2|| : 4.8837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.674881 | | 7 3 | 1 1 | 51 | | 0.674881 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.072461 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.072461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5029 % Double Excitation Contribution : 5.4971 % ||T1||/||T2|| : 4.1463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.632468 | | 5 1 | 1 3 | 29 | | 0.465313 | | 6 2 | 1 1 | 43 | | 0.393161 | | 7 3 | 1 1 | 51 | | 0.393161 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.073080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6198 % Double Excitation Contribution : 7.3802 % ||T1||/||T2|| : 3.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.454538 | | 1 5 | 2 2 | 73 | | 0.254852 | | 5 1 | 1 3 | 29 | | 0.786707 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.066564 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.071275 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.076019 | | 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.061861 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.076019 | | 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.061861 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.061381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.192478 Printed all double excitations greater than 0.054333 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= 0.698400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620136 16.874749 2 0.698447 19.005706 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.380397514383731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9843 % Double Excitation Contribution : 4.0157 % ||T1||/||T2|| : 4.8890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.674912 | | 7 3 | 1 1 | 51 | | 0.674912 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.072293 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.072293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5154 % Double Excitation Contribution : 5.4846 % ||T1||/||T2|| : 4.1513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.632626 | | 5 1 | 1 3 | 29 | | 0.465398 | | 6 2 | 1 1 | 43 | | 0.393065 | | 7 3 | 1 1 | 51 | | 0.393065 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.072949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194438 Printed all double excitations greater than 0.046838 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620299 16.879202 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620299 16.879194 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 -108.458545422093650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0010 % Double Excitation Contribution : 3.9990 % ||T1||/||T2|| : 4.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.674970 | | 7 3 | 1 1 | 51 | | 0.674970 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.071950 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.071950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039995 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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= 0.673166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5364151561 14.5965989095 2 0.5772297502 15.7072205114 3 0.6712610925 18.2659434927 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.542429233683649 @@ 5 2 -108.501614639566569 @@ 5 3 -108.407583297332394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3334 % Double Excitation Contribution (+/-): 0.1641 % / 0.5024 % ||T1||/||T2|| : 12.2076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.663423 | | 6 2 | 2 1 | 44 | | -0.218153 | | 7 3 | 1 1 | 51 | | 0.663423 | | 7 3 | 2 1 | 52 | | -0.218153 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004355 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004355 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010523 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003979 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004489 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005040 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006786 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003606 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003420 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004187 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003885 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.004035 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005568 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.008067 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003434 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005077 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003324 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013654 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004147 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003735 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008750 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003694 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003489 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003420 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004187 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003885 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004489 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005040 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003735 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008750 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004035 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005568 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008067 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003434 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005077 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003324 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003694 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006799 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010523 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.005551 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004487 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003835 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003392 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009002 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003979 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003509 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013654 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004147 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003489 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006786 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003606 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004361 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004749 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004361 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004749 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003270 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010032 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004133 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010032 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004133 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004178 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004178 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009237 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004174 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003362 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003470 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005750 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005815 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004173 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004165 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003584 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003447 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004197 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009237 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003362 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003999 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003728 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005048 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007019 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004845 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003661 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005233 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008162 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003892 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010173 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004265 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007369 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003728 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005550 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010173 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004265 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003270 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010032 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004133 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010032 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004133 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004178 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004178 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004174 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003470 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005750 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005815 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004173 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004165 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003584 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003447 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009237 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004197 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009237 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003362 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003362 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010173 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004265 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003999 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007369 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010173 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003728 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003728 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005048 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007019 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004845 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003661 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005233 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008162 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003892 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004265 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005550 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004187 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004187 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006799 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009002 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.005551 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004487 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003835 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003392 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2960 % Double Excitation Contribution (+/-): 0.1354 % / 0.5686 % ||T1||/||T2|| : 11.8761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.675275 | | 7 3 | 1 1 | 51 | | -0.675275 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008024 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.011559 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004348 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.007051 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005963 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.007767 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.005495 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004475 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005734 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.004146 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003631 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004153 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004049 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.006078 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009557 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003390 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005442 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003635 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014110 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004202 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004535 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007344 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003508 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004337 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003364 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003631 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004153 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004049 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.007051 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005963 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.004535 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.007344 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.006078 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.009557 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003390 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005442 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003635 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008338 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.008024 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.007767 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003807 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.005495 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004475 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004337 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003364 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.011559 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004321 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004348 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014110 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004202 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003508 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005734 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.004146 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004155 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004155 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003357 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010255 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004353 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.005761 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003924 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004099 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004238 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003814 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005662 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005968 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004406 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004327 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003723 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003412 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004598 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009219 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003474 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003995 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005777 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003440 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003725 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005396 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008392 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003623 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005535 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003386 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005224 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008417 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003984 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009965 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004199 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003747 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005381 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003357 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.005761 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.003924 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010255 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004353 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004099 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004238 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.003814 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005662 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005968 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004406 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004327 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003723 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.003412 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004598 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.009219 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.003474 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003747 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003995 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005777 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003440 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009965 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003725 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005396 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008392 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003623 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005535 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003386 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005224 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008417 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003984 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004199 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005381 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004382 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.005963 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.006283 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.003508 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004824 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.003727 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006683 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004382 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.005963 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.006283 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008338 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.003508 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004321 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003807 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004824 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.003727 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8728 % Double Excitation Contribution (+/-): 0.2102 % / 0.9170 % ||T1||/||T2|| : 9.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.574042 | | 1 5 | 2 2 | 73 | | 0.259198 | | 5 1 | 1 3 | 29 | | 0.742037 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.022673 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.022673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021234 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= 0.671261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536416 14.596618 2 0.577231 15.707253 3 0.671260 18.265913 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.407584430710088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3334 % Double Excitation Contribution (+/-): 0.1641 % / 0.5024 % ||T1||/||T2|| : 12.2076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.663422 | | 6 2 | 2 1 | 44 | | -0.218153 | | 7 3 | 1 1 | 51 | | 0.663422 | | 7 3 | 2 1 | 52 | | -0.218153 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004356 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004356 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010523 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003979 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004489 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005040 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006786 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003606 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003420 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004187 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003885 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.004035 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005568 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.008067 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003434 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005077 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003324 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013654 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004147 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003735 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008750 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003694 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003489 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003420 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004187 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003885 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004489 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005040 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003735 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008750 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004035 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005568 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008067 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003434 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005077 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003324 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003694 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006799 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010523 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.005551 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004487 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003835 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003392 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009002 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003979 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003509 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013654 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004147 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003489 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006786 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003606 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004361 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004749 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004361 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004749 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003270 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010032 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004133 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010032 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004133 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004178 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004178 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009237 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004174 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003362 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003470 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005750 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005815 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004173 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004165 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003584 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003447 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004197 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009237 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003362 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003999 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003728 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005048 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007019 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004845 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003661 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005233 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008162 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003892 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010173 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004265 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007369 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003728 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005550 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010173 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004265 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003270 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010032 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004133 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010032 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004133 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004178 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004178 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004174 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003470 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005750 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005815 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004173 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004165 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003584 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003447 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009237 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004197 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009237 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003362 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003362 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010173 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004265 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003999 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007369 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010173 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003728 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003728 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005048 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007019 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004845 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003661 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005233 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008162 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003892 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004265 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005550 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004187 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004187 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006799 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009002 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.005551 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004487 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003835 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003392 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2960 % Double Excitation Contribution (+/-): 0.1354 % / 0.5686 % ||T1||/||T2|| : 11.8761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.675275 | | 7 3 | 1 1 | 51 | | -0.675275 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008024 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.011559 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004348 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.007051 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005963 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.007767 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.005495 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004475 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005734 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.004146 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003631 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004153 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004049 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.006078 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009557 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003390 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005442 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003635 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014110 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004202 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004535 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007344 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003508 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004337 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003364 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003631 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004153 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004049 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.007051 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005963 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.004535 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.007344 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.006078 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.009557 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003390 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005442 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003635 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008338 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.008024 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.007767 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003807 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.005495 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004475 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004337 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003364 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.011559 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004321 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004348 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014110 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004202 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003508 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005734 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.004146 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004155 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004155 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003357 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010255 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004353 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.005761 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003924 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004099 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004238 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003814 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005662 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005968 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004406 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004327 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003723 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003412 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004598 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009219 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003474 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003995 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005777 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003440 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003725 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005396 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008392 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003623 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005535 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003386 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005224 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008417 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003984 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009965 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004199 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003747 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005381 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003357 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.005761 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.003924 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010255 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004353 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004099 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004238 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.003814 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005662 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005968 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004406 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004327 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003723 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.003412 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004598 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.009219 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.003474 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003747 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003995 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005777 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003440 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009965 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003725 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005396 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008392 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003623 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005535 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003386 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005224 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008417 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003984 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004199 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005381 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004382 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.005963 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.006283 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.003508 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004824 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.003727 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006683 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004382 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.005963 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.006283 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008338 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.003508 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004321 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003807 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004824 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.003727 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8728 % Double Excitation Contribution (+/-): 0.2102 % / 0.9170 % ||T1||/||T2|| : 9.3658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.574042 | | 1 5 | 2 2 | 73 | | 0.259199 | | 5 1 | 1 3 | 29 | | 0.742037 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.022673 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.022673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021234 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= 0.577231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536501 14.598942 2 0.577340 15.710232 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= 0.577340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536501 14.598941 2 0.577340 15.710230 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.501504039663175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3352 % Double Excitation Contribution (+/-): 0.1636 % / 0.5012 % ||T1||/||T2|| : 12.2235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.663428 | | 6 2 | 2 1 | 44 | | -0.218140 | | 7 3 | 1 1 | 51 | | 0.663428 | | 7 3 | 2 1 | 52 | | -0.218140 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004347 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004347 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010489 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003974 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004471 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005038 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006771 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003602 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003410 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004182 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003881 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.004015 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005544 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.008038 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003429 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005071 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003322 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013618 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004143 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003726 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008732 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003682 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003489 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003410 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004182 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003881 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004471 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005038 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003726 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008732 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004015 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005544 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008038 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003429 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005071 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003322 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003682 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006770 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010489 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.005532 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004484 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003832 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003388 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008995 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003974 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003511 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013618 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004143 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003489 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006771 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003602 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004353 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004747 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004353 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004747 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003270 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010021 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004133 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010021 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004133 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004175 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004175 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009227 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004163 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003361 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003462 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005740 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005808 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004170 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004159 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003583 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003445 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004191 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009227 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003361 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003997 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003727 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005027 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007008 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004841 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003656 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005225 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008154 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003889 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010164 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004263 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007362 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003727 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005547 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010164 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004263 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003270 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010021 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004133 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010021 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004133 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004175 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004175 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004163 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003462 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005740 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005808 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004170 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004159 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003583 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003445 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009227 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004191 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009227 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003361 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003361 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010164 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004263 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003997 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007362 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010164 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003727 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003727 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005027 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007008 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004841 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003656 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005225 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008154 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003889 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004263 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005547 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004182 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004182 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006770 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008995 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.005532 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004484 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003832 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003388 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2978 % Double Excitation Contribution (+/-): 0.1349 % / 0.5673 % ||T1||/||T2|| : 11.8914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.675288 | | 7 3 | 1 1 | 51 | | -0.675288 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007989 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.011552 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004352 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.007030 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005958 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.007749 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.005494 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004474 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005720 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.004141 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003620 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004147 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004045 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.006051 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009525 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003385 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005436 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003633 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014072 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004198 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004523 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007329 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003508 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004334 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003362 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003620 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004147 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004045 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.007030 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005958 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.004523 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.007329 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.006051 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.009525 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003385 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005436 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003633 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008306 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.007989 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.007749 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003806 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.005494 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004474 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004334 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003362 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.011552 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004316 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004352 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014072 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004198 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003508 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005720 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.004141 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004152 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004152 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003357 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010245 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004352 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.005754 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003924 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004098 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004227 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003805 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005653 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005963 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004404 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004322 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003722 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003410 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004590 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009210 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003473 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003993 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005773 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003436 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003724 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005374 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008375 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003613 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005529 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003381 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005218 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008410 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003981 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009957 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004197 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003744 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005378 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003357 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.005754 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.003924 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010245 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004352 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004098 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004227 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.003805 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005653 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005963 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004404 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004322 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003722 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.003410 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004590 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.009210 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.003473 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003744 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003993 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005773 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003436 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009957 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003724 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005374 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008375 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003613 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005529 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003381 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005218 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008410 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003981 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004197 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005378 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004377 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.005958 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.006276 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.003503 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004824 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.003723 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006678 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004377 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.005958 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.006276 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008306 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.003503 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004316 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003806 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004824 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.003723 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003352 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536543 14.600083 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.542301200805483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3363 % Double Excitation Contribution (+/-): 0.1634 % / 0.5003 % ||T1||/||T2|| : 12.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.663411 | | 6 2 | 2 1 | 44 | | -0.218171 | | 7 3 | 1 1 | 51 | | 0.663411 | | 7 3 | 2 1 | 52 | | -0.218171 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004343 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004343 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010462 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003973 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004455 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005034 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006765 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003600 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003406 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004180 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003881 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.004002 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005521 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.008011 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003427 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005067 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003322 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013590 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004141 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003717 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008721 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003680 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003489 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003406 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004180 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003881 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004455 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005034 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003717 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008721 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004002 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005521 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008011 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003427 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005067 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003322 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003680 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006746 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010462 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.005527 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004483 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003831 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003386 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008992 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003973 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003512 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013590 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004141 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003489 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006765 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003600 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004350 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004747 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004350 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004747 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003270 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010015 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004132 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010015 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004132 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004173 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004173 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009218 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004153 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003358 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003454 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005732 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005803 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004168 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004159 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003259 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003583 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003444 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004183 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009218 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003358 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003997 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003726 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005009 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006993 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004834 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003654 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005220 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008147 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003887 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010158 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004261 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007361 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003726 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005544 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010158 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004261 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003270 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010015 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004132 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010015 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004132 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004173 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004173 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004153 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003454 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005732 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005803 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004168 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004159 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003259 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003583 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003444 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009218 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004183 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009218 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003358 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003358 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010158 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004261 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003997 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007361 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010158 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003726 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003726 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005009 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006993 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004834 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003654 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005220 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008147 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003887 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004261 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005544 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004180 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004180 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006746 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008992 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.005527 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004483 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003831 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003386 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003259 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.884154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5091372848 13.8543302712 2 0.7812559561 21.2590559885 3 0.8781905192 23.8967796270 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.569707105055826 @@ 6 2 -108.297588433686130 @@ 6 3 -108.200653870630447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6739 % Double Excitation Contribution : 6.3261 % ||T1||/||T2|| : 3.8481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.944197 | | 6 1 | 2 3 | 18 | | -0.193939 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.130997 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.085112 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.061096 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.057150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.193571 Printed all double excitations greater than 0.050303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0563 % Double Excitation Contribution : 6.9437 % ||T1||/||T2|| : 3.6608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.957730 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055223 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056270 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.090126 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.093653 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064834 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068895 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.068712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192931 Printed all double excitations greater than 0.052702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2251 % Double Excitation Contribution : 5.7749 % ||T1||/||T2|| : 4.0393 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 | 25 | | 0.962863 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058247 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065695 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057579 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.082733 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057850 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194139 Printed all double excitations greater than 0.048062 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.878191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509137 13.854330 2 0.781255 21.259029 3 0.878197 23.896958 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.200647324437284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6739 % Double Excitation Contribution : 6.3261 % ||T1||/||T2|| : 3.8481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.944197 | | 6 1 | 2 3 | 18 | | -0.193939 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.130997 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.085112 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.061096 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.057150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.193571 Printed all double excitations greater than 0.050303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0563 % Double Excitation Contribution : 6.9437 % ||T1||/||T2|| : 3.6608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.957730 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055223 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056270 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.090126 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.093653 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064833 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068895 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.068712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192931 Printed all double excitations greater than 0.052702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2251 % Double Excitation Contribution : 5.7749 % ||T1||/||T2|| : 4.0393 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 | 25 | | 0.962863 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058247 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065695 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057579 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.082733 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057850 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194139 Printed all double excitations greater than 0.048062 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= 0.781255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509183 13.855563 2 0.781290 21.259980 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.297554464661317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7135 % Double Excitation Contribution : 6.2865 % ||T1||/||T2|| : 3.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.944411 | | 6 1 | 2 3 | 18 | | -0.193907 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.130452 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.084705 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.060970 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.056888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.193612 Printed all double excitations greater than 0.050146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1105 % Double Excitation Contribution : 6.8895 % ||T1||/||T2|| : 3.6763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.958026 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055099 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056126 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.089653 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.093123 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064385 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068528 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.068286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192988 Printed all double excitations greater than 0.052496 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509313 13.859114 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509313 13.859114 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 -108.569531311574877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8068 % Double Excitation Contribution : 6.1932 % ||T1||/||T2|| : 3.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.944908 | | 6 1 | 2 3 | 18 | | -0.193845 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.129157 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.083774 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.060647 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.056295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.193708 Printed all double excitations greater than 0.049772 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.874943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4545556713 12.3690890178 2 0.7710605852 20.9816258325 3 0.8696916056 23.6655124239 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.624288718468065 @@ 6 2 -108.307783804634440 @@ 6 3 -108.209152784222951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6697 % Double Excitation Contribution (+/-): 0.2581 % / 1.0723 % ||T1||/||T2|| : 8.6121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.959928 | | 6 1 | 2 3 | 18 | | -0.244237 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024764 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.046086 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027050 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026338 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.025281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1274 % Double Excitation Contribution (+/-): 0.2550 % / 1.6176 % ||T1||/||T2|| : 7.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.970731 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027719 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.046055 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.045910 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.029995 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.039518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2232 % Double Excitation Contribution (+/-): 0.3539 % / 1.4229 % ||T1||/||T2|| : 7.4351 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 | 25 | | 0.973383 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034414 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.029083 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.030389 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.034826 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.036544 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.026902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026659 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= 0.869692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454551 12.368972 2 0.771051 20.981367 3 0.869688 23.665428 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.209155900092441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6697 % Double Excitation Contribution (+/-): 0.2581 % / 1.0723 % ||T1||/||T2|| : 8.6121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.959928 | | 6 1 | 2 3 | 18 | | -0.244236 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024764 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.046086 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027050 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026338 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.025281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1274 % Double Excitation Contribution (+/-): 0.2550 % / 1.6176 % ||T1||/||T2|| : 7.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.970733 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027720 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.046055 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.045910 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.029995 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.039518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2232 % Double Excitation Contribution (+/-): 0.3539 % / 1.4229 % ||T1||/||T2|| : 7.4351 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 | 25 | | 0.973385 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034414 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.029083 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.030390 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.034826 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.036544 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.026902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026659 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= 0.771051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454614 12.370663 2 0.771079 20.982132 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.307765202213616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6768 % Double Excitation Contribution (+/-): 0.2568 % / 1.0665 % ||T1||/||T2|| : 8.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.959984 | | 6 1 | 2 3 | 18 | | -0.244162 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024672 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045898 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.026996 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026214 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.025164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1412 % Double Excitation Contribution (+/-): 0.2532 % / 1.6056 % ||T1||/||T2|| : 7.2662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.970833 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027658 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.045823 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.045667 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.029836 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.039308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027268 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454802 12.375795 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454802 12.375798 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 -108.624042174367929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6965 % Double Excitation Contribution (+/-): 0.2533 % / 1.0502 % ||T1||/||T2|| : 8.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.960131 | | 6 1 | 2 3 | 18 | | -0.243983 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024416 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045360 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.026827 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025910 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022834 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.884154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5091372848 13.8543302712 2 0.7812559561 21.2590559885 3 0.8781905192 23.8967796270 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.569707105055826 @@ 7 2 -108.297588433686144 @@ 7 3 -108.200653870630418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6739 % Double Excitation Contribution : 6.3261 % ||T1||/||T2|| : 3.8481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.944197 | | 7 1 | 2 3 | 18 | | -0.193939 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.085112 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.130997 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.061096 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.057150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.193571 Printed all double excitations greater than 0.050303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0563 % Double Excitation Contribution : 6.9437 % ||T1||/||T2|| : 3.6608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.957730 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056270 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055223 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.093653 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.090126 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064834 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068895 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.068712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192931 Printed all double excitations greater than 0.052702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2251 % Double Excitation Contribution : 5.7749 % ||T1||/||T2|| : 4.0393 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 | 28 | | 0.962863 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058247 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057850 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069936 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057579 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065695 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.082733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194139 Printed all double excitations greater than 0.048062 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.878191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509137 13.854330 2 0.781255 21.259029 3 0.878197 23.896958 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.200647324437270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6739 % Double Excitation Contribution : 6.3261 % ||T1||/||T2|| : 3.8481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.944197 | | 7 1 | 2 3 | 18 | | -0.193939 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.085112 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.130997 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.061096 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.057150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.193571 Printed all double excitations greater than 0.050303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0563 % Double Excitation Contribution : 6.9437 % ||T1||/||T2|| : 3.6608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.957730 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056270 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055223 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.093653 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.090126 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064833 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068895 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.068712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192931 Printed all double excitations greater than 0.052702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2251 % Double Excitation Contribution : 5.7749 % ||T1||/||T2|| : 4.0393 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 | 28 | | 0.962863 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058247 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057850 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069936 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057579 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065695 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.082733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194139 Printed all double excitations greater than 0.048062 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= 0.781255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509183 13.855563 2 0.781290 21.259980 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.297554464661332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7135 % Double Excitation Contribution : 6.2865 % ||T1||/||T2|| : 3.8610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.944411 | | 7 1 | 2 3 | 18 | | -0.193907 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.084705 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.130452 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.060970 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.056888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.193612 Printed all double excitations greater than 0.050146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1105 % Double Excitation Contribution : 6.8895 % ||T1||/||T2|| : 3.6763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.958026 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056126 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055099 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.093123 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.089653 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064385 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068528 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.068286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192988 Printed all double excitations greater than 0.052496 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509313 13.859114 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509313 13.859114 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 -108.569531311574877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8068 % Double Excitation Contribution : 6.1932 % ||T1||/||T2|| : 3.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.944908 | | 7 1 | 2 3 | 18 | | -0.193845 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.083774 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.129157 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.060647 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.056295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.193708 Printed all double excitations greater than 0.049772 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.874943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4545556713 12.3690890178 2 0.7710605852 20.9816258325 3 0.8696916056 23.6655124239 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.624288718468080 @@ 7 2 -108.307783804634454 @@ 7 3 -108.209152784222937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6697 % Double Excitation Contribution (+/-): 0.2581 % / 1.0723 % ||T1||/||T2|| : 8.6121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.959928 | | 7 1 | 2 3 | 18 | | -0.244237 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.025281 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.046086 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024764 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027050 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1274 % Double Excitation Contribution (+/-): 0.2550 % / 1.6176 % ||T1||/||T2|| : 7.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.970731 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027719 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.045910 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.046055 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.029995 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.039518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2232 % Double Excitation Contribution (+/-): 0.3539 % / 1.4229 % ||T1||/||T2|| : 7.4351 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 | 28 | | 0.973383 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.034826 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.036544 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.026902 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.029083 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034414 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.030389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026659 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= 0.869692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454551 12.368972 2 0.771051 20.981367 3 0.869688 23.665428 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.209155900092426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6697 % Double Excitation Contribution (+/-): 0.2581 % / 1.0723 % ||T1||/||T2|| : 8.6121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.959928 | | 7 1 | 2 3 | 18 | | -0.244236 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.025281 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.046086 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024764 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027050 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1274 % Double Excitation Contribution (+/-): 0.2550 % / 1.6176 % ||T1||/||T2|| : 7.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.970733 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027720 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.045910 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.046055 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.029995 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.039518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2232 % Double Excitation Contribution (+/-): 0.3539 % / 1.4229 % ||T1||/||T2|| : 7.4351 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 | 28 | | 0.973385 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.034826 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.036544 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.026902 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.029083 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034414 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.030390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198215 Printed all double excitations greater than 0.026659 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= 0.771051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454614 12.370663 2 0.771079 20.982132 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.307765202213631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6768 % Double Excitation Contribution (+/-): 0.2568 % / 1.0665 % ||T1||/||T2|| : 8.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.959984 | | 7 1 | 2 3 | 18 | | -0.244162 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.025164 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045898 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024672 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.026996 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1412 % Double Excitation Contribution (+/-): 0.2532 % / 1.6056 % ||T1||/||T2|| : 7.2662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.970833 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027658 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.045667 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.045823 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.029836 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.039308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027268 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454802 12.375795 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454802 12.375798 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 -108.624042174367929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6965 % Double Excitation Contribution (+/-): 0.2533 % / 1.0502 % ||T1||/||T2|| : 8.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.960131 | | 7 1 | 2 3 | 18 | | -0.243983 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024845 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045360 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024416 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.026827 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022834 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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= 1.124309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6107608066 16.6196469692 2 0.6191033527 16.8466591954 3 1.1163313409 30.3769210217 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.468083583199061 @@ 8 2 -108.459741037134194 @@ 8 3 -107.962513048954577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3022 % Double Excitation Contribution : 2.6978 % ||T1||/||T2|| : 6.0055 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 | 18 | | -0.675643 | | 7 2 | 1 1 | 10 | | 0.675643 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010836 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011626 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012687 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007100 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011054 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009445 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018255 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009445 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013324 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.009601 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008203 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011626 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012687 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018255 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009445 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007100 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011054 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009445 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013324 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010836 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009601 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008203 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008051 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008051 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006678 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020261 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008641 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020261 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.008641 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007471 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007471 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.008858 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.009567 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011104 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.012221 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008897 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008643 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006795 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007554 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006629 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018782 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007141 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018782 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.006774 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.006774 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011365 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011365 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007557 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020688 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008610 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007557 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011625 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020688 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008610 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006678 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020261 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.008641 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020261 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008641 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007471 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007471 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018782 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.008858 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.006774 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.009567 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011104 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.012221 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008897 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008643 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006795 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007554 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006629 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007141 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018782 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.006774 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011365 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011365 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020688 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007557 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020688 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008610 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007557 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008610 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011625 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011626 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.018319 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009580 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009445 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006702 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006768 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.006575 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.020964 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012687 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.011283 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007736 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.009722 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011713 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008134 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026603 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015817 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.012223 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013324 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013710 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016781 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009445 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014787 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.020964 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012687 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.011283 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007736 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.018319 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009580 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009445 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011626 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026603 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016781 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009445 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006768 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011713 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008134 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013710 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.009722 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015817 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.012223 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013324 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014787 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006702 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.006575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.006570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8753 % Double Excitation Contribution : 4.1247 % ||T1||/||T2|| : 4.8212 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 | 18 | | 0.674528 | | 7 2 | 1 1 | 10 | | 0.674528 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.074550 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.074549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0230 % Double Excitation Contribution : 8.9770 % ||T1||/||T2|| : 3.1843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.653419 | | 7 2 | 2 1 | 11 | | -0.653449 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.074703 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.064622 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.074699 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.064619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.190812 Printed all double excitations greater than 0.059923 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= 1.116331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610774 16.620008 2 0.619123 16.847195 3 1.116357 30.377630 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.962486989061119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3024 % Double Excitation Contribution : 2.6976 % ||T1||/||T2|| : 6.0059 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 | 18 | | -0.675644 | | 7 2 | 1 1 | 10 | | 0.675644 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010836 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011626 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012687 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007104 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011054 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009445 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018255 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009445 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013324 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.009602 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008203 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011626 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012687 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018255 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009445 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007104 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011054 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009445 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013324 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010836 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009602 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008203 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008050 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008050 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006678 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020260 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008641 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020260 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.008641 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007472 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007472 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.008854 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.009562 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011104 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.012220 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008897 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008642 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006795 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007554 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006629 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018781 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007140 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018781 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.006774 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.006774 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011365 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011365 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007557 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020688 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008610 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007557 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011626 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020688 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008610 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006678 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020260 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.008641 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020260 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008641 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007472 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007472 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018781 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.008854 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.006774 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.009562 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011104 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.012220 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008897 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008642 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006795 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007554 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006629 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007140 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018781 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.006774 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011365 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011365 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020688 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007557 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020688 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008610 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007557 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008610 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011626 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011626 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.018312 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009580 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009445 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006700 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006768 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.006576 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.020958 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012687 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.011282 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007736 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.009719 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011710 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008133 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026598 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015812 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.012222 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013324 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013708 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016781 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009445 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014786 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.020958 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012687 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.011282 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007736 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.018312 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009580 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009445 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011626 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026598 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016781 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009445 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006768 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011710 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008133 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013708 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.009719 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015812 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.012222 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013324 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014786 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006700 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.006576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.006570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8753 % Double Excitation Contribution : 4.1247 % ||T1||/||T2|| : 4.8212 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 | 18 | | 0.674528 | | 7 2 | 1 1 | 10 | | 0.674528 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.074550 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.074549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0311 % Double Excitation Contribution : 8.9689 % ||T1||/||T2|| : 3.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.653449 | | 7 2 | 2 1 | 11 | | -0.653479 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.074655 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.064587 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.074652 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.064584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.190820 Printed all double excitations greater than 0.059896 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= 0.619123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611605 16.642625 2 0.620302 16.879264 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= 0.620302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611604 16.642585 2 0.620299 16.879206 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.458544977100189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3412 % Double Excitation Contribution : 2.6588 % ||T1||/||T2|| : 6.0507 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 | 18 | | -0.675776 | | 7 2 | 1 1 | 10 | | 0.675776 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010820 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011566 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012578 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007102 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011037 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009441 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018182 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009441 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013257 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.009564 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008208 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011566 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012578 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018182 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009441 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007102 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011037 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009441 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013257 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010820 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009564 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008208 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008029 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008029 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006682 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020157 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008639 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020157 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.008639 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007459 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007459 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.008678 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.009362 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010977 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.012142 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008845 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008606 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006771 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007548 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006603 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018631 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007039 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018631 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.006744 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.006744 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011330 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011330 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007546 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020583 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008584 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007546 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011582 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020583 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008584 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006682 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020157 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.008639 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020157 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008639 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007459 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007459 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018631 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.008678 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.006744 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.009362 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010977 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.012142 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008845 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008606 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006771 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007548 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006603 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007039 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018631 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.006744 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011330 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011330 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020583 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007546 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020583 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008584 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007546 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008584 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011582 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011566 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.017787 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009601 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009441 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006612 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006757 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.006551 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.020394 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012578 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.011198 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007718 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.009594 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011568 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008073 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026009 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015412 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.012143 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013257 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013552 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016746 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009441 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006527 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014587 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.020394 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012578 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.011198 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007718 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.017787 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009601 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009441 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011566 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026009 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016746 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009441 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006527 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006757 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011568 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008073 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013552 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.009594 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015412 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.012143 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013257 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014587 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006612 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.006551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.006522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0012 % Double Excitation Contribution : 3.9988 % ||T1||/||T2|| : 4.8998 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 | 18 | | 0.674972 | | 7 2 | 1 1 | 10 | | 0.674972 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.071945 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.071945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039994 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611616 16.642925 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.467228125447704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3416 % Double Excitation Contribution : 2.6584 % ||T1||/||T2|| : 6.0512 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 | 18 | | -0.675775 | | 7 2 | 1 1 | 10 | | 0.675775 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010821 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011565 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012578 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007105 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011035 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009442 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018180 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009442 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013257 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.009563 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008209 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011565 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012578 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018180 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009442 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007105 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011035 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009442 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013257 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010821 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009563 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008209 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008028 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008028 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006682 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020154 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008639 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020154 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.008639 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007460 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007460 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.008678 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.009359 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010976 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.012140 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008844 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008604 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006770 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007548 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006602 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018631 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007036 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018631 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.006745 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.006745 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011329 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011329 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007546 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020582 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008586 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007546 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011583 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020582 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008586 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006682 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020154 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.008639 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020154 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008639 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007460 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007460 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018631 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.008678 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.006745 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.009359 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010976 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.012140 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008844 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008604 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006770 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007548 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006602 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007036 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018631 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.006745 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011329 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011329 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020582 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007546 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020582 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008586 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007546 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008586 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011583 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011565 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.017782 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009600 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009442 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006608 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006757 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.006551 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.020389 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012578 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.011197 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007716 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.009586 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011565 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008070 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026005 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015408 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.012143 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013257 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013544 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016745 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009442 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006528 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014583 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.020389 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012578 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.011197 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007716 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.017782 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009600 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009442 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011565 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026005 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016745 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009442 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006528 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006757 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011565 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008070 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013544 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.009586 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015408 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.012143 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013257 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014583 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006608 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.006551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.006522 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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= 1.070468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5767264903 15.6935261114 2 0.6047594646 16.4563421445 3 0.9725718424 26.4650260743 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.502117899521465 @@ 8 2 -108.474084925262773 @@ 8 3 -108.106272547451709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2865 % Double Excitation Contribution (+/-): 0.1377 % / 0.5758 % ||T1||/||T2|| : 11.7963 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 | 18 | | 0.675266 | | 7 2 | 1 1 | 10 | | 0.675266 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004560 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004983 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004173 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005263 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.004037 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007011 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004024 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004173 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008513 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.004037 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003379 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007011 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004338 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005263 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004560 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003814 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004983 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004024 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004164 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004164 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010304 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004355 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005790 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003925 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004108 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004299 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003886 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005710 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006000 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004422 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004342 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003726 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003421 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009283 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004651 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003489 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005523 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008498 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003672 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005573 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004001 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003756 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005793 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003410 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005256 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008463 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.004001 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003748 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003452 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003731 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005397 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010014 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004212 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005790 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003925 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010304 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004355 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004108 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009283 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004299 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003489 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003886 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005710 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006000 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004422 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004342 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003726 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003421 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004651 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004001 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005793 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003452 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003756 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003748 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010014 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004212 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003731 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005523 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008498 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003672 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005573 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003410 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005256 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008463 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.004001 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005397 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004401 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005991 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004059 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008718 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004662 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004826 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.003418 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006242 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009755 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006329 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003414 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005471 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003642 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005793 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004168 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.013821 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007185 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005989 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006713 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006630 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003672 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006226 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004600 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007422 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.003418 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006242 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009755 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006329 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003414 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005471 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003642 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008513 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008718 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003379 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004662 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004338 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004826 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003672 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004401 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005991 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004059 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013821 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006226 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005793 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004168 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006630 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003814 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007185 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005989 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006713 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004600 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.003379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7595 % Double Excitation Contribution (+/-): 0.1711 % / 1.0694 % ||T1||/||T2|| : 8.9226 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 | 18 | | 0.680086 | | 7 2 | 1 1 | 10 | | -0.680086 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038446 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1378 % Double Excitation Contribution (+/-): 0.8628 % / 93.9994 % ||T1||/||T2|| : 0.2327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.189769 | | 8 1 | 1 3 | 7 | | -0.117504 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.641908 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.641908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.045334 Printed all double excitations greater than 0.194794 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= 0.972572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576858 15.697096 2 0.605020 16.463436 3 0.974958 26.529965 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= 0.974958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576856 15.697052 2 0.605017 16.463352 3 0.974905 26.528526 Converged root to diff. 0.000053 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.103938976142686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2888 % Double Excitation Contribution (+/-): 0.1371 % / 0.5740 % ||T1||/||T2|| : 11.8159 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 | 18 | | 0.675279 | | 7 2 | 1 1 | 10 | | 0.675279 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004554 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004982 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004167 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005260 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.004033 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007003 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004025 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004167 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008471 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.004033 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007003 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004332 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005260 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004554 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003813 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004982 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004025 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004161 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004161 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010291 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004354 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005781 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003925 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004107 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004283 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003873 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005697 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005992 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004419 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004335 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003725 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003418 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009269 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004642 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003486 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005494 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008478 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003658 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005567 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003999 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003753 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005788 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003404 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005248 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008454 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003997 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003743 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003448 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003729 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005393 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010002 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004210 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005781 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003925 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010291 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004354 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004107 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009269 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004283 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003486 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003873 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005697 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005992 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004419 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004335 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003725 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003418 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004642 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003999 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005788 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003448 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003753 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003743 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010002 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004210 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003729 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005494 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008478 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003658 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005567 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003404 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005248 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008454 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003997 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005393 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004396 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005984 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004054 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008674 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004660 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004826 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.003398 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006207 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009713 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006320 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003407 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005464 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003640 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005774 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004161 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.013770 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007157 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005983 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006706 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006608 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003658 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006223 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004583 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007403 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.003398 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006207 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009713 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006320 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003407 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005464 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003640 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008471 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008674 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004660 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004332 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004826 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003658 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004396 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005984 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004054 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013770 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006223 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005774 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004161 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006608 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003813 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007157 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005983 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006706 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004583 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7683 % Double Excitation Contribution (+/-): 0.1703 % / 1.0614 % ||T1||/||T2|| : 8.9547 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 | 18 | | 0.680114 | | 7 2 | 1 1 | 10 | | -0.680114 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038131 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2302 % Double Excitation Contribution (+/-): 0.8591 % / 93.9106 % ||T1||/||T2|| : 0.2349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.191905 | | 8 1 | 1 3 | 7 | | -0.117881 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.641417 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.641417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.045739 Printed all double excitations greater than 0.194700 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= 0.605017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577309 15.709372 2 0.605870 16.486559 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= 0.605870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577308 15.709358 2 0.605869 16.486534 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.472975390525988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2974 % Double Excitation Contribution (+/-): 0.1351 % / 0.5675 % ||T1||/||T2|| : 11.8883 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 | 18 | | 0.675281 | | 7 2 | 1 1 | 10 | | 0.675281 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004536 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004975 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004150 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005256 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.004014 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006983 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004027 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004150 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008311 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.004014 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006983 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004318 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005256 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004536 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003806 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004975 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004027 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004153 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004153 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003357 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010248 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004352 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005757 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003924 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004097 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004227 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003807 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005654 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005964 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004404 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004325 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003722 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003411 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009209 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004587 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003471 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005376 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008372 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003618 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005527 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003994 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003745 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005774 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003383 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005220 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008410 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003981 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003724 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003438 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003724 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005378 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009958 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004197 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003357 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005757 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003924 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010248 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004352 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004097 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009209 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004227 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003471 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003807 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005654 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005964 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004404 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004325 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003722 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003411 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004587 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003994 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005774 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003438 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003745 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003724 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009958 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004197 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003724 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005376 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008372 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003618 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005527 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003383 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005220 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008410 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003981 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005378 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004379 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005959 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004048 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008507 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004658 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004824 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006052 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009528 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006275 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003387 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005437 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003635 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005726 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004143 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.013565 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007033 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005959 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006678 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006558 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003626 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006215 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004527 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007332 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006052 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009528 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006275 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003387 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005437 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003635 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008311 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008507 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004658 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004318 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004824 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003626 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004379 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005959 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004048 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013565 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006215 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005726 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004143 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006558 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003806 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007033 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005959 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006678 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004527 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7957 % Double Excitation Contribution (+/-): 0.1677 % / 1.0366 % ||T1||/||T2|| : 9.0574 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 | 18 | | 0.680205 | | 7 2 | 1 1 | 10 | | -0.680205 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037161 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021948 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.577308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577326 15.709834 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.501518594965447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2974 % Double Excitation Contribution (+/-): 0.1351 % / 0.5675 % ||T1||/||T2|| : 11.8883 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 | 18 | | 0.675281 | | 7 2 | 1 1 | 10 | | 0.675281 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004536 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004975 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004150 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005256 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.004014 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006983 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004027 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004150 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008311 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.004014 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006983 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004318 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005256 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004536 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003806 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004975 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004027 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004153 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004153 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003357 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010248 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004352 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005757 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003924 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004097 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004227 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003807 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005654 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005964 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004404 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004325 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003722 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003411 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009209 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004587 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003471 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005376 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008372 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003618 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005527 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003994 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003745 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005774 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003383 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005220 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008410 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003981 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003724 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003438 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003724 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005378 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009958 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004197 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003357 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005757 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003924 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010248 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004352 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004097 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009209 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004227 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003471 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003807 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005654 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005964 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004404 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004325 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003722 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003411 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004587 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003994 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005774 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003438 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003745 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003724 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009958 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004197 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003724 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005376 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008372 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003618 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005527 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003383 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005220 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008410 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003981 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005378 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004379 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005959 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004048 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008507 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004658 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004824 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006052 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009528 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006275 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003387 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005437 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003635 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005726 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004143 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.013565 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007033 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005959 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006678 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006558 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003626 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006215 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004527 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007332 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006052 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009528 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006275 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003387 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005437 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003635 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008311 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008507 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004658 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004318 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004824 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003626 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004379 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005959 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004048 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013565 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006215 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005726 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004143 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006558 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003806 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007033 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005959 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006678 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004527 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003353 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6956586573 Total MP2 energy: -109.0560477660 Total CC2 energy: -109.0582760405 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7190054 | 19.56513 | 157803.437 | 95.72 | | ^1Ag | 2 | 0.7785455 | 21.18530 | 170870.988 | 96.96 | | ^1Ag | 3 | 0.8162188 | 22.21044 | 179139.318 | 94.60 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6551223 | 17.82678 | 143782.722 | 99.09 | | ^3Ag | 2 | 0.7264834 | 19.76862 | 159444.666 | 98.95 | | ^3Ag | 3 | 0.8107410 | 22.06138 | 177937.074 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5955643 | 16.20613 | 130711.254 | 95.83 | | ^1B3u | 2 | 0.7457699 | 20.29343 | 163677.576 | 96.10 | | ^1B3u | 3 | 0.8342695 | 22.70163 | 183100.979 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4971942 | 13.52934 | 109121.517 | 99.07 | | ^3B3u | 2 | 0.7268876 | 19.77962 | 159533.390 | 98.85 | | ^3B3u | 3 | 0.8205896 | 22.32938 | 180098.589 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5955643 | 16.20613 | 130711.254 | 95.83 | | ^1B2u | 2 | 0.7457699 | 20.29343 | 163677.576 | 96.10 | | ^1B2u | 3 | 0.8342695 | 22.70163 | 183100.979 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4971942 | 13.52934 | 109121.517 | 99.07 | | ^3B2u | 2 | 0.7268876 | 19.77962 | 159533.390 | 98.85 | | ^3B2u | 3 | 0.8205896 | 22.32938 | 180098.589 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8792881 | 23.92665 | 192981.427 | 97.34 | | ^1B1g | 2 | 0.8832280 | 24.03386 | 193846.145 | 97.46 | | ^1B1g | 3 | 1.2240163 | 33.30718 | 268640.521 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8650290 | 23.53864 | 189851.909 | 99.25 | | ^3B1g | 2 | 0.8844446 | 24.06696 | 194113.150 | 99.17 | | ^3B1g | 3 | 1.2088708 | 32.89505 | 265316.464 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6319714 | 17.19682 | 138701.690 | 97.85 | | ^1B1u | 2 | 0.7061380 | 19.21499 | 154979.376 | 96.77 | | ^1B1u | 3 | 0.7352436 | 20.00700 | 161367.318 | 95.17 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5444763 | 14.81595 | 119498.730 | 99.52 | | ^3B1u | 2 | 0.5841889 | 15.89659 | 128214.639 | 99.49 | | ^3B1u | 3 | 0.6759488 | 18.39350 | 148353.603 | 99.30 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5131546 | 13.96365 | 112624.421 | 96.27 | | ^1B2g | 2 | 0.7844723 | 21.34658 | 172171.776 | 96.04 | | ^1B2g | 3 | 0.8894832 | 24.20407 | 195218.995 | 96.57 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4577846 | 12.45695 | 100472.116 | 99.10 | | ^3B2g | 2 | 0.7751776 | 21.09366 | 170131.822 | 98.85 | | ^3B2g | 3 | 0.8801492 | 23.95008 | 193170.423 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5131546 | 13.96365 | 112624.421 | 96.27 | | ^1B3g | 2 | 0.7844723 | 21.34658 | 172171.776 | 96.04 | | ^1B3g | 3 | 0.8894832 | 24.20407 | 195218.995 | 96.57 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4577846 | 12.45695 | 100472.116 | 99.10 | | ^3B3g | 2 | 0.7751776 | 21.09366 | 170131.822 | 98.85 | | ^3B3g | 3 | 0.8801492 | 23.95008 | 193170.423 | 98.87 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6191483 | 16.84788 | 135887.340 | 98.16 | | ^1Au | 2 | 0.6319712 | 17.19681 | 138701.651 | 97.85 | | ^1Au | 3 | 1.1352949 | 30.89294 | 249168.419 | 96.47 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5841896 | 15.89661 | 128214.791 | 99.49 | | ^3Au | 2 | 0.6188435 | 16.83959 | 135820.457 | 99.33 | | ^3Au | 3 | 1.1169725 | 30.39437 | 245147.125 | 98.89 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3392706686 2 ^1Ag -108.2797305274 3 ^1Ag -108.2420572417 1 ^3Ag -108.4031537501 2 ^3Ag -108.3317926826 3 ^3Ag -108.2475350707 1 ^1B3u -108.4627117408 2 ^1B3u -108.3125061260 3 ^1B3u -108.2240065887 1 ^3B3u -108.5610818231 2 ^3B3u -108.3313884237 3 ^3B3u -108.2376864824 1 ^1B2u -108.4627117408 2 ^1B2u -108.3125061260 3 ^1B2u -108.2240065887 1 ^3B2u -108.5610818231 2 ^3B2u -108.3313884237 3 ^3B2u -108.2376864824 1 ^1B1g -108.1789879556 2 ^1B1g -108.1750480100 3 ^1B1g -107.8342597535 1 ^3B1g -108.1932470885 2 ^3B1g -108.1738314444 3 ^3B1g -107.8494052692 1 ^1B1u -108.4263046337 2 ^1B1u -108.3521380386 3 ^1B1u -108.3230324349 1 ^3B1u -108.5137997600 2 ^3B1u -108.4740871549 3 ^3B1u -108.3823272838 1 ^1B2g -108.5451214154 2 ^1B2g -108.2738036988 3 ^1B2g -108.1687928423 1 ^3B2g -108.6004913940 2 ^3B2g -108.2830984148 3 ^3B2g -108.1781268229 1 ^1B3g -108.5451214154 2 ^1B3g -108.2738036988 3 ^1B3g -108.1687928423 1 ^3B3g -108.6004913940 2 ^3B3g -108.2830984148 3 ^3B3g -108.1781268229 1 ^1Au -108.4391277590 2 ^1Au -108.4263048125 3 ^1Au -107.9229811775 1 ^3Au -108.4740864629 2 ^3Au -108.4394324989 3 ^3Au -107.9413035446 Total SCF energy: -108.6956586573 Total RSTAR energy: -109.0582760405 Total CCSD energy: -109.0667606319 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7195368 | 19.57959 | 157920.076 | 94.79 | | ^1Ag | 2 | 0.7728514 | 21.03036 | 169621.273 | 95.43 | | ^1Ag | 3 | 0.8235872 | 22.41095 | 180756.495 | 93.83 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6535331 | 17.78354 | 143433.945 | 98.93 | | ^3Ag | 2 | 0.7249729 | 19.72752 | 159113.167 | 98.73 | | ^3Ag | 3 | 0.8202091 | 22.31902 | 180015.088 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5894197 | 16.03892 | 129362.661 | 93.54 | | ^1B3u | 2 | 0.7437303 | 20.23793 | 163229.923 | 94.97 | | ^1B3u | 3 | 0.8282216 | 22.53706 | 181773.632 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4942611 | 13.44953 | 108477.781 | 98.80 | | ^3B3u | 2 | 0.7245813 | 19.71686 | 159027.219 | 98.63 | | ^3B3u | 3 | 0.8134780 | 22.13586 | 178537.772 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5894197 | 16.03892 | 129362.661 | 93.54 | | ^1B2u | 2 | 0.7437303 | 20.23793 | 163229.923 | 94.97 | | ^1B2u | 3 | 0.8282216 | 22.53706 | 181773.632 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4942611 | 13.44953 | 108477.781 | 98.80 | | ^3B2u | 2 | 0.7245813 | 19.71686 | 159027.219 | 98.63 | | ^3B2u | 3 | 0.8134780 | 22.13586 | 178537.772 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8704257 | 23.68549 | 191036.348 | 96.13 | | ^1B1g | 2 | 0.8738273 | 23.77805 | 191782.922 | 96.19 | | ^1B1g | 3 | 1.0666657 | 29.02545 | 234106.065 | 4.87 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8566248 | 23.30995 | 188007.412 | 98.95 | | ^3B1g | 2 | 0.8750466 | 23.81123 | 192050.523 | 98.83 | | ^3B1g | 3 | 1.0475044 | 28.50405 | 229900.646 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6239082 | 16.97741 | 136932.031 | 96.63 | | ^1B1u | 2 | 0.7015347 | 19.08973 | 153969.063 | 95.41 | | ^1B1u | 3 | 0.7376618 | 20.07280 | 161898.055 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5368931 | 14.60960 | 117834.415 | 99.41 | | ^3B1u | 2 | 0.5785010 | 15.74181 | 126966.283 | 99.38 | | ^3B1u | 3 | 0.6731662 | 18.31778 | 147742.907 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5105617 | 13.89309 | 112055.337 | 94.93 | | ^1B2g | 2 | 0.7820803 | 21.28149 | 171646.776 | 94.57 | | ^1B2g | 3 | 0.8841541 | 24.05906 | 194049.387 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4558862 | 12.40529 | 100055.447 | 98.91 | | ^3B2g | 2 | 0.7714633 | 20.99258 | 169316.613 | 98.52 | | ^3B2g | 3 | 0.8749433 | 23.80842 | 192027.864 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5105617 | 13.89309 | 112055.337 | 94.93 | | ^1B3g | 2 | 0.7820803 | 21.28149 | 171646.776 | 94.57 | | ^1B3g | 3 | 0.8841541 | 24.05906 | 194049.387 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4558862 | 12.40529 | 100055.447 | 98.91 | | ^3B3g | 2 | 0.7714633 | 20.99258 | 169316.613 | 98.52 | | ^3B3g | 3 | 0.8749433 | 23.80842 | 192027.864 | 98.62 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6141018 | 16.71056 | 134779.770 | 97.60 | | ^1Au | 2 | 0.6239082 | 16.97741 | 136932.031 | 96.63 | | ^1Au | 3 | 1.1243087 | 30.59399 | 246757.226 | 93.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5785015 | 15.74183 | 126966.406 | 99.38 | | ^3Au | 2 | 0.6096700 | 16.58996 | 133807.091 | 99.00 | | ^3Au | 3 | 1.0704680 | 29.12892 | 234940.571 | 12.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3472238145 2 ^1Ag -108.2939092398 3 ^1Ag -108.2431734348 1 ^3Ag -108.4132274840 2 ^3Ag -108.3417876922 3 ^3Ag -108.2465515309 1 ^1B3u -108.4773409729 2 ^1B3u -108.3230303708 3 ^1B3u -108.2385390183 1 ^3B3u -108.5724994917 2 ^3B3u -108.3421793015 3 ^3B3u -108.2532826804 1 ^1B2u -108.4773409729 2 ^1B2u -108.3230303708 3 ^1B2u -108.2385390183 1 ^3B2u -108.5724994917 2 ^3B2u -108.3421793015 3 ^3B2u -108.2532826804 1 ^1B1g -108.1963349746 2 ^1B1g -108.1929333350 3 ^1B1g -108.0000949047 1 ^3B1g -108.2101358248 2 ^3B1g -108.1917140549 3 ^3B1g -108.0192562038 1 ^1B1u -108.4428523870 2 ^1B1u -108.3652259566 3 ^1B1u -108.3290988095 1 ^3B1u -108.5298675261 2 ^3B1u -108.4882596762 3 ^3B1u -108.3935944087 1 ^1B2g -108.5561989444 2 ^1B2g -108.2846803684 3 ^1B2g -108.1826065588 1 ^3B2g -108.6108744658 2 ^3B2g -108.2952973729 3 ^3B2g -108.1918172998 1 ^1B3g -108.5561989444 2 ^1B3g -108.2846803684 3 ^1B3g -108.1826065588 1 ^3B3g -108.6108744658 2 ^3B3g -108.2952973729 3 ^3B3g -108.1918172998 1 ^1Au -108.4526588079 2 ^1Au -108.4428523870 3 ^1Au -107.9424519730 1 ^3Au -108.4882591134 2 ^3Au -108.4570906585 3 ^3Au -107.9962926173 Total SCF energy: -108.6956586573 Total RSTAR energy: -109.0667606319 Total CC3 energy: -109.0788443898 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7167973 | 19.50505 | 157318.824 | 93.35 | | ^1Ag | 2 | 0.7706856 | 20.97142 | 169145.947 | 94.52 | | ^1Ag | 3 | 0.8207530 | 22.33383 | 180134.469 | 91.67 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6515353 | 17.72918 | 142995.478 | 98.67 | | ^3Ag | 2 | 0.7238481 | 19.69691 | 158866.303 | 98.42 | | ^3Ag | 3 | 0.8176767 | 22.25012 | 179459.300 | 97.21 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5876094 | 15.98967 | 128965.364 | 91.77 | | ^1B3u | 2 | 0.7418103 | 20.18569 | 162808.541 | 93.66 | | ^1B3u | 3 | 0.8228652 | 22.39130 | 180598.033 | 95.09 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4941678 | 13.44699 | 108457.294 | 98.54 | | ^3B3u | 2 | 0.7234058 | 19.68487 | 158769.222 | 98.28 | | ^3B3u | 3 | 0.8089903 | 22.01375 | 177552.842 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5876094 | 15.98967 | 128965.364 | 91.77 | | ^1B2u | 2 | 0.7418103 | 20.18569 | 162808.541 | 93.66 | | ^1B2u | 3 | 0.8228652 | 22.39130 | 180598.033 | 95.09 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4941678 | 13.44699 | 108457.294 | 98.54 | | ^3B2u | 2 | 0.7234058 | 19.68487 | 158769.222 | 98.28 | | ^3B2u | 3 | 0.8089903 | 22.01375 | 177552.842 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8657093 | 23.55715 | 190001.219 | 95.28 | | ^1B1g | 2 | 0.8690910 | 23.64917 | 190743.418 | 95.28 | | ^1B1g | 3 | 0.9677199 | 26.33300 | 212389.973 | 1.78 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8524313 | 23.19583 | 187087.037 | 98.69 | | ^3B1g | 2 | 0.8704312 | 23.68564 | 191037.556 | 98.54 | | ^3B1g | 3 | 0.9449865 | 25.71439 | 207400.551 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6202990 | 16.87919 | 136139.886 | 96.00 | | ^1B1u | 2 | 0.6984469 | 19.00571 | 153291.369 | 94.52 | | ^1B1u | 3 | 0.7345910 | 19.98924 | 161224.078 | 92.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5365432 | 14.60008 | 117757.618 | 99.34 | | ^3B1u | 2 | 0.5773404 | 15.71023 | 126711.559 | 99.30 | | ^3B1u | 3 | 0.6712600 | 18.26591 | 147324.531 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5093131 | 13.85911 | 111781.299 | 93.81 | | ^1B2g | 2 | 0.7812899 | 21.25998 | 171473.317 | 93.11 | | ^1B2g | 3 | 0.8781971 | 23.89696 | 192741.975 | 94.23 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4548022 | 12.37580 | 99817.548 | 98.70 | | ^3B2g | 2 | 0.7710792 | 20.98213 | 169232.319 | 98.14 | | ^3B2g | 3 | 0.8696885 | 23.66543 | 190874.559 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5093131 | 13.85911 | 111781.299 | 93.81 | | ^1B3g | 2 | 0.7812899 | 21.25998 | 171473.317 | 93.11 | | ^1B3g | 3 | 0.8781971 | 23.89696 | 192741.975 | 94.23 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4548022 | 12.37580 | 99817.548 | 98.70 | | ^3B3g | 2 | 0.7710792 | 20.98213 | 169232.319 | 98.14 | | ^3B3g | 3 | 0.8696885 | 23.66543 | 190874.559 | 98.22 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6116163 | 16.64293 | 134234.253 | 97.34 | | ^1Au | 2 | 0.6202994 | 16.87921 | 136139.984 | 96.00 | | ^1Au | 3 | 1.1163574 | 30.37763 | 245012.127 | 91.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5773258 | 15.70983 | 126708.365 | 99.30 | | ^3Au | 2 | 0.6058690 | 16.48653 | 132972.874 | 98.80 | | ^3Au | 3 | 0.9749054 | 26.52853 | 213967.004 | 5.23 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3620470811 2 ^1Ag -108.3081587405 3 ^1Ag -108.2580913506 1 ^3Ag -108.4273090486 2 ^3Ag -108.3549962477 3 ^3Ag -108.2611676483 1 ^1B3u -108.4912349502 2 ^1B3u -108.3370340874 3 ^1B3u -108.2559791976 1 ^3B3u -108.5846765954 2 ^3B3u -108.3554385781 3 ^3B3u -108.2698541103 1 ^1B2u -108.4912349502 2 ^1B2u -108.3370340874 3 ^1B2u -108.2559791976 1 ^3B2u -108.5846765954 2 ^3B2u -108.3554385781 3 ^3B2u -108.2698541103 1 ^1B1g -108.2131351297 2 ^1B1g -108.2097534225 3 ^1B1g -108.1111244574 1 ^3B1g -108.2264131182 2 ^3B1g -108.2084132294 3 ^3B1g -108.1338579369 1 ^1B1u -108.4585454221 2 ^1B1u -108.3803975144 3 ^1B1u -108.3442534324 1 ^3B1u -108.5423012008 2 ^3B1u -108.5015040397 3 ^3B1u -108.4075844307 1 ^1B2g -108.5695313116 2 ^1B2g -108.2975544647 3 ^1B2g -108.2006473244 1 ^3B2g -108.6240421744 2 ^3B2g -108.3077652022 3 ^3B2g -108.2091559001 1 ^1B3g -108.5695313116 2 ^1B3g -108.2975544647 3 ^1B3g -108.2006473244 1 ^3B3g -108.6240421744 2 ^3B3g -108.3077652022 3 ^3B3g -108.2091559001 1 ^1Au -108.4672281254 2 ^1Au -108.4585449771 3 ^1Au -107.9624869891 1 ^3Au -108.5015185950 2 ^3Au -108.4729753905 3 ^3Au -108.1039389761 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6895.679 2089.667 Date and time (Linux) : Wed Oct 9 09:07:29 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 54 minutes 56 seconds Total wall time used in DALTON: 34 minutes 50 seconds Date and time (Linux) : Wed Oct 9 09:07:29 2019 Host name : nazare020.cluster