************************************************************************ *************** 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 08:33:23 2019 Host name : nazare087.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 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.15000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- 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 1.1500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 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: 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.371733 0.000000 1.000000 0.000000 IC 10.371733 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48726.57 MHz ( 1.625344 cm-1) @ Nuclear repulsion energy : 21.304347826087 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 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.687168 -1.319502 -0.499788 Huckel EHT eigenvalues for symmetry : 2 -0.627453 Huckel EHT eigenvalues for symmetry : 3 -0.627453 Huckel EHT eigenvalues for symmetry : 5 -15.684969 -0.827130 -0.259043 Huckel EHT eigenvalues for symmetry : 6 -0.389947 Huckel EHT eigenvalues for symmetry : 7 -0.389947 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:33:23 2019 Host name : nazare087.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 -108.670890545 2.47D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011495 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.919761859 4.48D-01 -2.49D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.004024 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.928662223 9.33D-02 -8.90D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008179 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.929372757 2.00D-02 -7.11D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007479 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.929412434 3.32D-03 -3.97D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007642 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.929413625 3.18D-04 -1.19D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007622 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.929413632 2.44D-05 -7.37D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007625 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.929413632 3.19D-06 -5.27D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007625 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.929413632 4.29D-07 -9.95D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.929413632237 4.29D-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 -15.72215769 -1.38712129 -0.62065111 0.39447118 0.55656753 1.05629844 1.62303189 2.00643070 2.93722438 3.80376570 4.38601419 4.75240057 5.66504862 6.69309652 8.55455611 11.55903841 2 B3u -0.56675445 0.54342612 1.26397839 2.59724486 3.89042781 4.01573183 5.24942846 5.46209595 3 B2u -0.56675445 0.54342612 1.26397839 2.59724486 3.89042781 4.01573183 5.24942846 5.46209595 4 B1g 1.05629844 3.80376570 4.75240057 5 B1u -15.72023330 -0.81550113 0.39509449 0.68494048 0.89957353 1.46750171 1.81198599 2.10140071 4.52827947 4.60411554 4.84886767 5.08617595 6.24399118 9.78476283 11.98707846 15.41964932 6 B2g 0.10536563 0.68680237 1.90533453 2.99746322 4.35958760 4.94417623 5.93510032 6.40892141 7 B3g 0.10536563 0.68680237 1.90533453 2.99746322 4.35958760 4.94417623 5.93510032 6.40892141 8 Au 1.46750171 4.84886767 5.08617595 E(LUMO) : 0.10536563 au (symmetry 7) - E(HOMO) : -0.56675445 au (symmetry 2) ------------------------------------------ gap : 0.67212008 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.168 0.034 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.929413632237 @ Nuclear repulsion: 21.304347826087 @ Electronic energy: -130.233761458324 @ Final gradient norm: 0.000000428633 Date and time (Linux) : Wed Oct 9 08:33:23 2019 Host name : nazare087.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 0.7045 -0.0180 0.0085 0.0312 0.0429 -0.0000 -0.2732 2 N :s -0.0090 0.6084 0.2604 -0.1902 0.1173 -0.0000 -1.4299 3 N :s 0.0033 0.0010 -0.0122 -0.5621 0.0367 -0.0000 0.8048 4 N :s 0.0002 -0.1130 0.1770 2.2184 0.0722 0.0000 -1.3580 5 N :pz -0.0048 -0.2871 0.6891 -0.1423 -0.0268 0.0000 0.2272 6 N :pz 0.0035 0.0394 -0.0447 -0.0643 -0.9245 -0.0000 -0.7626 7 N :pz 0.0015 0.0738 -0.0728 -0.0284 1.2359 -0.0000 0.6802 8 N :dxx 0.0006 -0.0025 0.0019 -0.0606 -0.0070 0.0048 0.1050 9 N :dyy 0.0006 -0.0025 0.0019 -0.0606 -0.0070 -0.0048 0.1050 10 N :dzz 0.0010 0.0112 -0.0119 -0.0703 0.0276 0.0000 0.1119 11 N :dxx 0.0014 -0.0046 -0.0048 -0.4149 0.0402 -0.3129 0.8642 12 N :dyy 0.0014 -0.0046 -0.0048 -0.4149 0.0402 0.3129 0.8642 13 N :dzz 0.0012 0.0112 -0.0202 -0.4405 0.0102 0.0000 0.2456 14 N :fxxz -0.0002 0.0002 -0.0004 -0.0046 0.0613 0.0042 0.0377 15 N :fyyz -0.0002 0.0002 -0.0004 -0.0046 0.0613 -0.0042 0.0377 16 N :fzzz -0.0001 -0.0036 0.0029 0.0066 0.0629 0.0000 0.0459 Orbital 8 9 10 11 12 13 1 N :s 0.5362 -0.1436 -0.0000 0.1523 -0.0000 -0.1703 2 N :s 2.4670 -0.6194 -0.0000 0.7185 -0.0000 -0.6148 3 N :s -0.4468 -0.0719 0.0000 -0.3401 0.0000 0.1963 4 N :s -0.0565 0.4248 0.0000 0.2655 -0.0000 0.1378 5 N :pz 0.8436 2.7204 -0.0000 -0.7980 0.0000 -0.2482 6 N :pz -1.6063 -3.9995 0.0000 0.7639 -0.0000 3.8208 7 N :pz 0.4247 -0.4236 0.0000 -0.0694 0.0000 -0.6016 8 N :dxx -0.0772 0.0148 0.0474 0.1379 -0.4090 0.1200 9 N :dyy -0.0772 0.0148 -0.0474 0.1379 0.4090 0.1200 10 N :dzz -0.0607 0.0039 -0.0000 -0.4758 0.0000 -0.2126 11 N :dxx -0.2402 -0.0775 -0.0715 -0.3593 0.1797 -0.0296 12 N :dyy -0.2402 -0.0775 0.0715 -0.3593 -0.1797 -0.0296 13 N :dzz -0.8651 0.2359 -0.0000 0.1117 0.0000 0.2204 14 N :fxxz 0.0958 0.1994 -0.3158 -0.0841 -0.0352 -0.5071 15 N :fyyz 0.0958 0.1994 0.3158 -0.0841 0.0352 -0.5071 16 N :fzzz 0.0949 0.3383 0.0000 0.0361 -0.0000 -0.6288 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6203 -0.0934 0.1271 -3.1251 -0.1906 0.0000 -0.0001 2 N :px -0.0162 -1.0673 0.3572 4.7720 -0.2276 -0.0000 -0.5687 3 N :px -0.0061 0.8343 -0.1457 0.4279 0.1395 0.0000 0.0855 4 N :dxz -0.0152 0.0086 0.0071 0.0177 -0.4296 -0.0000 0.7420 5 N :dxz -0.0384 0.0662 0.6173 0.0800 0.2700 0.0000 -0.3850 6 N :fxxx 0.0004 0.0748 -0.0214 -0.3323 -0.0233 -0.1405 0.0019 7 N :fxyy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 0.4215 0.0019 8 N :fxzz 0.0059 0.0727 -0.0090 -0.3579 0.3508 0.0000 0.3313 Orbital 8 1 N :px -0.8666 2 N :px 4.7352 3 N :px -0.2091 4 N :dxz 0.0237 5 N :dxz 0.0172 6 N :fxxx -0.7085 7 N :fxyy -0.7085 8 N :fxzz -0.5690 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6203 -0.0934 0.1271 -3.1251 -0.1906 0.0000 -0.0001 2 N :py -0.0162 -1.0673 0.3572 4.7720 -0.2276 -0.0000 -0.5687 3 N :py -0.0061 0.8343 -0.1457 0.4279 0.1395 0.0000 0.0855 4 N :dyz -0.0152 0.0086 0.0071 0.0177 -0.4296 -0.0000 0.7420 5 N :dyz -0.0384 0.0662 0.6173 0.0800 0.2700 0.0000 -0.3850 6 N :fxxy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 0.4215 0.0019 7 N :fyyy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 -0.1405 0.0019 8 N :fyzz 0.0059 0.0727 -0.0090 -0.3579 0.3508 0.0000 0.3313 Orbital 8 1 N :py -0.8666 2 N :py 4.7352 3 N :py -0.2091 4 N :dyz 0.0237 5 N :dyz 0.0172 6 N :fxxy -0.7085 7 N :fyyy -0.7085 8 N :fyzz -0.5690 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0096 -0.0948 0.8179 2 N :dxy 0.6259 0.1430 -0.3595 3 N :fxyz -0.0083 0.6315 0.0704 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7037 0.0027 -0.0226 0.0428 -0.0393 0.0000 -0.0903 2 N :s -0.0128 0.6742 -0.4220 0.1008 -0.5609 0.0000 -0.6909 3 N :s 0.0036 0.0099 -0.1581 0.7944 -0.6399 0.0000 1.0994 4 N :s -0.0023 0.0176 -2.8800 -8.4340 10.1530 -0.0000 -1.5549 5 N :pz -0.0047 0.2944 0.1005 0.4973 0.7107 0.0000 -0.7937 6 N :pz 0.0081 -0.0275 0.0856 0.2726 -0.3749 -0.0000 -0.8517 7 N :pz 0.0031 -0.0291 2.4956 2.4652 -4.4055 0.0000 -0.3104 8 N :dxx 0.0008 0.0022 -0.0241 0.0743 -0.0648 -0.0085 0.1238 9 N :dyy 0.0008 0.0022 -0.0241 0.0743 -0.0648 0.0085 0.1238 10 N :dzz 0.0010 -0.0010 -0.0076 0.0757 -0.0357 -0.0000 0.1079 11 N :dxx 0.0016 0.0058 -0.0714 0.6016 -0.6122 0.4240 0.6982 12 N :dyy 0.0016 0.0058 -0.0714 0.6016 -0.6122 -0.4240 0.6982 13 N :dzz 0.0004 0.0014 -0.3061 0.5488 0.0299 0.0000 1.6272 14 N :fxxz -0.0003 0.0012 0.0082 -0.0198 0.0162 0.0021 -0.0156 15 N :fyyz -0.0003 0.0012 0.0082 -0.0198 0.0162 -0.0021 -0.0156 16 N :fzzz -0.0004 0.0010 0.0257 0.0077 -0.0536 0.0000 -0.0547 Orbital 8 9 10 11 12 1 N :s -0.3879 0.0059 0.0358 0.0000 -0.0000 2 N :s -2.0101 0.2341 0.2903 0.0000 -0.0000 3 N :s 0.8957 0.8221 -0.0468 -0.0000 0.0000 4 N :s -7.9750 1.1686 1.9660 0.0000 -0.0000 5 N :pz 0.6747 2.0191 -1.1633 -0.0000 0.0000 6 N :pz 0.0910 -3.2944 1.8552 0.0000 -0.0000 7 N :pz 2.8860 -1.7685 -0.6022 -0.0000 0.0000 8 N :dxx 0.1010 0.1581 0.0992 0.4011 -0.1260 9 N :dyy 0.1010 0.1581 0.0992 -0.4011 0.1260 10 N :dzz 0.1011 -0.0240 -0.0704 0.0000 0.0000 11 N :dxx 1.0945 0.1832 -0.2832 -0.2139 0.1880 12 N :dyy 1.0945 0.1832 -0.2832 0.2139 -0.1880 13 N :dzz 0.0319 1.3937 0.2099 -0.0000 0.0000 14 N :fxxz 0.0330 -0.1205 0.0802 -0.1076 -0.4140 15 N :fyyz 0.0330 -0.1205 0.0802 0.1076 0.4140 16 N :fzzz 0.0617 -0.1433 -0.4577 -0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6891 -0.2567 -0.5719 -3.2078 0.0000 -0.2159 -1.4254 2 N :px -0.1156 -1.0261 0.3049 5.1964 0.0000 -0.2652 6.0472 3 N :px 0.3838 1.5972 -0.7239 0.3313 0.0000 0.6332 -0.2556 4 N :dxz 0.0100 0.0146 -0.0355 0.0010 -0.0000 0.7519 0.3155 5 N :dxz 0.0073 -0.1300 1.4429 -0.5021 -0.0000 -1.1099 -0.4098 6 N :fxxx 0.0093 0.0657 -0.0331 -0.3112 -0.1485 0.0779 -0.7504 7 N :fxyy 0.0093 0.0657 -0.0331 -0.3112 0.4456 0.0779 -0.7504 8 N :fxzz 0.0079 0.0835 -0.0788 -0.3983 -0.0000 0.4055 -0.8146 Orbital 8 1 N :px 1.3990 2 N :px -3.6289 3 N :px -0.3977 4 N :dxz 0.3034 5 N :dxz 1.1243 6 N :fxxx 0.4371 7 N :fxyy 0.4371 8 N :fxzz -0.4725 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6891 -0.2567 -0.5719 -3.2078 0.0000 -0.2159 -1.4254 2 N :py -0.1156 -1.0261 0.3049 5.1964 -0.0000 -0.2652 6.0472 3 N :py 0.3838 1.5972 -0.7239 0.3313 -0.0000 0.6332 -0.2556 4 N :dyz 0.0100 0.0146 -0.0355 0.0010 0.0000 0.7519 0.3155 5 N :dyz 0.0073 -0.1300 1.4429 -0.5021 -0.0000 -1.1099 -0.4098 6 N :fxxy 0.0093 0.0657 -0.0331 -0.3112 0.4456 0.0779 -0.7504 7 N :fyyy 0.0093 0.0657 -0.0331 -0.3112 -0.1485 0.0779 -0.7504 8 N :fyzz 0.0079 0.0835 -0.0788 -0.3983 -0.0000 0.4055 -0.8146 Orbital 8 1 N :py 1.3990 2 N :py -3.6289 3 N :py -0.3977 4 N :dyz 0.3034 5 N :dyz 1.1243 6 N :fxxy 0.4371 7 N :fyyy 0.4371 8 N :fyzz -0.4725 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0170 -0.8022 0.2519 2 N :dxy 0.8481 0.4278 -0.3760 3 N :fxyz 0.0042 0.2151 0.8280 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:33:23 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.3711933358022605 Iter. 1: Coupled cluster CC2 energy : -109.3706744012626615 Iter. 2: Coupled cluster CC2 energy : -109.3808281724398057 Iter. 3: Coupled cluster CC2 energy : -109.3828412438807192 Iter. 4: Coupled cluster CC2 energy : -109.3827555203307753 Iter. 5: Coupled cluster CC2 energy : -109.3827582482172573 Iter. 6: Coupled cluster CC2 energy : -109.3827624302135888 Iter. 7: Coupled cluster CC2 energy : -109.3827624807332910 Iter. 8: Coupled cluster CC2 energy : -109.3827623703992202 Iter. 9: Coupled cluster CC2 energy : -109.3827623313250541 Iter. 10: Coupled cluster CC2 energy : -109.3827623359552348 CC2 energy converged to within 0.10D-07 is -109.382762335955 Final 2-norm of the CC vector function: 2.44705937D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9294136322 Total MP2 energy: -109.3711933358 Total CC2 energy: -109.3827623360 +--------------------------------------------+ ! 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. 47 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6538888647 17.7932211291 2 0.7849300262 21.3590325220 3 0.7941736253 21.6105636476 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.728873471214087 @@ 1 2 -108.597832309712572 @@ 1 3 -108.588588710650569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0468 % Double Excitation Contribution : 5.9532 % ||T1||/||T2|| : 3.9746 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 | | 0.960388 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.109578 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.109578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193955 Printed all double excitations greater than 0.048798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2287 % Double Excitation Contribution : 4.7713 % ||T1||/||T2|| : 4.4675 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 | | 0.565926 | | 2 2 | 1 1 | 40 | | -0.420010 | | 3 3 | 1 1 | 47 | | -0.420010 | | 5 5 | 1 2 | 68 | | 0.521381 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.045497 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.045497 | | 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | 0.046178 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.049972 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.044092 | | 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | 0.046178 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.044092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3578 % Double Excitation Contribution : 9.6422 % ||T1||/||T2|| : 3.0612 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 | | -0.612765 | | 5 5 | 1 2 | 68 | | 0.714530 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.140400 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.140400 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.093631 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.093631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.190113 Printed all double excitations greater than 0.062104 -------------------------- 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. 47 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6154345946 16.7468272091 2 0.7435434831 20.2328473941 3 0.7738228131 21.0567898779 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.767327741379276 @@ 1 2 -108.639218852904932 @@ 1 3 -108.608939522846711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1387 % Double Excitation Contribution (+/-): 0.6580 % / 1.2033 % ||T1||/||T2|| : 7.2612 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 | | 0.969945 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.038417 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.038417 | | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | -0.028232 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.051154 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.051154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6632 % Double Excitation Contribution (+/-): 0.5108 % / 0.8260 % ||T1||/||T2|| : 8.5909 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 | | -0.473445 | | 2 2 | 1 1 | 40 | | -0.409254 | | 3 3 | 1 1 | 47 | | -0.409254 | | 5 5 | 1 2 | 68 | | -0.622484 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.033453 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.033453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6877 % Double Excitation Contribution (+/-): 0.4967 % / 0.8156 % ||T1||/||T2|| : 8.6719 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 | | -0.674248 | | 2 2 | 1 1 | 40 | | 0.495586 | | 3 3 | 1 1 | 47 | | 0.495586 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | 0.026586 | | 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | 0.026586 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.026102 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.030418 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.030418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022911 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4936387283 13.4325930959 2 0.6887874139 18.7428589578 3 0.7561036283 20.5746263328 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.889123607685150 @@ 2 2 -108.693974922084635 @@ 2 3 -108.626658707632743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4653 % Double Excitation Contribution : 9.5347 % ||T1||/||T2|| : 3.0803 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 | | 0.937836 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.177345 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.142640 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.076393 | | 2 5 5 1 | 6 11 2 2 | 54 25 | 7204 | 0.062661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190226 Printed all double excitations greater than 0.061757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7832 % Double Excitation Contribution : 3.2168 % ||T1||/||T2|| : 5.4851 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 | | 0.980693 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.068922 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.048888 | | 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.037989 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | 0.041070 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.044825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.035871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0021 % Double Excitation Contribution : 5.9979 % ||T1||/||T2|| : 3.9589 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 | | -0.963733 | +-----------------------------------------------------------------------------+ | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.066923 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.056093 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.099697 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.099085 | | 2 1 5 5 | 6 3 1 2 | 47 74 | 9892 | -0.051264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048981 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4030948211 10.9687680491 2 0.6628349895 18.0366575662 3 0.7482677033 20.3613999655 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.979667514887268 @@ 2 2 -108.719927346487822 @@ 2 3 -108.634494632689808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0178 % Double Excitation Contribution (+/-): 0.5097 % / 1.4725 % ||T1||/||T2|| : 7.0320 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 | | 0.974435 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.047624 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.047365 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.063469 | | 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | -0.029014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0477 % Double Excitation Contribution (+/-): 0.3002 % / 0.6521 % ||T1||/||T2|| : 10.1984 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 | | 0.970521 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.019566 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023566 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | -0.019690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8717 % Double Excitation Contribution (+/-): 0.6374 % / 1.4909 % ||T1||/||T2|| : 6.7812 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 | | -0.968104 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.035332 | | 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.037181 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.032835 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.048114 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.048946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029178 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4936387283 13.4325930959 2 0.6887874139 18.7428589578 3 0.7561036283 20.5746263328 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.889123607685136 @@ 3 2 -108.693974922084635 @@ 3 3 -108.626658707632714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4653 % Double Excitation Contribution : 9.5347 % ||T1||/||T2|| : 3.0803 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 | | 0.937836 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.076393 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.142640 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.177345 | | 3 5 5 1 | 6 11 2 2 | 54 25 | 7204 | 0.062661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190226 Printed all double excitations greater than 0.061757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7832 % Double Excitation Contribution : 3.2168 % ||T1||/||T2|| : 5.4851 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 | | 0.980693 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.048888 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.068922 | | 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.037989 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | 0.041070 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.044825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.035871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0021 % Double Excitation Contribution : 5.9979 % ||T1||/||T2|| : 3.9589 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 | | -0.963733 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.056093 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.066923 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.099085 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.099697 | | 3 1 5 5 | 6 3 1 2 | 47 74 | 9892 | -0.051264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048981 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4030948211 10.9687680491 2 0.6628349895 18.0366575662 3 0.7482677033 20.3613999655 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.979667514887268 @@ 3 2 -108.719927346487822 @@ 3 3 -108.634494632689766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0178 % Double Excitation Contribution (+/-): 0.5097 % / 1.4725 % ||T1||/||T2|| : 7.0320 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 | | 0.974435 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.063469 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.047624 | | 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | -0.029014 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.047365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0477 % Double Excitation Contribution (+/-): 0.3002 % / 0.6521 % ||T1||/||T2|| : 10.1984 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 | | 0.970521 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023566 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.019566 | | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | -0.019690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8717 % Double Excitation Contribution (+/-): 0.6374 % / 1.4909 % ||T1||/||T2|| : 6.7812 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 | | -0.968104 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.035332 | | 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.037181 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.032835 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.048946 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.048114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029178 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7949614368 21.6320010875 2 0.8001516087 21.7732328496 3 1.2066526871 32.8346898761 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.587800899203714 @@ 4 2 -108.582610727288596 @@ 4 3 -108.176109648876292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2933 % Double Excitation Contribution : 4.7067 % ||T1||/||T2|| : 4.4996 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 | | 0.688893 | | 3 2 | 1 1 | 10 | | 0.688828 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.054153 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.046681 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.045777 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.055709 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.054159 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.045783 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.055715 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.046687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195237 Printed all double excitations greater than 0.043390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7542 % Double Excitation Contribution : 4.2458 % ||T1||/||T2|| : 4.7490 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 | | 0.690601 | | 3 2 | 1 1 | 10 | | -0.690580 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.046061 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.047026 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.046061 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.050216 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.046063 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.046063 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.050217 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.047027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6558 % Double Excitation Contribution : 7.3442 % ||T1||/||T2|| : 3.5519 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 | | -0.962050 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.148089 | | 6 5 3 1 | 3 4 1 2 | 20 18 | 8730 | 0.060391 | | 4 5 5 1 | 3 4 1 2 | 28 18 | 8738 | 0.060391 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | -0.094976 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | -0.094976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.192516 Printed all double excitations greater than 0.054200 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7840905282 21.3361886193 2 0.8004410834 21.7811098577 3 1.2023871047 32.7186174753 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.598671807717224 @@ 4 2 -108.582321252558742 @@ 4 3 -108.180375231248405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8549 % Double Excitation Contribution (+/-): 0.2133 % / 0.9319 % ||T1||/||T2|| : 9.2913 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 | | 0.701560 | | 3 2 | 1 1 | 10 | | 0.701542 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.022627 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.025136 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.022629 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.025137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6653 % Double Excitation Contribution (+/-): 0.2215 % / 1.1132 % ||T1||/||T2|| : 8.5978 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 | | -0.700998 | | 3 2 | 1 1 | 10 | | 0.701033 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.027658 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.028482 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.027661 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.028482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1795 % Double Excitation Contribution (+/-): 0.5422 % / 1.2782 % ||T1||/||T2|| : 7.3438 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 | | 0.986196 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.036358 | | 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.036358 | | 6 5 3 1 | 3 4 1 2 | 20 18 | (-) 8730 | 0.028898 | | 4 5 5 1 | 3 4 1 2 | 28 18 | (-) 8738 | 0.028898 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.047294 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.047293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026985 ******************************************************************************* -------------------------- 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. 43 Start vector guessed from diagonal ... selected element no. 51 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 0.3368105007 9.1650799397 2 0.5161670295 14.0456193573 3 0.6536001519 17.7853648534 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.045951835284015 @@ 5 2 -108.866595306415988 @@ 5 3 -108.729162184042181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6410 % Double Excitation Contribution : 2.3590 % ||T1||/||T2|| : 6.4335 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 | | 0.691517 | | 7 3 | 1 1 | 51 | | -0.691517 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.034604 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.034604 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.032090 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.033763 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.032090 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.033763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.030718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2081 % Double Excitation Contribution : 2.7919 % ||T1||/||T2|| : 5.9006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 30 | | -0.230317 | | 6 2 | 1 1 | 43 | | 0.640207 | | 7 3 | 1 1 | 51 | | 0.640207 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.034792 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.034792 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.035634 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.035634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3243 % Double Excitation Contribution : 5.6757 % ||T1||/||T2|| : 4.0766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.951039 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.060830 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | 0.054287 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.100745 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.100745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194241 Printed all double excitations greater than 0.047647 ******************************************************************************* -------------------------- 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. 43 Start vector guessed from diagonal ... selected element no. 51 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 0.2325338085 6.3275668048 2 0.2750161319 7.4835696302 3 0.6178371184 16.8122032090 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.150228527458495 @@ 5 2 -109.107746204014688 @@ 5 3 -108.764925217517174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4800 % Double Excitation Contribution (+/-): 0.1708 % / 0.3493 % ||T1||/||T2|| : 13.8308 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 | | 0.690184 | | 7 3 | 1 1 | 51 | | 0.690184 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.002967 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004553 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004965 | | 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.003333 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003895 | | 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | 0.003333 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003895 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004553 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004965 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.002967 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003771 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003771 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010651 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.005894 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004002 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003055 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004552 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003128 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012703 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.005762 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003992 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004025 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003789 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004545 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003154 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003128 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004025 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003789 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004545 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003242 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006223 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010651 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009144 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003107 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003055 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004684 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003233 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011291 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005894 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004091 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004002 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012703 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.005762 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003992 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003154 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004552 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003986 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003684 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003986 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003684 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009209 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003446 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009209 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003446 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004961 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004071 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003139 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.002988 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003390 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003015 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004705 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004961 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.002952 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005877 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004779 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003549 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006765 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003658 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.004173 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.005257 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009225 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007937 | | 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | -0.002948 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003549 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003785 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009225 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009209 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003446 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009209 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003446 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004071 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003139 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.002988 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003390 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003015 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004705 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004961 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004961 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009225 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.002952 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005877 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004779 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.007937 | | 7 1 1 3 | 7 11 1 1 | 7 35 | (+) 11596 | 0.002948 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009225 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003549 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003549 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006765 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003658 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004173 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.005257 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003785 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003128 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003128 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006223 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011291 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004091 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009144 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003107 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004684 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003242 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4498 % Double Excitation Contribution (+/-): 0.1335 % / 0.4167 % ||T1||/||T2|| : 13.4445 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 | | -0.693317 | | 7 3 | 1 1 | 51 | | 0.693317 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.004440 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005200 | | 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | -0.003196 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004109 | | 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | 0.003196 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004109 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004440 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005200 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003749 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003749 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.006721 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013331 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004347 | | 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | 0.003178 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.010921 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003520 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005294 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004381 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003292 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012992 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.005923 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004015 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003829 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004041 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004680 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003286 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003211 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003635 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003893 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003292 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003829 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004041 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004680 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003635 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.009990 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.006721 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.010921 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003389 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003520 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005294 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003211 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003893 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007165 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013331 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004328 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004347 | | 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | -0.003178 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012992 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.005923 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004015 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003286 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004381 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003623 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003610 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003623 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003610 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009193 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003461 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.003877 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004247 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003251 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003436 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003039 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004725 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004646 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006075 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004904 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.003287 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003788 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003481 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003942 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003526 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007581 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003570 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004607 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.005694 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008900 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003877 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003738 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.003877 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009193 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003461 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004247 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003251 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003436 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003039 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004725 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004646 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003877 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003526 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006075 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003942 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004904 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.003287 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003788 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.008900 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003481 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007581 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003570 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004607 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.005694 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003738 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004759 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004671 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.003679 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004519 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004775 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004759 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004671 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009990 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007165 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004328 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003389 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.003679 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004519 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2006 % Double Excitation Contribution (+/-): 0.6142 % / 1.1852 % ||T1||/||T2|| : 7.3874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.960936 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.049493 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.049493 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036774 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026828 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2970377469 8.0828082552 2 0.7050662776 19.1858293722 3 0.8830548664 24.0291452477 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.085724589075156 @@ 6 2 -108.677696058392726 @@ 6 3 -108.499707469568591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8864 % Double Excitation Contribution : 5.1136 % ||T1||/||T2|| : 4.3076 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 | | 0.961983 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057002 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.120054 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6602 % Double Excitation Contribution : 3.3398 % ||T1||/||T2|| : 5.3797 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 | | 0.960278 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.047546 | | 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | -0.041710 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.043391 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.040776 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.053000 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.046799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196632 Printed all double excitations greater than 0.036550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9503 % Double Excitation Contribution : 9.0497 % ||T1||/||T2|| : 3.1702 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 | | -0.305425 | | 6 1 | 2 3 | 18 | | 0.888012 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 7 1 1 | 5 28 | 2273 | 0.109512 | | 5 1 1 2 | 9 12 1 1 | 9 33 | 2697 | 0.108419 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | -0.115419 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | -0.103149 | | 6 1 1 1 | 8 12 2 2 | 16 25 | 5788 | -0.061360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190736 Printed all double excitations greater than 0.060166 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2541745915 6.9164424665 2 0.6745900842 18.3565299653 3 0.8542727536 23.2459441196 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.128587744424806 @@ 6 2 -108.708172251757162 @@ 6 3 -108.528489582307373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6768 % Double Excitation Contribution (+/-): 0.4019 % / 0.9213 % ||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 | | 0.979637 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.036316 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.047702 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.036185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 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 : 18.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1163 % Double Excitation Contribution (+/-): 0.2391 % / 0.6447 % ||T1||/||T2|| : 10.5903 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 | | 0.932576 | | 5 2 | 3 1 | 27 | | 0.252002 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.022368 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.021120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4088 % Double Excitation Contribution (+/-): 0.4492 % / 1.1419 % ||T1||/||T2|| : 7.8643 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 | | -0.206427 | | 5 2 | 2 1 | 26 | | 0.627118 | | 5 2 | 3 1 | 27 | | 0.252073 | | 6 1 | 1 2 | 9 | | -0.366901 | | 6 1 | 2 3 | 18 | | -0.571264 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.025265 | | 5 1 1 2 | 5 7 1 1 | 5 28 | (+) 2273 | -0.028507 | | 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | -0.027196 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.033715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025228 ******************************************************************************* -------------------------- 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. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2970377469 8.0828082552 2 0.7050662776 19.1858293722 3 0.8830548664 24.0291452477 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.085724589075156 @@ 7 2 -108.677696058392726 @@ 7 3 -108.499707469568591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8864 % Double Excitation Contribution : 5.1136 % ||T1||/||T2|| : 4.3076 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 | | 0.961983 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057002 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097825 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.120054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6602 % Double Excitation Contribution : 3.3398 % ||T1||/||T2|| : 5.3797 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 | | 0.960278 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | -0.041710 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.047546 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.046799 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.040776 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.043391 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.053000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196632 Printed all double excitations greater than 0.036550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9503 % Double Excitation Contribution : 9.0497 % ||T1||/||T2|| : 3.1702 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 | | -0.305425 | | 7 1 | 2 3 | 18 | | 0.888012 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 4 1 1 | 5 28 | 2273 | 0.108419 | | 5 1 1 3 | 9 9 1 1 | 9 33 | 2697 | 0.109512 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | -0.103149 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | -0.115419 | | 7 1 1 1 | 7 12 3 2 | 23 25 | 7390 | -0.061360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190736 Printed all double excitations greater than 0.060166 ******************************************************************************* -------------------------- 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. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2541745915 6.9164424665 2 0.6745900842 18.3565299653 3 0.8542727536 23.2459441196 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.128587744424806 @@ 7 2 -108.708172251757162 @@ 7 3 -108.528489582307373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6768 % Double Excitation Contribution (+/-): 0.4019 % / 0.9213 % ||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 | | 0.979637 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.036185 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.047702 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.036316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 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 : 18.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1163 % Double Excitation Contribution (+/-): 0.2391 % / 0.6447 % ||T1||/||T2|| : 10.5903 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 | | 0.932576 | | 5 3 | 3 1 | 30 | | 0.252002 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.021120 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.022368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4088 % Double Excitation Contribution (+/-): 0.4492 % / 1.1419 % ||T1||/||T2|| : 7.8643 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 | | -0.206427 | | 5 3 | 2 1 | 29 | | 0.627118 | | 5 3 | 3 1 | 30 | | 0.252073 | | 7 1 | 1 2 | 9 | | -0.366901 | | 7 1 | 2 3 | 18 | | -0.571264 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.033715 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.025265 | | 5 1 1 3 | 9 9 1 1 | 9 33 | (+) 2697 | -0.028507 | | 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | -0.027196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025228 ******************************************************************************* -------------------------- 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 0.3138410838 8.5400503127 2 0.3368103967 9.1650771112 3 0.9388752931 25.5480963259 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.068921252136050 @@ 8 2 -109.045951939231045 @@ 8 3 -108.443887042850875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0300 % Double Excitation Contribution : 1.9700 % ||T1||/||T2|| : 7.0543 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 | | -0.691147 | | 7 2 | 1 1 | 10 | | 0.691154 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007479 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007479 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.008851 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010568 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.008851 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010567 | | 5 3 1 2 | 12 2 3 1 | 40 11 | 880 | 0.006266 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008361 | | 5 3 1 2 | 14 3 1 1 | 14 12 | 938 | -0.005692 | | 5 3 1 2 | 7 3 2 1 | 21 12 | 945 | 0.005692 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011117 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007652 | | 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | 0.006386 | | 6 3 2 2 | 5 2 1 1 | 47 11 | 887 | -0.006266 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008360 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.009456 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021140 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.019154 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.008002 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.007389 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.017440 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023706 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.009198 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.007389 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009691 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.011945 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006779 | | 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | -0.006184 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.009456 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.017443 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023707 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.009198 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.007389 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021139 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.019153 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.008002 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.007389 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009692 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011117 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007652 | | 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | -0.006386 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.011945 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006779 | | 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | 0.006184 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007326 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007357 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007326 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007356 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019401 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007075 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019401 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007074 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008887 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.005829 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006131 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007003 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006250 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009780 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010269 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010269 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007035 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007035 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.005888 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.008024 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.008024 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.006516 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.006516 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007136 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019099 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.005888 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007136 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007702 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019099 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019401 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007075 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019401 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007074 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010269 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008887 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.005829 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006131 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007003 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006250 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009780 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010269 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.005888 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.008024 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.006516 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.005888 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007035 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007035 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.008024 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.006516 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019098 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019098 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007136 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007136 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007701 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.009456 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006975 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.007389 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009747 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.013458 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009163 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.006784 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.009691 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014286 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011528 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.007390 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007926 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006975 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.009456 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.007389 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.006785 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011528 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.007389 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009163 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014286 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.013458 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.009691 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007926 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.005614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6410 % Double Excitation Contribution : 2.3590 % ||T1||/||T2|| : 6.4336 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 | | 0.691519 | | 7 2 | 1 1 | 10 | | 0.691516 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.032083 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.033762 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.032083 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.033762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.030718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8831 % Double Excitation Contribution : 5.1169 % ||T1||/||T2|| : 4.3062 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 | | 0.681090 | | 7 2 | 2 1 | 11 | | 0.681008 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.057734 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.068768 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.068760 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.057742 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.051490 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.051496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194816 Printed all double excitations greater than 0.045241 ******************************************************************************* -------------------------- 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 0.2750160414 7.4835671658 2 0.3119572222 8.4887878299 3 0.9300991381 25.3092849989 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.107746294580267 @@ 8 2 -109.070805113771740 @@ 8 3 -108.452663197904116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4498 % Double Excitation Contribution (+/-): 0.1335 % / 0.4167 % ||T1||/||T2|| : 13.4447 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 | | 0.693321 | | 7 2 | 1 1 | 10 | | 0.693314 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003749 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003748 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004440 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.005200 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004440 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.005200 | | 5 3 1 2 | 12 2 3 1 | 40 11 | (-) 880 | 0.003196 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004109 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005790 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003622 | | 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003179 | | 6 3 2 2 | 5 2 1 1 | 47 11 | (-) 887 | 0.003196 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004109 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003293 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.008953 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.008817 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.004017 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010761 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010436 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004347 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004232 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003184 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003293 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009989 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010760 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.007164 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.010436 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004328 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004347 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.008954 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.008817 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004016 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005790 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003389 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003622 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003179 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004232 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003184 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003623 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003610 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003623 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003610 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009193 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003462 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003877 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004246 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003251 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003436 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003039 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004725 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004647 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003526 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007581 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.006074 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004904 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003877 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.003942 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.003287 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.003569 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.004607 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.005694 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004519 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003788 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003481 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003738 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008900 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003877 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009193 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003462 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004647 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004247 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003251 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003436 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003039 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004725 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.006074 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.003942 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004904 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.003287 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003526 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003788 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003877 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004519 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008900 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003481 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007581 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.003569 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.004606 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005694 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003738 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004759 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004671 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003396 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003680 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004041 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004680 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004919 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004381 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004936 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.004774 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006900 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004012 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003829 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009990 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007165 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003396 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004328 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004759 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004671 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003680 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004937 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004012 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004381 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006900 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003389 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004919 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004774 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003829 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004041 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2714 % Double Excitation Contribution (+/-): 0.1639 % / 0.5647 % ||T1||/||T2|| : 11.6726 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 | | 0.695441 | | 7 2 | 1 1 | 10 | | -0.695410 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003764 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003764 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.004455 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005314 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004455 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.005314 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004204 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007602 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003856 | | 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003685 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004204 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.005000 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004754 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.006962 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.010248 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | -0.004314 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012458 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.011301 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004353 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | -0.004729 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004872 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.004002 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.005000 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004754 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.010322 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.012459 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | 0.008413 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.011301 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.004656 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | -0.004353 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006961 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.010248 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004314 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | 0.004729 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004872 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.007601 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.003772 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003856 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | 0.003685 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004002 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003686 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003700 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003686 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003700 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.004083 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004083 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.015673 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.008934 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.016833 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004474 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004131 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003451 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003521 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004918 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007782 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006187 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.004947 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004068 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | 0.007095 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003613 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004818 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.005808 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004729 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.007095 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004068 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003872 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004083 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.004083 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.015673 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.016833 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004474 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004131 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | 0.003451 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.003521 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | 0.004917 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.006187 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004947 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | -0.007095 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.004068 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004068 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004729 | | 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.007095 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007782 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.003614 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.004819 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005809 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003872 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.005000 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004754 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005178 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004211 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004895 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.005168 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004602 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.005218 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004872 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008768 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.004124 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003983 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010322 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.008413 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005178 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004656 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005000 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004754 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005219 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004124 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004602 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008768 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003772 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005169 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004872 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003983 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004211 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.003414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6470 % Double Excitation Contribution (+/-): 0.2676 % / 1.0854 % ||T1||/||T2|| : 8.5388 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 | | 0.690486 | | 7 2 | 2 1 | 11 | | 0.690415 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.024082 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.029533 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.029528 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.024085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023264 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 : -109.3827623359552348 Iter. 1: Coupled cluster CCSD energy : -109.3356562806476830 Iter. 2: Coupled cluster CCSD energy : -109.3518550084696273 Iter. 3: Coupled cluster CCSD energy : -109.3550144576466039 Iter. 4: Coupled cluster CCSD energy : -109.3563780757467327 Iter. 5: Coupled cluster CCSD energy : -109.3566036944326498 Iter. 6: Coupled cluster CCSD energy : -109.3566432660481951 Iter. 7: Coupled cluster CCSD energy : -109.3566529810683505 Iter. 8: Coupled cluster CCSD energy : -109.3566540204413116 Iter. 9: Coupled cluster CCSD energy : -109.3566539160182032 Iter. 10: Coupled cluster CCSD energy : -109.3566539691657340 Iter. 11: Coupled cluster CCSD energy : -109.3566539608254828 CCSD energy converged to within 0.10D-07 is -109.356653960825 Final 2-norm of the CC vector function: 7.65321807D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9294136322 Total RSTAR energy: -109.3827623360 Total CCSD energy: -109.3566539608 +--------------------------------------------+ ! 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 0.5972026722 16.2507113647 2 0.6613514476 17.9962883381 3 0.7468925259 20.3239794869 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.759451288616674 @@ 1 2 -108.695302513240421 @@ 1 3 -108.609761434886138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8025 % Double Excitation Contribution : 97.1975 % ||T1||/||T2|| : 0.1698 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 | | -0.064588 | | 2 2 | 1 1 | 40 | | 0.093675 | | 3 3 | 1 1 | 47 | | 0.093675 | | 5 5 | 1 2 | 68 | | -0.052541 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.370668 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.370668 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.752427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.033482 Printed all double excitations greater than 0.197178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2576 % Double Excitation Contribution : 7.7424 % ||T1||/||T2|| : 3.4519 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 | | 0.950774 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.095271 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.095271 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.070984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5293 % Double Excitation Contribution : 87.4707 % ||T1||/||T2|| : 0.3785 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 | | -0.197172 | | 1 1 | 2 3 | 28 | | 0.233949 | | 5 5 | 1 2 | 68 | | -0.149987 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | -0.198733 | | 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | -0.198733 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.587386 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.587386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.070793 Printed all double excitations greater than 0.187052 -------------------------- 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 0.6221399704 16.9292897662 2 0.7325098279 19.9326063656 3 0.7570636791 20.6007506431 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.734513990450793 @@ 1 2 -108.624144132886684 @@ 1 3 -108.599590281737576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4042 % Double Excitation Contribution (+/-): 0.3423 % / 1.2535 % ||T1||/||T2|| : 7.8528 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 | | 0.964610 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045820 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0033 % Double Excitation Contribution (+/-): 1.9578 % / 1.0389 % ||T1||/||T2|| : 5.6895 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 | | -0.324383 | | 2 2 | 1 1 | 40 | | -0.571133 | | 3 3 | 1 1 | 47 | | -0.571133 | | 5 5 | 1 2 | 68 | | -0.401054 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.124234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196980 Printed all double excitations greater than 0.034622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4835 % Double Excitation Contribution (+/-): 1.7198 % / 1.7968 % ||T1||/||T2|| : 5.2380 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 | | -0.663843 | | 2 2 | 1 1 | 40 | | 0.307816 | | 3 3 | 1 1 | 47 | | 0.307816 | | 5 5 | 1 2 | 68 | | -0.564082 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.118278 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.049857 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.049857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037505 ******************************************************************************* -------------------------- 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 0.4745040752 12.9119126991 2 0.6723244841 18.2948798506 3 0.7054790429 19.1970612879 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.882149885637716 @@ 2 2 -108.684329476727598 @@ 2 3 -108.651174917944616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4944 % Double Excitation Contribution : 20.5056 % ||T1||/||T2|| : 1.9689 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 | | 0.877955 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.324167 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.156359 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.163535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.178319 Printed all double excitations greater than 0.090566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7675 % Double Excitation Contribution : 5.2325 % ||T1||/||T2|| : 4.2558 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 | | 0.970095 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.066984 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.075647 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.047485 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.049934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194697 Printed all double excitations greater than 0.045749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5397 % Double Excitation Contribution : 79.4603 % ||T1||/||T2|| : 0.5084 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 | | 0.122749 | | 2 1 | 1 3 | 15 | | -0.252549 | | 6 5 | 1 2 | 46 | | 0.348262 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.528657 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.191437 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.626273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.090641 Printed all double excitations greater than 0.178281 ******************************************************************************* -------------------------- 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 0.3961926617 10.7809507390 2 0.6234507958 16.9649591395 3 0.6472844329 17.6135053975 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.960461299115778 @@ 2 2 -108.733203165062250 @@ 2 3 -108.709369527897593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5131 % Double Excitation Contribution (+/-): 0.2251 % / 2.2618 % ||T1||/||T2|| : 6.2619 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 | | 0.970431 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.045704 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.087875 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.049316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0613 % Double Excitation Contribution (+/-): 13.8308 % / 74.1079 % ||T1||/||T2|| : 0.3703 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 | | -0.230037 | | 2 1 | 1 3 | 15 | | 0.241338 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.561546 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.355495 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.599848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.069459 Printed all double excitations greater than 0.187551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6370 % Double Excitation Contribution (+/-): 0.2665 % / 1.0965 % ||T1||/||T2|| : 8.5069 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 | | 0.976889 | +-----------------------------------------------------------------------------+ | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.023617 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.036811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023350 ******************************************************************************* -------------------------- 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 0.4745040752 12.9119126991 2 0.6723244841 18.2948798506 3 0.7054790429 19.1970612879 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.882149885637702 @@ 3 2 -108.684329476727598 @@ 3 3 -108.651174917944601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4944 % Double Excitation Contribution : 20.5056 % ||T1||/||T2|| : 1.9689 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 | | 0.877955 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.156359 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.324167 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.163535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.178319 Printed all double excitations greater than 0.090566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7675 % Double Excitation Contribution : 5.2325 % ||T1||/||T2|| : 4.2558 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 | | 0.970095 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.066984 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.075647 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.047485 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.049934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194697 Printed all double excitations greater than 0.045749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5397 % Double Excitation Contribution : 79.4603 % ||T1||/||T2|| : 0.5084 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 | | 0.122749 | | 3 1 | 1 3 | 15 | | -0.252549 | | 7 5 | 1 2 | 46 | | 0.348262 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.528657 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.626273 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.191437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.090641 Printed all double excitations greater than 0.178281 ******************************************************************************* -------------------------- 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 0.3961926617 10.7809507390 2 0.6234507958 16.9649591395 3 0.6472844329 17.6135053975 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.960461299115764 @@ 3 2 -108.733203165062250 @@ 3 3 -108.709369527897593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5131 % Double Excitation Contribution (+/-): 0.2251 % / 2.2618 % ||T1||/||T2|| : 6.2619 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 | | 0.970431 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.087875 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.045704 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.049316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0613 % Double Excitation Contribution (+/-): 13.8308 % / 74.1079 % ||T1||/||T2|| : 0.3703 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 | | -0.230037 | | 3 1 | 1 3 | 15 | | 0.241338 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.561546 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.355495 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.599848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.069459 Printed all double excitations greater than 0.187551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6370 % Double Excitation Contribution (+/-): 0.2665 % / 1.0965 % ||T1||/||T2|| : 8.5069 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 | | 0.976889 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.023617 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.036811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023350 ******************************************************************************* -------------------------- 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 0.6617182934 18.0062707192 2 0.7211548526 19.6236217677 3 0.7304392556 19.8762632249 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.694935667472564 @@ 4 2 -108.635499108273365 @@ 4 3 -108.626214705273540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.010411 | | 3 2 | 5 1 | 14 | | -0.010411 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.484827 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.484814 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.484814 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.484827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.002945 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8366 % Double Excitation Contribution : 66.1634 % ||T1||/||T2|| : 0.7151 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 | | 0.405346 | | 3 2 | 1 1 | 10 | | 0.405346 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.419198 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.373069 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.251503 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.373069 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.251503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.116338 Printed all double excitations greater than 0.162682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7310 % Double Excitation Contribution : 89.2690 % ||T1||/||T2|| : 0.3467 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 | | -0.224968 | | 3 2 | 1 1 | 10 | | -0.224968 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.287544 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.786689 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.258524 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.258525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.065516 Printed all double excitations greater than 0.188965 ******************************************************************************* -------------------------- 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 0.5970767127 16.2472838317 2 0.6548005458 17.8180292322 3 0.7034917536 19.1429843962 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.759577248139180 @@ 4 2 -108.701853415043828 @@ 4 3 -108.653162207208325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0810 % Double Excitation Contribution (+/-): 0.0867 % / 98.8322 % ||T1||/||T2|| : 0.1045 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 | | -0.070933 | | 3 2 | 1 1 | 10 | | -0.070933 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.491374 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.466657 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.491374 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.466657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.020794 Printed all double excitations greater than 0.198916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9494 % Double Excitation Contribution (+/-): 0.2283 % / 93.8223 % ||T1||/||T2|| : 0.2515 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 | | 0.168646 | | 3 2 | 1 1 | 10 | | -0.168646 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.501089 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.432175 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.501089 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.432175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.048783 Printed all double excitations greater than 0.193959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9887 % Double Excitation Contribution (+/-): 0.7307 % / 98.2806 % ||T1||/||T2|| : 0.0999 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 | | 0.068464 | | 3 2 | 1 1 | 10 | | -0.068463 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.302310 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.908399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.019887 Printed all double excitations greater than 0.199009 ******************************************************************************* -------------------------- 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 0.3135364052 8.5317595864 2 0.5156965992 14.0328182965 3 0.6634833287 18.0542997733 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.043117555600034 @@ 5 2 -108.840957361629336 @@ 5 3 -108.693170632157035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2392 % Double Excitation Contribution : 3.7608 % ||T1||/||T2|| : 5.0587 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 | | 0.685818 | | 7 3 | 1 1 | 51 | | -0.685818 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.045389 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.045389 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.054793 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.046517 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.054793 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.046517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.038785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5058 % Double Excitation Contribution : 3.4942 % ||T1||/||T2|| : 5.2553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 30 | | -0.250948 | | 6 2 | 1 1 | 43 | | 0.629678 | | 7 3 | 1 1 | 51 | | 0.629678 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.037429 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.048831 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.037429 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0119 % Double Excitation Contribution : 5.9881 % ||T1||/||T2|| : 3.9623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.939316 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.057571 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064669 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.082495 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.082495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048941 ******************************************************************************* -------------------------- 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 0.2022456304 5.5033835548 2 0.2518871728 6.8541986356 3 0.6204635321 16.8836715611 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.154408330381443 @@ 5 2 -109.104766788062463 @@ 5 3 -108.736190428692638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4209 % Double Excitation Contribution (+/-): 0.1586 % / 0.4205 % ||T1||/||T2|| : 13.1027 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 | | 0.689564 | | 7 3 | 1 1 | 51 | | 0.689564 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003262 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004261 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004945 | | 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.003100 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003873 | | 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | 0.003100 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003873 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004261 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004945 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003262 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003929 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003929 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.006728 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003053 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005256 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003277 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003561 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009402 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004852 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004034 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004946 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003277 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003053 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004852 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003561 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004034 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004946 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005824 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006728 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008691 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004232 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011021 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003740 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009402 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005256 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003980 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003815 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003980 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003815 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003456 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010954 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003096 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003760 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010954 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003760 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006825 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003202 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004798 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003446 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003186 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004383 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003618 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003527 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005493 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004760 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006825 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003240 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005573 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004454 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003171 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003851 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010892 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004149 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003667 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.004987 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007270 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011413 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003171 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007858 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003851 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003393 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004851 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011413 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010954 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003760 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003456 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010954 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003096 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003760 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003202 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004798 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003446 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003186 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004383 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003618 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003527 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005493 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006825 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004760 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006825 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003240 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003171 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011413 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005573 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004454 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003171 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.007858 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011413 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003851 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003851 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010892 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004149 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003667 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004987 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007270 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003393 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004851 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003277 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003277 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005824 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011021 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003740 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008691 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.003044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3633 % Double Excitation Contribution (+/-): 0.0963 % / 0.5403 % ||T1||/||T2|| : 12.4927 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 | | -0.692614 | | 7 3 | 1 1 | 51 | | 0.692614 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.004227 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004984 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003896 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003896 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004227 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004984 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.004155 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004155 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010004 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.015119 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.005021 | | 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | 0.003502 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003637 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011981 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003743 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005179 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005024 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003258 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.008994 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004768 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004101 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004897 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003700 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003590 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003532 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003258 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003637 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004768 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004101 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004897 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003590 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004336 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010004 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011981 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003743 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005179 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003700 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003532 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004069 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.015119 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005021 | | 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | -0.003502 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.008994 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005024 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003604 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003580 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003604 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003580 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003489 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011207 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003831 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004138 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004615 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003594 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003433 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004442 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003732 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003563 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005429 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003337 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004721 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006582 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003275 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005479 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004346 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004002 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003833 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003798 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004720 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004142 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011343 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004207 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003466 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005213 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007547 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011258 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003395 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004088 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004793 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004138 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003489 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011207 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003831 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004615 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003594 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003433 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004442 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003732 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003563 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005429 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003337 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004721 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006582 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003275 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003395 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004088 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004142 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005479 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004720 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004346 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004002 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003833 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011258 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003798 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011343 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004207 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003466 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005213 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007547 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004793 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004914 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006266 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003676 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.005649 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004906 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004544 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006916 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003290 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004914 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006266 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003676 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004336 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.005649 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004069 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003290 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004906 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004544 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0979 % Double Excitation Contribution (+/-): 0.3015 % / 1.6005 % ||T1||/||T2|| : 7.1815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.946057 | | 5 1 | 3 3 | 31 | | 0.202529 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.042174 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.042174 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.037607 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.037607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027583 ******************************************************************************* -------------------------- 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 0.2938012070 7.9947375257 2 0.6854217355 18.6512741917 3 0.8105537069 22.0562883417 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.062852753800613 @@ 6 2 -108.671232225283134 @@ 6 3 -108.546100253909458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1702 % Double Excitation Contribution : 5.8298 % ||T1||/||T2|| : 4.0191 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 | | 0.957783 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.051243 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.141488 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.087303 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.052124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194083 Printed all double excitations greater than 0.048290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2726 % Double Excitation Contribution : 5.7274 % ||T1||/||T2|| : 4.0571 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 | | 0.938480 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.090456 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.064350 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.194188 Printed all double excitations greater than 0.047864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6272 % Double Excitation Contribution : 51.3728 % ||T1||/||T2|| : 0.9729 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 | | -0.182273 | | 5 2 | 1 1 | 25 | | 0.156016 | | 6 1 | 1 2 | 9 | | -0.614049 | | 6 1 | 2 3 | 18 | | -0.164978 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.519986 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.173150 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.384126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.139466 Printed all double excitations greater than 0.143350 ******************************************************************************* -------------------------- 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 0.2468946033 6.7183439110 2 0.6549030336 17.8208180683 3 0.7847439363 21.3539687575 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.109759357478893 @@ 6 2 -108.701750927198887 @@ 6 3 -108.571910024508881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7081 % Double Excitation Contribution (+/-): 0.2377 % / 1.0543 % ||T1||/||T2|| : 8.7409 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 | | 0.978427 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032068 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050960 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6491 % Double Excitation Contribution (+/-): 0.1936 % / 1.1574 % ||T1||/||T2|| : 8.5454 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 | | 0.920825 | | 5 2 | 2 1 | 26 | | 0.205509 | | 5 2 | 3 1 | 27 | | 0.269845 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.040929 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.035997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1222 % Double Excitation Contribution (+/-): 7.6780 % / 51.1998 % ||T1||/||T2|| : 0.8357 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 | | 0.248423 | | 6 1 | 1 2 | 9 | | -0.563582 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.393724 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.261352 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.535870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.128253 Printed all double excitations greater than 0.153464 ******************************************************************************* -------------------------- 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 0.2938012070 7.9947375257 2 0.6854217355 18.6512741917 3 0.8105537069 22.0562883417 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.062852753800598 @@ 7 2 -108.671232225283148 @@ 7 3 -108.546100253909444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1702 % Double Excitation Contribution : 5.8298 % ||T1||/||T2|| : 4.0191 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 | | 0.957783 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.051243 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.087303 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.141488 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194083 Printed all double excitations greater than 0.048290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2726 % Double Excitation Contribution : 5.7274 % ||T1||/||T2|| : 4.0571 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 | | 0.938480 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.090456 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.064350 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.063115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.194188 Printed all double excitations greater than 0.047864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6272 % Double Excitation Contribution : 51.3728 % ||T1||/||T2|| : 0.9729 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 | | -0.182273 | | 5 3 | 1 1 | 28 | | 0.156016 | | 7 1 | 1 2 | 9 | | -0.614049 | | 7 1 | 2 3 | 18 | | -0.164978 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.173150 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.519986 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.384126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.139466 Printed all double excitations greater than 0.143350 ******************************************************************************* -------------------------- 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 0.2468946033 6.7183439110 2 0.6549030336 17.8208180683 3 0.7847439363 21.3539687575 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.109759357478893 @@ 7 2 -108.701750927198887 @@ 7 3 -108.571910024508881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7081 % Double Excitation Contribution (+/-): 0.2377 % / 1.0543 % ||T1||/||T2|| : 8.7409 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 | | 0.978427 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027317 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050960 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6491 % Double Excitation Contribution (+/-): 0.1936 % / 1.1574 % ||T1||/||T2|| : 8.5454 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 | | 0.920825 | | 5 3 | 2 1 | 29 | | 0.205509 | | 5 3 | 3 1 | 30 | | 0.269845 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.040929 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.035997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1222 % Double Excitation Contribution (+/-): 7.6780 % / 51.1998 % ||T1||/||T2|| : 0.8357 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 | | 0.248423 | | 7 1 | 1 2 | 9 | | -0.563582 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.261352 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.393724 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.535870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.128253 Printed all double excitations greater than 0.153464 ******************************************************************************* -------------------------- 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 0.2947765618 8.0212782793 2 0.3135364016 8.5317594870 3 0.9094368415 24.7470353100 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.061877399021157 @@ 8 2 -109.043117559252607 @@ 8 3 -108.447217119277809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3908 % Double Excitation Contribution : 2.6092 % ||T1||/||T2|| : 6.1096 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 | | -0.688436 | | 7 2 | 1 1 | 10 | | 0.688436 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007698 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007698 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.007870 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.009592 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.007870 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.009592 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007461 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012119 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007080 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007461 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012417 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.007561 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.024379 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.017372 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006958 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009504 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.018175 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024051 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008819 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009504 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013986 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014305 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012417 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.007561 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.018175 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024051 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008819 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009504 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.024379 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.017372 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006958 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009504 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013986 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012119 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007080 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014305 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006839 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006908 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006839 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006908 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022032 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007458 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022032 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007458 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008658 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007255 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009042 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007260 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007435 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010613 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.013407 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.013407 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008337 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008337 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006479 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.009614 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.009614 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008048 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008048 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007761 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023101 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006479 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007761 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010173 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023101 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022032 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007458 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022032 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007458 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.013407 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008658 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007255 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009042 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007260 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007435 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010613 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.013407 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006479 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.009614 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008048 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006479 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008337 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008337 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.009614 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008048 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023101 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023101 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007761 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007761 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010173 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012417 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.009472 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.014042 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009504 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009724 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.007561 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.015790 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010093 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.006884 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013986 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017976 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.020720 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009504 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.009453 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.007561 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.009472 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.014042 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012417 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009504 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.020720 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009504 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010093 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017976 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.015790 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.006884 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013986 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.009453 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.006461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2392 % Double Excitation Contribution : 3.7608 % ||T1||/||T2|| : 5.0587 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 | | 0.685818 | | 7 2 | 1 1 | 10 | | 0.685818 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.054792 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.046517 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.054792 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.046517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.038785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3615 % Double Excitation Contribution : 12.6385 % ||T1||/||T2|| : 2.6291 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 | | 0.652240 | | 7 2 | 2 1 | 11 | | 0.652182 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.075925 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.101234 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.101227 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.075932 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.072018 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.072014 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.106364 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.092458 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.106370 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.092464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.186935 Printed all double excitations greater than 0.071101 ******************************************************************************* -------------------------- 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 0.2518871178 6.8541971408 2 0.2868940104 7.8067831440 3 0.8159136174 22.2021389252 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.104766842997734 @@ 8 2 -109.069759950444151 @@ 8 3 -108.540740343424204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3633 % Double Excitation Contribution (+/-): 0.0963 % / 0.5403 % ||T1||/||T2|| : 12.4926 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 | | 0.692613 | | 7 2 | 1 1 | 10 | | 0.692613 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004155 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004155 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004227 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004984 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004227 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.004984 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003896 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006713 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003249 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003896 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003258 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007242 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007601 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011759 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009582 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003738 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003806 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003258 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.004335 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011759 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004068 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009582 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003738 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007242 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007601 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006713 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003249 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003806 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003605 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003581 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003605 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003581 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011208 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003831 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003490 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004138 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004613 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003593 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003434 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004443 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003731 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003563 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005430 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006581 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003340 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004721 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003275 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004143 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011342 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004206 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005479 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004346 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003395 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004087 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.004720 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004002 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.003467 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.005211 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007546 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004544 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003832 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003798 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004793 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011258 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003490 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004138 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011208 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003831 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006581 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004613 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003593 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003434 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004443 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003731 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003563 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005430 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003340 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004721 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003275 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.005479 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.004720 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004346 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004002 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003395 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004143 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003832 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004087 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004544 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011258 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003798 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011342 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004206 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.003467 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.005211 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007546 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004793 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004914 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006267 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003889 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006075 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004906 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004102 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004898 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003677 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004885 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005025 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.003636 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006916 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008556 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006982 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004769 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003677 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.004335 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003889 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004068 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006075 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004914 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006267 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004906 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006982 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005025 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008556 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004885 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.003636 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006916 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004769 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004102 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9762 % Double Excitation Contribution (+/-): 0.1176 % / 0.9062 % ||T1||/||T2|| : 9.8322 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 | | 0.693763 | | 7 2 | 1 1 | 10 | | -0.693763 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027506 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.023429 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.027506 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.023429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4621 % Double Excitation Contribution (+/-): 0.5869 % / 95.9511 % ||T1||/||T2|| : 0.1894 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 | | 0.102257 | | 8 1 | 1 3 | 7 | | -0.144620 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.674651 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.674650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.037213 Printed all double excitations greater than 0.196507 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 : -109.3566539608254828 Iter. 1: Coupled cluster CC3 energy : -109.3853297532394038 Iter. 2: Coupled cluster CC3 energy : -109.3814205152824854 Iter. 3: Coupled cluster CC3 energy : -109.3823738910126053 Iter. 4: Coupled cluster CC3 energy : -109.3824875130045768 Iter. 5: Coupled cluster CC3 energy : -109.3825128164777141 Iter. 6: Coupled cluster CC3 energy : -109.3825292651737158 Iter. 7: Coupled cluster CC3 energy : -109.3825345579787864 Iter. 8: Coupled cluster CC3 energy : -109.3825352645455808 Iter. 9: Coupled cluster CC3 energy : -109.3825354782405128 Iter. 10: Coupled cluster CC3 energy : -109.3825355165867137 Iter. 11: Coupled cluster CC3 energy : -109.3825355580989651 Iter. 12: Coupled cluster CC3 energy : -109.3825355595493960 CC3 energy converged to within 0.10D-07 is -109.382535559549 Final 2-norm of the CC vector function: 8.77122963D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9294136322 Total RSTAR energy: -109.3566539608 Total CC3 energy: -109.3825355595 +--------------------------------------------+ ! 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= 0.746893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5053636797 13.7516452535 2 0.6263457893 17.0437359200 3 0.6602854339 17.9672806307 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.877171879869707 @@ 1 2 -108.756189770284422 @@ 1 3 -108.722250125628889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3355 % Double Excitation Contribution : 98.6645 % ||T1||/||T2|| : 0.1163 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 | | -0.043574 | | 2 2 | 1 1 | 40 | | 0.066087 | | 2 2 | 2 1 | 41 | | -0.024002 | | 3 3 | 1 1 | 47 | | 0.066087 | | 3 3 | 2 1 | 48 | | -0.024002 | | 5 5 | 1 2 | 68 | | -0.030082 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.363300 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.363300 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.023113 Printed all double excitations greater than 0.198660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0927 % Double Excitation Contribution : 78.9073 % ||T1||/||T2|| : 0.5170 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 | | 0.450626 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.536603 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.536603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8826 Printed all single excitations greater than 0.091854 Printed all double excitations greater than 0.177660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2970 % Double Excitation Contribution : 13.7030 % ||T1||/||T2|| : 2.5095 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 | | 0.916885 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.108624 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.108624 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.161232 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.161232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.185792 Printed all double excitations greater than 0.074035 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= 0.660285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507883 13.820190 2 0.629516 17.130014 3 0.661097 17.989378 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= 0.661097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507861 13.819597 2 0.629490 17.129286 3 0.661091 17.989204 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.721444461023438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3525 % Double Excitation Contribution : 98.6475 % ||T1||/||T2|| : 0.1171 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 | | -0.043415 | | 2 2 | 1 1 | 40 | | 0.066578 | | 2 2 | 2 1 | 41 | | -0.024133 | | 3 3 | 1 1 | 47 | | 0.066578 | | 3 3 | 2 1 | 48 | | -0.024133 | | 5 5 | 1 2 | 68 | | -0.030494 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.363364 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.363364 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.023260 Printed all double excitations greater than 0.198643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.0174 % Double Excitation Contribution : 74.9826 % ||T1||/||T2|| : 0.5776 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 | | 0.491672 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.521450 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.521450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8863 Printed all single excitations greater than 0.100035 Printed all double excitations greater than 0.173185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1262 % Double Excitation Contribution : 14.8738 % ||T1||/||T2|| : 2.3923 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 | | 0.910316 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.107039 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.107039 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.178281 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.178281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.184528 Printed all double excitations greater than 0.077133 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= 0.629490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508745 13.843664 2 0.630561 17.158430 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= 0.630561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508717 13.842890 2 0.630530 17.157607 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.752005074596255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3578 % Double Excitation Contribution : 98.6422 % ||T1||/||T2|| : 0.1173 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 | | -0.043369 | | 2 2 | 1 1 | 40 | | 0.066727 | | 2 2 | 2 1 | 41 | | -0.024181 | | 3 3 | 1 1 | 47 | | 0.066727 | | 3 3 | 2 1 | 48 | | -0.024181 | | 5 5 | 1 2 | 68 | | -0.030630 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.363384 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.363384 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.023305 Printed all double excitations greater than 0.198638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5376 % Double Excitation Contribution : 73.4624 % ||T1||/||T2|| : 0.6010 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 | | 0.506700 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.515464 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.515464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8878 Printed all single excitations greater than 0.103029 Printed all double excitations greater than 0.171420 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511970 13.931424 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511888 13.929184 Converged root to diff. 0.000082 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.870647468261453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3828 % Double Excitation Contribution : 98.6172 % ||T1||/||T2|| : 0.1184 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 | | -0.043258 | | 2 2 | 1 1 | 40 | | 0.067413 | | 2 2 | 2 1 | 41 | | -0.024347 | | 3 3 | 1 1 | 47 | | 0.067413 | | 3 3 | 2 1 | 48 | | -0.024347 | | 5 5 | 1 2 | 68 | | -0.031205 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.363501 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.363501 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.766616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.023519 Printed all double excitations greater than 0.198612 -------------------------- 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= 0.757064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6151133015 16.7380843798 2 0.6765355194 18.4094679495 3 0.7337772448 19.9670945318 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.767422258047105 @@ 1 2 -108.706000040169286 @@ 1 3 -108.648758314786150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9192 % Double Excitation Contribution (+/-): 0.4339 % / 1.6469 % ||T1||/||T2|| : 6.8599 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 | | 0.961365 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029182 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029182 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052776 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.5097 % Double Excitation Contribution (+/-): 65.2002 % / 4.2901 % ||T1||/||T2|| : 0.6626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.367035 | | 3 3 | 1 1 | 47 | | -0.367035 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.779512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.110471 Printed all double excitations greater than 0.166722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1032 % Double Excitation Contribution (+/-): 2.0805 % / 1.8163 % ||T1||/||T2|| : 4.9661 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 | | -0.485870 | | 2 2 | 1 1 | 40 | | -0.442400 | | 3 3 | 1 1 | 47 | | -0.442400 | | 5 5 | 1 2 | 68 | | -0.534036 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.039589 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.039589 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.125128 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.043683 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.043683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196065 Printed all double excitations greater than 0.039480 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= 0.733777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615187 16.740087 2 0.677306 18.430436 3 0.733966 19.972241 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= 0.733966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615187 16.740087 2 0.677301 18.430301 3 0.733965 19.972214 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.648570169881140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9241 % Double Excitation Contribution (+/-): 0.4329 % / 1.6430 % ||T1||/||T2|| : 6.8682 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 | | 0.961419 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029140 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029140 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052694 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.2694 % Double Excitation Contribution (+/-): 64.4810 % / 4.2496 % ||T1||/||T2|| : 0.6745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.371740 | | 3 3 | 1 1 | 47 | | -0.371740 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.775160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.111838 Printed all double excitations greater than 0.165808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0778 % Double Excitation Contribution (+/-): 2.1031 % / 1.8190 % ||T1||/||T2|| : 4.9493 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 | | -0.488288 | | 2 2 | 1 1 | 40 | | -0.439513 | | 3 3 | 1 1 | 47 | | -0.439513 | | 5 5 | 1 2 | 68 | | -0.536340 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.126009 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.043817 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.043817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039609 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= 0.677301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615362 16.744854 2 0.679118 18.479751 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= 0.679118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615362 16.744849 2 0.679063 18.478235 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.703472890721272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9360 % Double Excitation Contribution (+/-): 0.4305 % / 1.6334 % ||T1||/||T2|| : 6.8884 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 | | 0.961545 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029029 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029029 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052498 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.0636 % Double Excitation Contribution (+/-): 62.7811 % / 4.1552 % ||T1||/||T2|| : 0.7028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.382587 | | 3 3 | 1 1 | 47 | | -0.382587 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.764776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.115002 Printed all double excitations greater than 0.163629 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615556 16.750118 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615556 16.750118 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.766980040696097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9493 % Double Excitation Contribution (+/-): 0.4282 % / 1.6225 % ||T1||/||T2|| : 6.9111 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 | | 0.961667 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.028886 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.028886 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052293 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028641 ******************************************************************************* -------------------------- 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= 0.705479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4507135087 12.2645384540 2 0.6016255600 16.3710642644 3 0.6473428147 17.6150940476 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.931822050843010 @@ 2 2 -108.780909999522606 @@ 2 3 -108.735192744804053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.1609 % Double Excitation Contribution : 39.8391 % ||T1||/||T2|| : 1.2289 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 | | 0.762003 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.467056 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210831 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.278695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.155127 Printed all double excitations greater than 0.126236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1203 % Double Excitation Contribution : 70.8797 % ||T1||/||T2|| : 0.6410 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 | | 0.525623 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.357466 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.298804 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.647318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.107926 Printed all double excitations greater than 0.168380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0123 % Double Excitation Contribution : 67.9877 % ||T1||/||T2|| : 0.6862 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 | | 0.540922 | | 6 5 | 1 2 | 46 | | -0.137750 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.377631 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.187304 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.659138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.113159 Printed all double excitations greater than 0.164909 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= 0.647343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451493 12.285739 2 0.603585 16.424384 3 0.648958 17.659036 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= 0.648958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451469 12.285099 2 0.603544 16.423274 3 0.648918 17.657948 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.733617877415426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7332 % Double Excitation Contribution : 39.2668 % ||T1||/||T2|| : 1.2437 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 | | 0.765689 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.463477 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.209413 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.275808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.155863 Printed all double excitations greater than 0.125326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.6620 % Double Excitation Contribution : 71.3380 % ||T1||/||T2|| : 0.6339 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 | | 0.521097 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.364288 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.296220 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.648070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.107074 Printed all double excitations greater than 0.168924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5918 % Double Excitation Contribution : 63.4082 % ||T1||/||T2|| : 0.7597 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 | | 0.583488 | | 6 5 | 1 2 | 46 | | -0.130931 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.363217 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.178851 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.634458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.120982 Printed all double excitations greater than 0.159259 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= 0.603544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452053 12.300978 2 0.605012 16.463211 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= 0.605012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452032 12.300425 2 0.604975 16.462221 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.777560060236553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1548 % Double Excitation Contribution : 38.8452 % ||T1||/||T2|| : 1.2547 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 | | 0.768391 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.460827 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.208397 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.273622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.156403 Printed all double excitations greater than 0.124652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.3311 % Double Excitation Contribution : 71.6689 % ||T1||/||T2|| : 0.6287 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 | | 0.517765 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.369237 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.294222 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.648594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.106454 Printed all double excitations greater than 0.169315 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453829 12.349324 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453809 12.348767 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.928726694595525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4697 % Double Excitation Contribution : 37.5303 % ||T1||/||T2|| : 1.2902 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 | | 0.776762 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.452444 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.205224 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.266703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.158076 Printed all double excitations greater than 0.122524 ******************************************************************************* -------------------------- 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= 0.647284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3911779324 10.6444930136 2 0.5163011260 14.0492683071 3 0.5691262758 15.4867137540 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.991357627127940 @@ 2 2 -108.866234433569460 @@ 2 3 -108.813409283777389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5943 % Double Excitation Contribution (+/-): 0.2633 % / 4.1423 % ||T1||/||T2|| : 4.6581 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 | | 0.960805 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049767 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.132661 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.089563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5651 % Double Excitation Contribution (+/-): 20.1847 % / 76.2502 % ||T1||/||T2|| : 0.1923 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 | | -0.039730 | | 2 1 | 1 3 | 15 | | 0.145640 | | 2 1 | 2 3 | 16 | | -0.044806 | | 6 5 | 1 2 | 46 | | 0.081938 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.584282 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.432457 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.583776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.037763 Printed all double excitations greater than 0.196403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6654 % Double Excitation Contribution (+/-): 34.6102 % / 52.7243 % ||T1||/||T2|| : 0.3808 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 | | 0.343838 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.568886 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.489670 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.495472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.071177 Printed all double excitations greater than 0.186906 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= 0.569126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391504 10.653378 2 0.519181 14.127637 3 0.572402 15.575857 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= 0.572402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391504 10.653369 2 0.519064 14.124445 3 0.572269 15.572236 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= 0.572269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391504 10.653367 2 0.519068 14.124571 3 0.572275 15.572383 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.810260992542709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6815 % Double Excitation Contribution (+/-): 0.2625 % / 4.0560 % ||T1||/||T2|| : 4.7070 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 | | 0.961263 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049573 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.130923 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.087981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6282 % Double Excitation Contribution (+/-): 19.9034 % / 76.4685 % ||T1||/||T2|| : 0.1940 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 | | -0.041161 | | 2 1 | 1 3 | 15 | | 0.147687 | | 2 1 | 2 3 | 16 | | -0.044963 | | 6 5 | 1 2 | 46 | | 0.081205 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.583880 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.429329 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.586611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.038095 Printed all double excitations greater than 0.196338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2473 % Double Excitation Contribution (+/-): 34.8536 % / 52.8991 % ||T1||/||T2|| : 0.3736 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 | | 0.337727 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.570751 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.493329 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.493557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.069992 Printed all double excitations greater than 0.187353 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= 0.519068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391705 10.658835 2 0.520939 14.175461 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= 0.520939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391707 10.658899 2 0.520875 14.173723 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.861660806849827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7359 % Double Excitation Contribution (+/-): 0.2623 % / 4.0019 % ||T1||/||T2|| : 4.7383 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 | | 0.961546 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049474 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.129819 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.086952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6696 % Double Excitation Contribution (+/-): 19.7234 % / 76.6070 % ||T1||/||T2|| : 0.1952 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 | | -0.042109 | | 2 1 | 1 3 | 15 | | 0.148995 | | 2 1 | 2 3 | 16 | | -0.045082 | | 6 5 | 1 2 | 46 | | 0.080728 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.583666 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.427315 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.588377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.038312 Printed all double excitations greater than 0.196296 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392194 10.672152 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392195 10.672172 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.990340461222033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8566 % Double Excitation Contribution (+/-): 0.2614 % / 3.8820 % ||T1||/||T2|| : 4.8098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.962176 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049159 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.127345 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.084715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040711 ******************************************************************************* -------------------------- 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= 0.705479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4507135087 12.2645384540 2 0.6016255600 16.3710642644 3 0.6473428147 17.6150940476 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.931822050843010 @@ 3 2 -108.780909999522621 @@ 3 3 -108.735192744804039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.1609 % Double Excitation Contribution : 39.8391 % ||T1||/||T2|| : 1.2289 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 | | 0.762003 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210831 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.467056 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.278695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.155127 Printed all double excitations greater than 0.126236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1203 % Double Excitation Contribution : 70.8797 % ||T1||/||T2|| : 0.6410 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 | | 0.525623 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.357466 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.647318 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.298804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.107926 Printed all double excitations greater than 0.168380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0123 % Double Excitation Contribution : 67.9877 % ||T1||/||T2|| : 0.6862 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 | | 0.540922 | | 7 5 | 1 2 | 46 | | -0.137750 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.187304 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.377631 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.659138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.113159 Printed all double excitations greater than 0.164909 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= 0.647343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451493 12.285739 2 0.603585 16.424384 3 0.648958 17.659036 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= 0.648958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451469 12.285099 2 0.603544 16.423274 3 0.648918 17.657948 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.733617877415412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7332 % Double Excitation Contribution : 39.2668 % ||T1||/||T2|| : 1.2437 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 | | 0.765689 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.209413 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.463477 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.275808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.155863 Printed all double excitations greater than 0.125326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.6620 % Double Excitation Contribution : 71.3380 % ||T1||/||T2|| : 0.6339 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 | | 0.521097 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.364288 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.648070 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.296220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.107074 Printed all double excitations greater than 0.168924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5918 % Double Excitation Contribution : 63.4082 % ||T1||/||T2|| : 0.7597 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 | | 0.583488 | | 7 5 | 1 2 | 46 | | -0.130931 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.178851 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.363217 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.634458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.120982 Printed all double excitations greater than 0.159259 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= 0.603544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452053 12.300978 2 0.605012 16.463211 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= 0.605012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452032 12.300425 2 0.604975 16.462221 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.777560060236567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1548 % Double Excitation Contribution : 38.8452 % ||T1||/||T2|| : 1.2547 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 | | 0.768391 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.208397 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.460827 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.273622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.156403 Printed all double excitations greater than 0.124652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.3311 % Double Excitation Contribution : 71.6689 % ||T1||/||T2|| : 0.6287 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 | | 0.517765 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.369237 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.648594 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.294222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.106454 Printed all double excitations greater than 0.169315 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453829 12.349324 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453809 12.348767 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.928726694595525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4697 % Double Excitation Contribution : 37.5303 % ||T1||/||T2|| : 1.2902 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 | | 0.776762 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.205224 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.452444 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.266703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.158076 Printed all double excitations greater than 0.122524 ******************************************************************************* -------------------------- 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= 0.647284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3911779324 10.6444930136 2 0.5163011260 14.0492683071 3 0.5691262758 15.4867137540 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.991357627127940 @@ 3 2 -108.866234433569460 @@ 3 3 -108.813409283777389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5943 % Double Excitation Contribution (+/-): 0.2633 % / 4.1423 % ||T1||/||T2|| : 4.6581 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 | | 0.960805 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.132661 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049767 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.089563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5651 % Double Excitation Contribution (+/-): 20.1847 % / 76.2502 % ||T1||/||T2|| : 0.1923 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 | | -0.039730 | | 3 1 | 1 3 | 15 | | 0.145640 | | 3 1 | 2 3 | 16 | | -0.044806 | | 7 5 | 1 2 | 46 | | 0.081938 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.584282 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.432457 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.583776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.037763 Printed all double excitations greater than 0.196403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6654 % Double Excitation Contribution (+/-): 34.6102 % / 52.7243 % ||T1||/||T2|| : 0.3808 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 | | 0.343838 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.489670 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.568886 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.495472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.071177 Printed all double excitations greater than 0.186906 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= 0.569126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391504 10.653378 2 0.519181 14.127637 3 0.572402 15.575857 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= 0.572402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391504 10.653369 2 0.519064 14.124445 3 0.572269 15.572236 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= 0.572269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391504 10.653367 2 0.519068 14.124571 3 0.572275 15.572383 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.810260992542709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6815 % Double Excitation Contribution (+/-): 0.2625 % / 4.0560 % ||T1||/||T2|| : 4.7070 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 | | 0.961263 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.130923 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049573 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.087981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6282 % Double Excitation Contribution (+/-): 19.9034 % / 76.4685 % ||T1||/||T2|| : 0.1940 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 | | -0.041161 | | 3 1 | 1 3 | 15 | | 0.147687 | | 3 1 | 2 3 | 16 | | -0.044963 | | 7 5 | 1 2 | 46 | | 0.081205 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.583880 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.429329 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.586611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.038095 Printed all double excitations greater than 0.196338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2473 % Double Excitation Contribution (+/-): 34.8536 % / 52.8991 % ||T1||/||T2|| : 0.3736 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 | | 0.337727 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.493329 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.570751 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.493557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.069992 Printed all double excitations greater than 0.187353 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= 0.519068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391705 10.658835 2 0.520939 14.175461 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= 0.520939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391707 10.658899 2 0.520875 14.173723 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.861660806849827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7359 % Double Excitation Contribution (+/-): 0.2623 % / 4.0019 % ||T1||/||T2|| : 4.7383 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 | | 0.961546 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.129819 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049474 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.086952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6696 % Double Excitation Contribution (+/-): 19.7234 % / 76.6070 % ||T1||/||T2|| : 0.1952 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 | | -0.042109 | | 3 1 | 1 3 | 15 | | 0.148995 | | 3 1 | 2 3 | 16 | | -0.045082 | | 7 5 | 1 2 | 46 | | 0.080728 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.583666 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.427315 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.588377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.038312 Printed all double excitations greater than 0.196296 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392194 10.672152 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392195 10.672172 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.990340461222033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8566 % Double Excitation Contribution (+/-): 0.2614 % / 3.8820 % ||T1||/||T2|| : 4.8098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.962176 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.127345 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049159 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.084715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040711 ******************************************************************************* -------------------------- 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= 0.730439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5775814140 15.7167897676 2 0.6051398810 16.4666938024 3 0.6483788585 17.6432862314 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.804954145598401 @@ 4 2 -108.777395678559131 @@ 4 3 -108.734156701079570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0201 % Double Excitation Contribution : 99.9799 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.010033 | | 3 2 | 5 1 | 14 | | -0.010033 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.485042 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.485042 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.485042 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.485042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.002838 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3863 % Double Excitation Contribution : 99.6137 % ||T1||/||T2|| : 0.0623 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 | | 0.022700 | | 3 2 | 1 1 | 10 | | 0.022700 | | 4 1 | 1 3 | 7 | | 0.047624 | | 8 5 | 1 2 | 27 | | -0.013838 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.214143 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.905327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.012430 Printed all double excitations greater than 0.199613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6054 % Double Excitation Contribution : 99.3946 % ||T1||/||T2|| : 0.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.052320 | | 3 2 | 1 1 | 10 | | 0.052320 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.515194 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.428711 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.515194 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.428711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.015562 Printed all double excitations greater than 0.199394 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= 0.648379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579711 15.774750 2 0.608783 16.565816 3 0.650855 17.710665 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= 0.650855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579649 15.773039 2 0.608676 16.562918 3 0.650782 17.708686 Converged root to diff. 0.000073 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.731753297071279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0202 % Double Excitation Contribution : 99.9798 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.010048 | | 3 2 | 5 1 | 14 | | -0.010048 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.484989 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.484989 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.484989 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.484989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.002842 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4039 % Double Excitation Contribution : 99.5961 % ||T1||/||T2|| : 0.0637 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 | | 0.023879 | | 3 2 | 1 1 | 10 | | 0.023879 | | 4 1 | 1 3 | 7 | | 0.048129 | | 8 5 | 1 2 | 27 | | -0.014163 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.218346 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.905282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.012710 Printed all double excitations greater than 0.199596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6872 % Double Excitation Contribution : 99.3128 % ||T1||/||T2|| : 0.0832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.055958 | | 3 2 | 1 1 | 10 | | 0.055958 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.520275 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.424170 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.520275 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.424170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.016579 Printed all double excitations greater than 0.199312 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= 0.608676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580704 15.801768 2 0.610454 16.611311 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= 0.610454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580660 15.800569 2 0.610380 16.609297 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.772155107981831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0202 % Double Excitation Contribution : 99.9798 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.010052 | | 3 2 | 5 1 | 14 | | -0.010052 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.484963 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.484963 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.484963 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.484963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.002843 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4131 % Double Excitation Contribution : 99.5869 % ||T1||/||T2|| : 0.0644 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 | | 0.024495 | | 3 2 | 1 1 | 10 | | 0.024495 | | 4 1 | 1 3 | 7 | | 0.048382 | | 8 5 | 1 2 | 27 | | -0.014317 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.220334 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.905265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.012855 Printed all double excitations greater than 0.199586 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581391 15.820450 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581373 15.819966 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.801162493827249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0202 % Double Excitation Contribution : 99.9798 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.010050 | | 3 2 | 5 1 | 14 | | -0.010050 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.484950 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.484950 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.484950 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.484950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.002843 Printed all double excitations greater than 0.199980 ******************************************************************************* -------------------------- 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= 0.703492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5096371486 13.8679322575 2 0.5593142775 15.2197156979 3 0.5867331627 15.9658215190 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.872898410976376 @@ 4 2 -108.823221282097464 @@ 4 3 -108.795802396846824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5315 % Double Excitation Contribution (+/-): 0.0772 % / 99.3913 % ||T1||/||T2|| : 0.0731 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 | | -0.048647 | | 3 2 | 1 1 | 10 | | -0.048647 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489446 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.471856 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489446 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.471856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.014581 Printed all double excitations greater than 0.199468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4943 % Double Excitation Contribution (+/-): 0.2567 % / 98.2489 % ||T1||/||T2|| : 0.1232 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 | | 0.083459 | | 3 2 | 1 1 | 10 | | -0.083459 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.348125 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.446884 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.447437 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.446884 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.447437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.024449 Printed all double excitations greater than 0.198500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9372 % Double Excitation Contribution (+/-): 0.5886 % / 98.4741 % ||T1||/||T2|| : 0.0973 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 | | 0.064576 | | 2 3 | 2 1 | 18 | | -0.021295 | | 3 2 | 1 1 | 10 | | -0.064576 | | 3 2 | 2 1 | 11 | | 0.021295 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.273330 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.821472 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.251231 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.251231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.019362 Printed all double excitations greater than 0.199061 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= 0.586733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512787 13.953654 2 0.563499 15.333579 3 0.591055 16.083422 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= 0.591055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512675 13.950595 2 0.563352 15.329591 3 0.590901 16.079234 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= 0.590901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512679 13.950704 2 0.563357 15.329732 3 0.590906 16.079383 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.791629095413043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5422 % Double Excitation Contribution (+/-): 0.0771 % / 99.3806 % ||T1||/||T2|| : 0.0738 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 | | -0.049180 | | 3 2 | 1 1 | 10 | | -0.049180 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489394 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.471704 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489394 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.471704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.014727 Printed all double excitations greater than 0.199457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6077 % Double Excitation Contribution (+/-): 0.2491 % / 98.1432 % ||T1||/||T2|| : 0.1278 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 | | 0.086560 | | 3 2 | 1 1 | 10 | | -0.086560 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.319355 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.454294 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.449865 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.454294 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.449865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.025359 Printed all double excitations greater than 0.198386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9059 % Double Excitation Contribution (+/-): 0.6007 % / 98.4933 % ||T1||/||T2|| : 0.0956 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 | | 0.063546 | | 2 3 | 2 1 | 18 | | -0.020794 | | 3 2 | 1 1 | 10 | | -0.063546 | | 3 2 | 2 1 | 11 | | 0.020794 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.275888 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.834605 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.236560 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.236560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.019036 Printed all double excitations greater than 0.199092 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= 0.563357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513390 13.970048 2 0.564284 15.354944 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= 0.564284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513367 13.969420 2 0.564254 15.354132 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.818281582393709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5436 % Double Excitation Contribution (+/-): 0.0771 % / 99.3793 % ||T1||/||T2|| : 0.0739 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 | | -0.049245 | | 3 2 | 1 1 | 10 | | -0.049245 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489392 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.471676 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489392 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.471676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.014746 Printed all double excitations greater than 0.199456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6332 % Double Excitation Contribution (+/-): 0.2474 % / 98.1193 % ||T1||/||T2|| : 0.1289 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 | | 0.087243 | | 3 2 | 1 1 | 10 | | -0.087243 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.312912 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.455852 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.450362 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.455852 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.450362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.025560 Printed all double excitations greater than 0.198360 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514653 14.004413 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514621 14.003543 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.867914795602729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5473 % Double Excitation Contribution (+/-): 0.0771 % / 99.3756 % ||T1||/||T2|| : 0.0742 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 | | -0.049425 | | 3 2 | 1 1 | 10 | | -0.049425 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489372 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.471616 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489372 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.471616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.014796 Printed all double excitations greater than 0.199452 ******************************************************************************* -------------------------- 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= 0.663483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3034355143 8.2569003628 2 0.4716910872 12.8353674033 3 0.6549247194 17.8214081695 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.079100045239798 @@ 5 2 -108.910844472310131 @@ 5 3 -108.727610840100340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8706 % Double Excitation Contribution : 4.1294 % ||T1||/||T2|| : 4.8183 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 | | 0.685704 | | 7 3 | 1 1 | 51 | | -0.685704 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.067841 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.052380 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.067841 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.052380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195827 Printed all double excitations greater than 0.040642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2777 % Double Excitation Contribution : 3.7223 % ||T1||/||T2|| : 5.0858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 30 | | -0.213444 | | 6 2 | 1 1 | 43 | | 0.649053 | | 7 3 | 1 1 | 51 | | 0.649053 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.047215 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.054349 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.047215 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.054349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0781 % Double Excitation Contribution : 7.9219 % ||T1||/||T2|| : 3.4093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.934095 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.066719 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.073208 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.097526 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.097526 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.058431 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.057854 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.058431 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.057854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.191915 Printed all double excitations greater than 0.056292 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= 0.654925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303533 8.259546 2 0.471956 12.842586 3 0.654956 17.822267 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.727579265451681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8715 % Double Excitation Contribution : 4.1285 % ||T1||/||T2|| : 4.8189 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 | | 0.685703 | | 7 3 | 1 1 | 51 | | -0.685703 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.067807 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.052359 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.067807 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.052359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2777 % Double Excitation Contribution : 3.7223 % ||T1||/||T2|| : 5.0857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 30 | | -0.213602 | | 6 2 | 1 1 | 43 | | 0.648978 | | 7 3 | 1 1 | 51 | | 0.648978 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.047181 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.054340 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.047181 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.054340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.196242 Printed all double excitations greater than 0.038587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0839 % Double Excitation Contribution : 7.9161 % ||T1||/||T2|| : 3.4106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.934119 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.066685 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.073177 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.097476 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.097476 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.058400 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.057836 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.058400 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.057836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.191921 Printed all double excitations greater than 0.056271 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= 0.471956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305431 8.311188 2 0.476961 12.978763 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= 0.476961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305385 8.309945 2 0.476839 12.975459 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= 0.476839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305386 8.309976 2 0.476842 12.975535 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.905693424679683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9009 % Double Excitation Contribution : 4.0991 % ||T1||/||T2|| : 4.8369 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 | | 0.685733 | | 7 3 | 1 1 | 51 | | -0.685733 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.040919 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.040919 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.066687 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.052008 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.066687 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.052008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2740 % Double Excitation Contribution : 3.7260 % ||T1||/||T2|| : 5.0831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 30 | | -0.216901 | | 6 2 | 1 1 | 43 | | 0.647432 | | 7 3 | 1 1 | 51 | | 0.647432 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.046435 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.054128 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.046435 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.054128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.196239 Printed all double excitations greater than 0.038606 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306904 8.351272 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306892 8.350946 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.075643948952461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9241 % Double Excitation Contribution : 4.0759 % ||T1||/||T2|| : 4.8513 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 | | 0.685760 | | 7 3 | 1 1 | 51 | | -0.685760 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.041240 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.041240 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.065828 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.051737 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.065828 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.051737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040378 ******************************************************************************* -------------------------- 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= 0.620464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2024033492 5.5076752999 2 0.2480791308 6.7505765433 3 0.6124623532 16.6659484066 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.180132210371568 @@ 5 2 -109.134456428725315 @@ 5 3 -108.770073206367385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3552 % Double Excitation Contribution (+/-): 0.1627 % / 0.4821 % ||T1||/||T2|| : 12.4131 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 | | 0.690772 | | 7 3 | 1 1 | 51 | | 0.690772 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004302 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005042 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003998 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003998 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004302 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005042 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003958 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003958 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008839 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003460 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003392 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005501 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003420 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004417 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011429 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003232 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005278 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004316 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005276 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003420 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003392 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003232 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005278 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004417 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004316 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005276 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003342 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004051 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008839 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009289 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004546 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010387 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003460 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003227 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011429 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005501 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003929 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003734 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003929 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003734 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003800 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011659 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003233 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003862 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011659 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003862 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007313 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003273 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005403 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003838 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003380 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004462 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003757 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003691 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005744 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003265 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005431 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007313 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003303 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005644 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004548 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003945 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012405 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004610 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004390 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005862 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008190 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012066 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008144 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003945 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003433 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005046 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012066 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011659 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003862 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003800 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011659 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003233 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003862 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003273 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005403 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003838 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003380 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004462 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003757 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003691 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005744 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007313 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003265 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005431 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007313 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003303 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012066 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005644 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004548 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008144 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012066 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003945 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003945 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012405 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004610 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004390 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005862 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008190 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003433 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005046 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003420 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003420 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004051 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010387 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003227 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009289 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004546 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.003212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3163 % Double Excitation Contribution (+/-): 0.1096 % / 0.5741 % ||T1||/||T2|| : 12.0522 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 | | -0.693721 | | 7 3 | 1 1 | 51 | | 0.693721 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.004160 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004975 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003942 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003942 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004160 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004975 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.004051 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004051 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007462 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013977 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004137 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003980 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.003576 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012511 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003719 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005430 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005249 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003342 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003471 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010953 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005134 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004358 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005192 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003688 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003911 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003809 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003342 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003980 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003576 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005134 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003471 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004358 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005192 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003911 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006371 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.007462 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012511 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003719 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005430 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003688 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003809 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004823 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013977 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004137 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010953 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005249 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003464 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003464 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003464 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003464 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003767 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011839 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003930 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004291 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004914 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003955 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003596 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004484 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003845 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003695 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005605 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003651 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005280 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006992 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003315 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005476 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004377 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004124 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003921 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003894 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004904 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004307 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.012713 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004611 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004223 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006089 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.008435 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011888 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003375 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004141 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004995 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004291 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003767 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011839 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003930 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004914 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003955 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003596 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004484 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003845 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003695 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005605 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003651 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005280 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006992 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003315 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003375 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004141 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004307 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005476 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004904 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004377 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004124 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003921 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011888 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003894 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012713 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004611 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004223 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006089 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008435 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004995 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005215 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006667 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.004005 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006272 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004921 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004823 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007357 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003630 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005215 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006667 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.004005 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006371 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006272 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004823 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003630 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004921 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004823 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.003308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9040 % Double Excitation Contribution (+/-): 0.3835 % / 2.7124 % ||T1||/||T2|| : 5.5946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.940678 | | 5 1 | 3 3 | 31 | | 0.200801 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048913 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048913 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.068808 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.068808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035191 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= 0.612462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202436 5.508554 2 0.248137 6.752149 3 0.612485 16.666555 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.770050913423390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3552 % Double Excitation Contribution (+/-): 0.1627 % / 0.4821 % ||T1||/||T2|| : 12.4131 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 | | 0.690771 | | 7 3 | 1 1 | 51 | | 0.690771 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004302 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005042 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003998 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003998 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004302 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005042 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003958 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003958 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008839 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003460 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003391 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005502 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003420 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004417 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011429 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003232 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005278 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004316 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005276 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003420 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003391 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003232 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005278 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004417 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004316 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005276 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003342 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004051 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008839 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009289 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004546 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010387 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003460 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003227 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011429 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005502 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003929 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003734 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003929 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003734 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003800 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011659 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003233 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003862 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011659 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003862 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007313 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003273 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005403 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003838 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003380 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004462 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003757 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003691 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005744 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003265 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005431 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007313 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003303 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005644 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004548 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003945 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012404 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004610 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004390 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005862 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008190 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012066 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008144 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003945 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003433 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005046 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012066 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011659 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003862 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003800 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011659 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003233 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003862 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003273 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005403 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003838 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003380 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004462 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003757 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003691 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005744 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007313 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003265 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005431 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007313 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003303 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012066 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005644 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004548 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008144 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012066 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003945 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003945 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012404 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004610 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004390 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005862 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008190 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003433 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005046 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003420 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003420 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004051 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010387 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003227 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009289 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004546 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.003212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3163 % Double Excitation Contribution (+/-): 0.1096 % / 0.5741 % ||T1||/||T2|| : 12.0522 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 | | -0.693721 | | 7 3 | 1 1 | 51 | | 0.693721 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.004160 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004975 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003942 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003942 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004160 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004975 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.004051 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004051 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007462 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013977 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004137 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003980 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.003576 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012511 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003719 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005430 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005249 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003342 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003471 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010953 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005134 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004358 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005192 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003688 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003911 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003809 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003342 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003980 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003576 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005134 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003471 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004358 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005192 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003911 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006371 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.007462 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012511 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003719 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005430 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003688 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003809 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004823 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013977 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004137 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010953 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005249 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003464 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003464 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003464 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003464 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003767 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011839 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003930 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004291 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004914 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003955 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003596 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004484 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003845 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003695 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005605 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003651 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005280 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006992 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003315 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005476 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004377 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004124 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003921 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003894 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004904 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004307 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.012713 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004611 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004223 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006089 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.008435 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011888 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003375 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004141 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004995 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004291 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003767 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011839 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003930 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004914 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003955 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003596 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004484 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003845 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003695 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005605 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003651 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005280 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006992 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003315 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003375 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004141 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004307 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005476 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004904 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004377 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004124 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003921 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011888 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003894 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012713 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004611 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004223 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006089 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008435 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004995 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005215 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006667 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.004005 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006272 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004921 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004823 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007357 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003630 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005215 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006667 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.004005 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006371 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006272 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004823 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003630 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004921 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004823 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.003308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9058 % Double Excitation Contribution (+/-): 0.3832 % / 2.7109 % ||T1||/||T2|| : 5.5963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.940695 | | 5 1 | 3 3 | 31 | | 0.200797 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048892 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048892 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.068791 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.068791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035180 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= 0.248137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203888 5.548077 2 0.250533 6.817357 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= 0.250533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203881 5.547884 2 0.250521 6.817020 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.132014680139832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3612 % Double Excitation Contribution (+/-): 0.1618 % / 0.4769 % ||T1||/||T2|| : 12.4720 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 | | 0.690623 | | 7 3 | 1 1 | 51 | | 0.690623 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003223 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004306 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005041 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003994 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003994 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004306 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005041 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003223 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003968 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003968 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008691 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003409 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003335 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005477 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003411 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004287 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011290 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003198 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005231 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004275 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005232 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003411 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003335 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003198 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005231 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004287 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004275 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005232 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003317 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004138 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008691 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009188 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004515 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010433 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003409 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003268 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011290 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005477 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003948 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003753 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003948 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003753 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003769 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011610 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003224 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003857 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011610 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003857 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007274 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003270 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005352 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003801 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003367 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004455 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003752 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003682 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005732 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003250 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005366 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007274 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003302 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005646 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004548 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003204 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003941 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012245 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004568 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004276 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005769 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008107 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012020 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003204 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008117 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003941 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003443 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005037 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012020 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011610 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003857 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003769 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011610 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003224 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003857 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003270 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005352 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003801 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003367 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004455 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003752 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003682 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005732 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007274 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003250 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005366 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007274 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003302 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003204 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012020 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005646 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004548 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003204 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008117 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012020 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003941 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003941 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012245 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004568 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004276 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005769 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008107 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003443 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005037 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003411 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003411 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004138 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010433 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003268 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009188 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004515 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3203 % Double Excitation Contribution (+/-): 0.1082 % / 0.5714 % ||T1||/||T2|| : 12.0886 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 | | -0.693592 | | 7 3 | 1 1 | 51 | | 0.693592 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.004170 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004985 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003947 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003947 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004170 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004985 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.004065 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004065 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007693 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.014171 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004246 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003918 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.003497 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012429 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003728 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005407 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005215 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003335 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003369 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010810 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005087 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004319 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005145 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003688 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003886 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003792 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003335 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003918 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003497 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005087 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003369 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004319 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005145 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003886 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006201 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.007693 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012429 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003728 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005407 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003688 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003792 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004752 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.014171 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004246 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010810 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005215 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003483 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003483 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003483 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003483 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003741 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011787 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003925 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004283 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004879 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003918 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003585 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004480 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003842 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003687 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005597 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003631 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005231 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006951 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003317 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005485 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004382 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004122 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003911 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003888 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004895 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004295 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.012579 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004577 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004089 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006004 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.008364 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011833 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003380 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004134 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004983 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004283 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003741 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011787 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003925 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004879 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003918 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003585 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004480 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003842 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003687 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005597 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003631 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005231 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006951 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003317 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003380 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004134 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004295 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005485 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004895 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004382 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004122 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003911 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011833 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003888 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012579 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004577 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004089 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006004 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008364 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004983 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005196 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006640 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003980 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006208 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004917 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004802 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007326 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003597 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005196 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006640 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003980 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006201 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006208 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004752 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003597 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004917 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004802 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003298 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204045 5.552358 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204045 5.552345 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.178490612854105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3620 % Double Excitation Contribution (+/-): 0.1616 % / 0.4764 % ||T1||/||T2|| : 12.4796 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 | | 0.690614 | | 7 3 | 1 1 | 51 | | 0.690614 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003224 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004303 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005040 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003994 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003994 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004303 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005040 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003224 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003967 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003967 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008673 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003405 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003332 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005472 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003409 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004275 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011273 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005226 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004269 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005225 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003409 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003332 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005226 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004275 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004269 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005225 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003312 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004142 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008673 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009171 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004509 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010436 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003405 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003272 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011273 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005472 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003947 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003756 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003947 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003756 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003765 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011604 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003223 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003856 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011604 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003856 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007270 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003269 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005346 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003798 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003365 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004454 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003750 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003681 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005730 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003247 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005360 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007270 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003303 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005646 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004547 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003204 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003940 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012231 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004564 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004267 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005762 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008100 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012015 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003204 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008111 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003940 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003444 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005035 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012015 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011604 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003856 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003765 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011604 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003223 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003856 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003269 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005346 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003798 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003365 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004454 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003750 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003681 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005730 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007270 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003247 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005360 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007270 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003303 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003204 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012015 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005646 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004547 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003204 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008111 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012015 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003940 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003940 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012231 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004564 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004267 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005762 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008100 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003444 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005035 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003409 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003409 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004142 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010436 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003272 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009171 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004509 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003195 ******************************************************************************* -------------------------- 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= 0.810554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2887686780 7.8577954457 2 0.6681617021 18.1816047896 3 0.7343217377 19.9819109370 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.093766881518135 @@ 6 2 -108.714373857471330 @@ 6 3 -108.648213821896917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3648 % Double Excitation Contribution : 7.6352 % ||T1||/||T2|| : 3.4781 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 | | 0.949060 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057987 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.167107 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104720 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.064113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.192213 Printed all double excitations greater than 0.055264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1214 % Double Excitation Contribution : 9.8786 % ||T1||/||T2|| : 3.0204 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 | | 0.912248 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.174604 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.070891 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.085079 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.068241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.189865 Printed all double excitations greater than 0.062860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.5929 % Double Excitation Contribution : 69.4071 % ||T1||/||T2|| : 0.6639 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 | | -0.123922 | | 5 2 | 1 1 | 25 | | 0.231662 | | 6 1 | 1 2 | 9 | | -0.458464 | | 6 1 | 1 3 | 17 | | 0.124284 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.588215 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.197996 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.484685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.110622 Printed all double excitations greater than 0.166622 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= 0.734322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289113 7.867156 2 0.669011 18.204704 3 0.736946 20.053325 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= 0.736946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289102 7.866868 2 0.668984 18.203987 3 0.736861 20.051009 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.645674517366729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4252 % Double Excitation Contribution : 7.5748 % ||T1||/||T2|| : 3.4931 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 | | 0.949370 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057804 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.166307 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104152 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192276 Printed all double excitations greater than 0.055045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3374 % Double Excitation Contribution : 9.6626 % ||T1||/||T2|| : 3.0576 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 | | 0.913742 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.170510 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.070787 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.084751 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.065741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.190092 Printed all double excitations greater than 0.062170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8403 % Double Excitation Contribution : 69.1597 % ||T1||/||T2|| : 0.6678 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 | | -0.125082 | | 5 2 | 1 1 | 25 | | 0.227020 | | 6 1 | 1 2 | 9 | | -0.462856 | | 6 1 | 1 3 | 17 | | 0.124125 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.587386 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.197137 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.483488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.111068 Printed all double excitations greater than 0.166325 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= 0.668984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289397 7.874902 2 0.669689 18.223176 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= 0.669689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289395 7.874829 2 0.669683 18.222994 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.712852831578161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4764 % Double Excitation Contribution : 7.5236 % ||T1||/||T2|| : 3.5059 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 | | 0.949633 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057658 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.165618 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.103671 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192329 Printed all double excitations greater than 0.054858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5099 % Double Excitation Contribution : 9.4901 % ||T1||/||T2|| : 3.0883 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 | | 0.914957 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.167165 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.070703 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.084464 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.190273 Printed all double excitations greater than 0.061612 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290882 7.915296 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290877 7.915172 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.091658346255159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7116 % Double Excitation Contribution : 7.2884 % ||T1||/||T2|| : 3.5666 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 | | 0.950842 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.056947 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.162478 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101429 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.192574 Printed all double excitations greater than 0.053994 ******************************************************************************* -------------------------- 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= 0.784744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2425119011 6.5990845157 2 0.6405946355 17.4314667499 3 0.6839059519 18.6100276198 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.140023658473154 @@ 6 2 -108.741940924031709 @@ 6 3 -108.698629607680829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3830 % Double Excitation Contribution (+/-): 0.2971 % / 1.3199 % ||T1||/||T2|| : 7.8002 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 | | 0.977498 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034557 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.061004 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032242 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4151 % Double Excitation Contribution (+/-): 0.3186 % / 2.2664 % ||T1||/||T2|| : 6.1389 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 | | 0.921649 | | 5 2 | 2 1 | 26 | | 0.197458 | | 5 2 | 3 1 | 27 | | 0.259227 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.087982 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.055659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3237 % Double Excitation Contribution (+/-): 15.3001 % / 67.3762 % ||T1||/||T2|| : 0.4578 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 | | 0.160425 | | 5 2 | 1 1 | 25 | | 0.203702 | | 6 1 | 1 2 | 9 | | -0.296922 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.495708 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.374354 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.593268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.083244 Printed all double excitations greater than 0.181853 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= 0.683906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242997 6.612294 2 0.641617 17.459295 3 0.687711 18.713569 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= 0.687711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242987 6.612008 2 0.641589 17.458528 3 0.687573 18.709817 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= 0.687573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242987 6.612018 2 0.641590 17.458556 3 0.687578 18.709942 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.694957814766099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3959 % Double Excitation Contribution (+/-): 0.2949 % / 1.3093 % ||T1||/||T2|| : 7.8319 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 | | 0.977547 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034472 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060639 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032060 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5225 % Double Excitation Contribution (+/-): 0.3058 % / 2.1717 % ||T1||/||T2|| : 6.2740 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 | | 0.921978 | | 5 2 | 3 1 | 27 | | 0.259549 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.084292 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.054914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1046 % Double Excitation Contribution (+/-): 15.1354 % / 67.7599 % ||T1||/||T2|| : 0.4542 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 | | 0.163070 | | 5 2 | 1 1 | 25 | | 0.187102 | | 6 1 | 1 2 | 9 | | -0.303247 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.495947 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.372157 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.596226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.082716 Printed all double excitations greater than 0.182094 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= 0.641590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243191 6.617565 2 0.642017 17.470160 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= 0.642017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243190 6.617535 2 0.642014 17.470083 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.740521820401980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4008 % Double Excitation Contribution (+/-): 0.2939 % / 1.3053 % ||T1||/||T2|| : 7.8442 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 | | 0.977566 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034443 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060510 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031974 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5646 % Double Excitation Contribution (+/-): 0.3010 % / 2.1344 % ||T1||/||T2|| : 6.3294 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 | | 0.922131 | | 5 2 | 3 1 | 27 | | 0.259636 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.082800 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.054599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031211 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244781 6.660830 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244778 6.660748 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.137757561519280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4422 % Double Excitation Contribution (+/-): 0.2866 % / 1.2712 % ||T1||/||T2|| : 7.9495 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 | | 0.977729 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034130 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059319 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031333 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024962 ******************************************************************************* -------------------------- 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= 0.810554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2887686780 7.8577954457 2 0.6681617021 18.1816047896 3 0.7343217377 19.9819109370 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.093766881518135 @@ 7 2 -108.714373857471330 @@ 7 3 -108.648213821896931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3648 % Double Excitation Contribution : 7.6352 % ||T1||/||T2|| : 3.4781 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 | | 0.949060 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057987 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104720 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.167107 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.064113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.192213 Printed all double excitations greater than 0.055264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1214 % Double Excitation Contribution : 9.8786 % ||T1||/||T2|| : 3.0204 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 | | 0.912248 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.174604 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.070891 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.068241 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.085079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.189865 Printed all double excitations greater than 0.062860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.5929 % Double Excitation Contribution : 69.4071 % ||T1||/||T2|| : 0.6639 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 | | -0.123922 | | 5 3 | 1 1 | 28 | | 0.231662 | | 7 1 | 1 2 | 9 | | -0.458464 | | 7 1 | 1 3 | 17 | | 0.124284 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.197996 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.588215 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.484685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.110622 Printed all double excitations greater than 0.166622 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= 0.734322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289113 7.867156 2 0.669011 18.204704 3 0.736946 20.053325 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= 0.736946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289102 7.866868 2 0.668984 18.203987 3 0.736861 20.051009 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.645674517366729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4252 % Double Excitation Contribution : 7.5748 % ||T1||/||T2|| : 3.4931 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 | | 0.949370 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057804 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104152 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.166307 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192276 Printed all double excitations greater than 0.055045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3374 % Double Excitation Contribution : 9.6626 % ||T1||/||T2|| : 3.0576 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 | | 0.913742 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.170510 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.070787 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.065741 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.084751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.190092 Printed all double excitations greater than 0.062170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8403 % Double Excitation Contribution : 69.1597 % ||T1||/||T2|| : 0.6678 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 | | -0.125082 | | 5 3 | 1 1 | 28 | | 0.227020 | | 7 1 | 1 2 | 9 | | -0.462856 | | 7 1 | 1 3 | 17 | | 0.124125 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.197137 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.587386 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.483488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.111068 Printed all double excitations greater than 0.166325 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= 0.668984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289397 7.874902 2 0.669689 18.223176 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= 0.669689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289395 7.874829 2 0.669683 18.222994 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.712852831578161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4764 % Double Excitation Contribution : 7.5236 % ||T1||/||T2|| : 3.5059 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 | | 0.949633 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057658 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.103671 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.165618 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192329 Printed all double excitations greater than 0.054858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5099 % Double Excitation Contribution : 9.4901 % ||T1||/||T2|| : 3.0883 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 | | 0.914957 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.167165 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.070703 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063689 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.084464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.190273 Printed all double excitations greater than 0.061612 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290882 7.915296 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290877 7.915172 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.091658346255173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7116 % Double Excitation Contribution : 7.2884 % ||T1||/||T2|| : 3.5666 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 | | 0.950842 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.056947 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101429 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.162478 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.192574 Printed all double excitations greater than 0.053994 ******************************************************************************* -------------------------- 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= 0.784744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2425119011 6.5990845157 2 0.6405946355 17.4314667499 3 0.6839059519 18.6100276198 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.140023658473154 @@ 7 2 -108.741940924031695 @@ 7 3 -108.698629607680843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3830 % Double Excitation Contribution (+/-): 0.2971 % / 1.3199 % ||T1||/||T2|| : 7.8002 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 | | 0.977498 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032242 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.061004 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034557 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4151 % Double Excitation Contribution (+/-): 0.3186 % / 2.2664 % ||T1||/||T2|| : 6.1389 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 | | 0.921649 | | 5 3 | 2 1 | 29 | | 0.197458 | | 5 3 | 3 1 | 30 | | 0.259227 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.087982 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.055659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3237 % Double Excitation Contribution (+/-): 15.3001 % / 67.3762 % ||T1||/||T2|| : 0.4578 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 | | 0.160425 | | 5 3 | 1 1 | 28 | | 0.203702 | | 7 1 | 1 2 | 9 | | -0.296922 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.374354 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.495708 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.593268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.083244 Printed all double excitations greater than 0.181853 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= 0.683906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242997 6.612294 2 0.641617 17.459295 3 0.687711 18.713569 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= 0.687711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242987 6.612008 2 0.641589 17.458528 3 0.687573 18.709817 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= 0.687573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242987 6.612018 2 0.641590 17.458556 3 0.687578 18.709942 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.694957814766099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3959 % Double Excitation Contribution (+/-): 0.2949 % / 1.3093 % ||T1||/||T2|| : 7.8319 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 | | 0.977547 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032060 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060639 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034472 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5225 % Double Excitation Contribution (+/-): 0.3058 % / 2.1717 % ||T1||/||T2|| : 6.2740 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 | | 0.921978 | | 5 3 | 3 1 | 30 | | 0.259549 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.084292 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.054914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1046 % Double Excitation Contribution (+/-): 15.1354 % / 67.7599 % ||T1||/||T2|| : 0.4542 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 | | 0.163070 | | 5 3 | 1 1 | 28 | | 0.187102 | | 7 1 | 1 2 | 9 | | -0.303247 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.372157 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.495947 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.596226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.082716 Printed all double excitations greater than 0.182094 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= 0.641590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243191 6.617565 2 0.642017 17.470160 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= 0.642017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243190 6.617535 2 0.642014 17.470083 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.740521820401966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4008 % Double Excitation Contribution (+/-): 0.2939 % / 1.3053 % ||T1||/||T2|| : 7.8442 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 | | 0.977566 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031974 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060510 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034443 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5646 % Double Excitation Contribution (+/-): 0.3010 % / 2.1344 % ||T1||/||T2|| : 6.3294 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 | | 0.922131 | | 5 3 | 3 1 | 30 | | 0.259636 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.082800 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.054599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031211 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244781 6.660830 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244778 6.660748 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.137757561519294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4422 % Double Excitation Contribution (+/-): 0.2866 % / 1.2712 % ||T1||/||T2|| : 7.9495 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 | | 0.977729 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031333 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059319 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034130 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024962 ******************************************************************************* -------------------------- 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= 0.909437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2834584275 7.7132961796 2 0.3002179799 8.1693467971 3 0.8886613124 24.1817044050 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.099077131999763 @@ 8 2 -109.082317579674097 @@ 8 3 -108.493874247123316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3803 % Double Excitation Contribution : 2.6197 % ||T1||/||T2|| : 6.0969 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 | | -0.689739 | | 7 2 | 1 1 | 10 | | 0.689739 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007373 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007373 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.007507 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.009379 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.007507 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.009379 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007392 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012329 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.006983 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007392 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013016 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008113 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021953 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015404 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009544 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.016456 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022968 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007954 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009544 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014671 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014336 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013016 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008113 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.016456 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022968 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007954 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009544 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021953 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015404 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009544 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014671 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012329 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.006983 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014336 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006513 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006513 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023084 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007611 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023084 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007611 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009392 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008123 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009208 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007478 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007597 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010997 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014185 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014185 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008581 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008581 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006498 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.009846 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.009846 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008193 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008193 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007928 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024138 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006498 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007928 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010528 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024138 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023084 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007611 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023084 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007611 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014185 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009392 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008123 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009208 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007478 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007597 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010997 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014185 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006498 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.009846 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008193 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006498 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008581 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008581 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.009846 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008193 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024138 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024138 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007928 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007928 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010528 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013016 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011123 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009544 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010353 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.006502 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007400 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008113 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016719 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006650 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010443 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.008079 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007546 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014671 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018726 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018687 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009544 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010225 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.006502 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007400 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008113 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011123 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013016 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009544 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018687 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009544 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010443 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018726 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016719 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.008079 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007546 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014671 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006650 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010225 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.006474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8211 % Double Excitation Contribution : 4.1789 % ||T1||/||T2|| : 4.7885 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 | | 0.685651 | | 7 2 | 1 1 | 10 | | 0.685651 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.069835 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.052915 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.069835 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.052915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4169 % Double Excitation Contribution : 22.5831 % ||T1||/||T2|| : 1.8515 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 | | 0.615905 | | 7 2 | 2 1 | 11 | | 0.615885 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.117623 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.117620 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.139799 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.139795 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.131462 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.113159 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.112760 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.113164 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.131465 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.112763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.175974 Printed all double excitations greater than 0.095043 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.888661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283745 7.721092 2 0.300526 8.177732 3 0.888961 24.189871 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.888961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283741 7.720986 2 0.300522 8.177617 3 0.888957 24.189762 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.493578119191341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3793 % Double Excitation Contribution : 2.6207 % ||T1||/||T2|| : 6.0957 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 | | -0.689726 | | 7 2 | 1 1 | 10 | | 0.689726 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007375 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007375 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.007510 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.009386 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.007510 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.009386 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007397 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012328 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.006988 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007397 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013014 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008112 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021980 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015444 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009543 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.016477 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023001 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007969 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009543 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014669 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014335 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013014 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008112 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.016477 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023001 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007969 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009543 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021980 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015444 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009543 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014669 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012328 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.006988 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014335 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006520 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006520 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023080 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007611 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023080 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007611 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009389 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008119 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009209 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007478 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007597 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010997 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014184 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014184 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008580 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008580 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006498 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.009847 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.009847 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008194 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008194 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007928 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024136 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006498 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007928 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010526 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024136 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023080 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007611 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023080 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007611 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014184 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009389 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008119 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009209 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007478 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007597 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010997 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014184 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006498 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.009847 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008194 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006498 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008580 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008580 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.009847 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008194 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024136 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024136 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007928 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007928 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010526 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013014 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011164 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009543 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010345 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.006488 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007390 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008112 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016708 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006648 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010439 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.008066 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007534 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014669 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018715 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018721 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009543 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010218 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.006488 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007390 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008112 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011164 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013014 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009543 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018721 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009543 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010439 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018715 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016708 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.008066 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007534 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014669 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006648 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010218 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.006475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8260 % Double Excitation Contribution : 4.1740 % ||T1||/||T2|| : 4.7914 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 | | 0.685656 | | 7 2 | 1 1 | 10 | | 0.685656 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.069642 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.052860 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.069643 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.052860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195781 Printed all double excitations greater than 0.040861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6931 % Double Excitation Contribution : 22.3069 % ||T1||/||T2|| : 1.8663 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 | | 0.616926 | | 7 2 | 2 1 | 11 | | 0.616913 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.117605 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.117604 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.138673 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.138671 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.131460 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.112225 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.112685 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.112231 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.131462 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.112686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.176287 Printed all double excitations greater than 0.094460 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= 0.300522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289729 7.883925 2 0.306944 8.352363 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= 0.306944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289682 7.882650 2 0.306890 8.350910 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.075645259503560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3644 % Double Excitation Contribution : 2.6356 % ||T1||/||T2|| : 6.0780 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 | | -0.689415 | | 7 2 | 1 1 | 10 | | 0.689415 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007432 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007432 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.007579 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.009456 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.007579 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.009456 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007439 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012316 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007059 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007439 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012949 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008042 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.022634 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.016149 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009511 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.016961 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023537 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008233 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009511 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014590 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014372 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012949 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008042 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.016961 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023537 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008233 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009511 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.022634 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.016149 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009511 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014590 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012316 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007059 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014372 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006609 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006609 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022971 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007602 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022971 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007602 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009275 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007975 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009184 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007462 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007588 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010970 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014088 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014088 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008560 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008560 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006498 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.009859 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.009859 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008209 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008209 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007917 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024028 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006498 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007917 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010496 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024028 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022971 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007602 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022971 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007602 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014088 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009275 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007975 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009184 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007462 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007588 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010970 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014088 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006498 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.009859 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008209 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006498 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008560 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008560 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.009859 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008209 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024028 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024028 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007917 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007917 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010496 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012949 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011968 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009511 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010182 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007112 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008042 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016491 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006600 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010348 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.007727 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007168 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014590 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018547 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019357 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009511 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010045 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007112 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008042 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011968 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012949 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009511 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019357 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009511 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010348 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018547 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016491 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.007727 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007168 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014590 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006600 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010045 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.006494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9239 % Double Excitation Contribution : 4.0761 % ||T1||/||T2|| : 4.8511 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 | | 0.685759 | | 7 2 | 1 1 | 10 | | 0.685759 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.065823 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.051746 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.065823 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.051746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040379 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289810 7.886143 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289809 7.886118 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.092726062846793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3643 % Double Excitation Contribution : 2.6357 % ||T1||/||T2|| : 6.0779 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 | | -0.689412 | | 7 2 | 1 1 | 10 | | 0.689412 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007433 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007433 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.007579 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.009459 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.007579 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.009459 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007440 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012316 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007059 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007440 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012949 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008041 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.022642 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.016152 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009511 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.016965 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023541 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008238 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009511 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014590 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014372 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012949 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008041 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.016965 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023541 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008238 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009511 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.022642 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.016152 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009511 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014590 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012316 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007059 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014372 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006612 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006612 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022970 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007602 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022970 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007602 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009273 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007973 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009182 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007461 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007588 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010969 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014086 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014086 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008558 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008558 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006499 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.009859 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.009859 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008209 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008209 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007917 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024028 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006499 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007917 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010497 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024028 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022970 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007602 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022970 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007602 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014086 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009273 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007973 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009182 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007461 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007588 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010969 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014086 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006499 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.009859 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008209 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006499 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008558 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008558 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.009859 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008209 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024028 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024028 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007917 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007917 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010497 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012949 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011972 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009511 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010179 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007106 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008041 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016487 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006600 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010347 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.007726 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007165 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014590 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018543 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019361 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009511 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010042 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007106 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008041 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011972 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012949 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009511 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019361 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009511 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010347 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018543 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016487 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.007726 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007165 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014590 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006600 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010042 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.006494 ******************************************************************************* -------------------------- 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= 0.815914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2463937218 6.7047142312 2 0.2758506108 7.5062769550 3 0.7050211338 19.1846009477 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.136141837735948 @@ 8 2 -109.106684948752076 @@ 8 3 -108.677514425758901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3141 % Double Excitation Contribution (+/-): 0.1105 % / 0.5754 % ||T1||/||T2|| : 12.0327 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 | | 0.693812 | | 7 2 | 1 1 | 10 | | 0.693812 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004041 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004041 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004152 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004965 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004152 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.004965 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003938 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007091 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003938 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003346 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006422 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006933 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011907 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009351 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003550 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003776 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003346 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006485 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011907 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004869 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009351 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003550 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006422 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006933 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007091 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003776 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003451 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003450 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003451 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003450 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011869 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003933 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003782 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004295 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004932 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003977 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003602 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004486 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003846 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003699 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005610 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007017 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003672 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005311 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004314 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012798 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004632 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005467 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004372 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003372 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004144 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.004907 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004124 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004312 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.006141 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008477 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004835 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003926 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003897 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005001 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011919 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003782 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004295 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011869 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003933 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007017 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004932 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003977 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003602 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004486 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003846 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003699 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005610 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003672 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005311 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.005467 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.004907 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004372 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004124 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003372 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004314 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003926 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004144 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004835 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011919 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003897 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012798 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004632 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004312 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.006141 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008477 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005001 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005226 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006682 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005157 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004924 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004383 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005220 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003542 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004021 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005133 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005270 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005449 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004019 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003627 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007374 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009118 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006200 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005164 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003542 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004021 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006485 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004869 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005157 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005226 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006682 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004924 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005449 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006200 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005270 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009118 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005133 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004019 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003627 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007374 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005164 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004383 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7908 % Double Excitation Contribution (+/-): 0.1355 % / 1.0737 % ||T1||/||T2|| : 9.0388 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 | | 0.694353 | | 7 2 | 1 1 | 10 | | -0.694353 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035591 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.026849 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035591 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.026849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0424 % Double Excitation Contribution (+/-): 0.6491 % / 97.3085 % ||T1||/||T2|| : 0.1444 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 | | 0.071666 | | 8 1 | 1 3 | 7 | | -0.117771 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.679269 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.679269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.028582 Printed all double excitations greater than 0.197947 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= 0.705021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247392 6.731892 2 0.277130 7.541102 3 0.708780 19.286874 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= 0.708780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247363 6.731079 2 0.277095 7.540140 3 0.708655 19.283489 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= 0.708655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247364 6.731106 2 0.277096 7.540172 3 0.708659 19.283596 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.673876433361997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3153 % Double Excitation Contribution (+/-): 0.1100 % / 0.5746 % ||T1||/||T2|| : 12.0440 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 | | 0.693759 | | 7 2 | 1 1 | 10 | | 0.693759 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004047 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004047 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004158 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004970 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004158 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.004970 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003940 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007079 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003940 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003344 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006461 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006986 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011913 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009387 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003565 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003777 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003344 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006420 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011913 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004840 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009387 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003565 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006461 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006986 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007079 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003777 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003460 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003459 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003460 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003459 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011850 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003931 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003773 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004293 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004921 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003964 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003599 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004485 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003846 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003696 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005607 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007001 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003662 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005295 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003313 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004310 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012746 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004619 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005471 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004375 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003374 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004142 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.004905 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004125 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004258 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.006108 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008451 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004827 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003923 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003895 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004997 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011899 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003773 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004293 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011850 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003931 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007001 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004921 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003964 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003599 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004485 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003846 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003696 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005607 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003662 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005295 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003313 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.005471 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.004905 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004375 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004125 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003374 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004310 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003923 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004142 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004827 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011899 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003895 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012746 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004619 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004258 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.006108 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008451 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004997 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005220 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006673 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005211 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004922 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004370 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005203 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003508 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004011 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005115 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005257 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005362 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.003996 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003597 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007364 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009089 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006252 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005150 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003508 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004011 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006420 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004840 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005211 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005220 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006673 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004922 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005362 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006252 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005257 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009089 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005115 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.003996 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003597 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007364 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005150 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004370 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8006 % Double Excitation Contribution (+/-): 0.1349 % / 1.0645 % ||T1||/||T2|| : 9.0762 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 | | 0.694333 | | 7 2 | 1 1 | 10 | | -0.694333 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035092 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.026710 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035092 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.026710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0757 % Double Excitation Contribution (+/-): 0.6440 % / 97.2803 % ||T1||/||T2|| : 0.1456 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 | | 0.072608 | | 8 1 | 1 3 | 7 | | -0.118564 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.679115 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.679115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.028815 Printed all double excitations greater than 0.197913 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= 0.277096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250369 6.812892 2 0.280937 7.644692 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= 0.280937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250349 6.812339 2 0.280913 7.644034 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.101622454237386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3200 % Double Excitation Contribution (+/-): 0.1083 % / 0.5716 % ||T1||/||T2|| : 12.0858 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 | | 0.693600 | | 7 2 | 1 1 | 10 | | 0.693600 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004064 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004064 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004170 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004985 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004170 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.004985 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003947 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007039 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003947 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003336 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006571 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007118 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011927 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009469 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003603 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003780 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003336 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006213 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011927 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004756 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009469 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003603 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006571 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007118 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007039 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003780 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003482 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003482 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003482 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003482 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011790 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003925 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003743 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004284 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004881 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003921 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003586 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004481 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003842 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003688 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005598 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006954 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003633 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005235 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003317 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004296 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012588 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004579 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005484 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004382 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003379 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004135 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.004896 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004122 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004098 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.006009 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008368 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004803 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003912 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003888 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004984 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011836 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003743 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004284 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011790 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003925 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006954 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004881 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003921 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003586 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004481 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003842 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003688 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005598 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003633 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005235 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003317 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.005484 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.004896 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004382 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004122 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003379 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004296 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003912 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004135 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004803 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011836 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003888 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012588 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004579 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004098 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.006009 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008368 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004984 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005198 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006641 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005348 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004917 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004322 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005148 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003377 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003982 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005055 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005217 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005106 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.003922 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003502 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007328 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008994 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006383 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005091 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003377 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003982 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006213 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004756 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005348 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005198 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006641 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004917 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005106 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006383 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005217 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008994 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005055 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.003922 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003502 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007328 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005091 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004322 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8302 % Double Excitation Contribution (+/-): 0.1329 % / 1.0369 % ||T1||/||T2|| : 9.1914 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 | | 0.694280 | | 7 2 | 1 1 | 10 | | -0.694280 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.033649 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.026282 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.033649 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.026282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250522 6.817046 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250521 6.817021 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.132014631096254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3203 % Double Excitation Contribution (+/-): 0.1082 % / 0.5714 % ||T1||/||T2|| : 12.0885 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 | | 0.693594 | | 7 2 | 1 1 | 10 | | 0.693594 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004065 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004065 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004170 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004986 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004170 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.004986 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003948 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007037 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003948 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003335 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006575 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007124 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011927 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009472 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003605 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003779 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003335 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006201 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011927 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004753 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009472 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003605 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006575 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007124 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007037 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003779 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003482 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003483 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003482 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003483 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011787 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003925 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003741 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004283 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004879 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003919 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003585 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004481 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003841 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003687 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005597 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006952 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003631 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005232 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003318 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004294 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012581 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004577 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005486 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004382 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003379 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004134 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.004895 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004121 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004091 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.006005 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008365 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004802 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003911 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003888 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004983 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011834 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003741 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004283 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011787 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003925 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006952 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004879 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003919 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003585 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004481 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003841 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003687 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005597 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003631 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005232 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003318 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.005486 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.004895 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004382 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004121 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003379 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004294 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003911 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004134 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004802 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011834 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003888 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012581 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004577 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004091 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.006005 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008365 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004983 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005196 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006640 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005354 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004917 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004319 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005144 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003371 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003980 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005051 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005215 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005093 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.003920 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003498 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007326 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008988 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006389 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005087 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003371 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003980 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006201 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004753 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005354 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005196 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006640 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004917 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005093 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006389 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005215 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008988 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005051 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.003920 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003498 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007326 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005087 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004319 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003298 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9294136322 Total MP2 energy: -109.3711933358 Total CC2 energy: -109.3827623360 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6538889 | 17.79322 | 143512.016 | 94.05 | | ^1Ag | 2 | 0.7849300 | 21.35903 | 172272.227 | 95.23 | | ^1Ag | 3 | 0.7941736 | 21.61056 | 174300.962 | 90.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6154346 | 16.74683 | 135072.280 | 98.14 | | ^3Ag | 2 | 0.7435435 | 20.23285 | 163188.930 | 98.66 | | ^3Ag | 3 | 0.7738228 | 21.05679 | 169834.475 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4936387 | 13.43259 | 108341.177 | 90.47 | | ^1B3u | 2 | 0.6887874 | 18.74286 | 151171.362 | 96.78 | | ^1B3u | 3 | 0.7561036 | 20.57463 | 165945.564 | 94.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4030948 | 10.96877 | 88469.086 | 98.02 | | ^3B3u | 2 | 0.6628350 | 18.03666 | 145475.464 | 99.05 | | ^3B3u | 3 | 0.7482677 | 20.36140 | 164225.777 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4936387 | 13.43259 | 108341.177 | 90.47 | | ^1B2u | 2 | 0.6887874 | 18.74286 | 151171.362 | 96.78 | | ^1B2u | 3 | 0.7561036 | 20.57463 | 165945.564 | 94.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4030948 | 10.96877 | 88469.086 | 98.02 | | ^3B2u | 2 | 0.6628350 | 18.03666 | 145475.464 | 99.05 | | ^3B2u | 3 | 0.7482677 | 20.36140 | 164225.777 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7949614 | 21.63200 | 174473.867 | 95.29 | | ^1B1g | 2 | 0.8001516 | 21.77323 | 175612.978 | 95.75 | | ^1B1g | 3 | 1.2066527 | 32.83469 | 264829.651 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7840905 | 21.33619 | 172087.978 | 98.85 | | ^3B1g | 2 | 0.8004411 | 21.78111 | 175676.510 | 98.67 | | ^3B1g | 3 | 1.2023871 | 32.71862 | 263893.464 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3368105 | 9.16508 | 73921.360 | 97.64 | | ^1B1u | 2 | 0.5161670 | 14.04562 | 113285.567 | 97.21 | | ^1B1u | 3 | 0.6536002 | 17.78536 | 143448.651 | 94.32 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2325338 | 6.32757 | 51035.271 | 99.48 | | ^3B1u | 2 | 0.2750161 | 7.48357 | 60359.064 | 99.45 | | ^3B1u | 3 | 0.6178371 | 16.81220 | 135599.573 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2970377 | 8.08281 | 65192.249 | 94.89 | | ^1B2g | 2 | 0.7050663 | 19.18583 | 154744.160 | 96.66 | | ^1B2g | 3 | 0.8830549 | 24.02915 | 193808.139 | 90.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2541746 | 6.91644 | 55784.874 | 98.68 | | ^3B2g | 2 | 0.6745901 | 18.35653 | 148055.409 | 99.12 | | ^3B2g | 3 | 0.8542728 | 23.24594 | 187491.196 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2970377 | 8.08281 | 65192.249 | 94.89 | | ^1B3g | 2 | 0.7050663 | 19.18583 | 154744.160 | 96.66 | | ^1B3g | 3 | 0.8830549 | 24.02915 | 193808.139 | 90.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2541746 | 6.91644 | 55784.874 | 98.68 | | ^3B3g | 2 | 0.6745901 | 18.35653 | 148055.409 | 99.12 | | ^3B3g | 3 | 0.8542728 | 23.24594 | 187491.196 | 98.41 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3138411 | 8.54005 | 68880.156 | 98.03 | | ^1Au | 2 | 0.3368104 | 9.16508 | 73921.337 | 97.64 | | ^1Au | 3 | 0.9388753 | 25.54810 | 206059.307 | 94.88 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2750160 | 7.48357 | 60359.044 | 99.45 | | ^3Au | 2 | 0.3119572 | 8.48879 | 68466.696 | 99.27 | | ^3Au | 3 | 0.9300991 | 25.30928 | 204133.164 | 98.65 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7288734712 2 ^1Ag -108.5978323097 3 ^1Ag -108.5885887107 1 ^3Ag -108.7673277414 2 ^3Ag -108.6392188529 3 ^3Ag -108.6089395228 1 ^1B3u -108.8891236077 2 ^1B3u -108.6939749221 3 ^1B3u -108.6266587076 1 ^3B3u -108.9796675149 2 ^3B3u -108.7199273465 3 ^3B3u -108.6344946327 1 ^1B2u -108.8891236077 2 ^1B2u -108.6939749221 3 ^1B2u -108.6266587076 1 ^3B2u -108.9796675149 2 ^3B2u -108.7199273465 3 ^3B2u -108.6344946327 1 ^1B1g -108.5878008992 2 ^1B1g -108.5826107273 3 ^1B1g -108.1761096489 1 ^3B1g -108.5986718077 2 ^3B1g -108.5823212526 3 ^3B1g -108.1803752312 1 ^1B1u -109.0459518353 2 ^1B1u -108.8665953064 3 ^1B1u -108.7291621840 1 ^3B1u -109.1502285275 2 ^3B1u -109.1077462040 3 ^3B1u -108.7649252175 1 ^1B2g -109.0857245891 2 ^1B2g -108.6776960584 3 ^1B2g -108.4997074696 1 ^3B2g -109.1285877444 2 ^3B2g -108.7081722518 3 ^3B2g -108.5284895823 1 ^1B3g -109.0857245891 2 ^1B3g -108.6776960584 3 ^1B3g -108.4997074696 1 ^3B3g -109.1285877444 2 ^3B3g -108.7081722518 3 ^3B3g -108.5284895823 1 ^1Au -109.0689212521 2 ^1Au -109.0459519392 3 ^1Au -108.4438870429 1 ^3Au -109.1077462946 2 ^3Au -109.0708051138 3 ^3Au -108.4526631979 Total SCF energy: -108.9294136322 Total RSTAR energy: -109.3827623360 Total CCSD energy: -109.3566539608 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5972027 | 16.25071 | 131070.835 | 2.80 | | ^1Ag | 2 | 0.6613514 | 17.99629 | 145149.864 | 92.26 | | ^1Ag | 3 | 0.7468925 | 20.32398 | 163923.960 | 12.53 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6221400 | 16.92929 | 136543.939 | 98.40 | | ^3Ag | 2 | 0.7325098 | 19.93261 | 160767.323 | 97.00 | | ^3Ag | 3 | 0.7570637 | 20.60075 | 166156.270 | 96.48 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4745041 | 12.91191 | 104141.606 | 79.49 | | ^1B3u | 2 | 0.6723245 | 18.29488 | 147558.167 | 94.77 | | ^1B3u | 3 | 0.7054790 | 19.19706 | 154834.751 | 20.54 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3961927 | 10.78095 | 86954.238 | 97.51 | | ^3B3u | 2 | 0.6234508 | 16.96496 | 136831.632 | 12.06 | | ^3B3u | 3 | 0.6472844 | 17.61351 | 142062.511 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4745041 | 12.91191 | 104141.606 | 79.49 | | ^1B2u | 2 | 0.6723245 | 18.29488 | 147558.167 | 94.77 | | ^1B2u | 3 | 0.7054790 | 19.19706 | 154834.751 | 20.54 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3961927 | 10.78095 | 86954.238 | 97.51 | | ^3B2u | 2 | 0.6234508 | 16.96496 | 136831.632 | 12.06 | | ^3B2u | 3 | 0.6472844 | 17.61351 | 142062.511 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6617183 | 18.00627 | 145230.377 | 0.02 | | ^1B1g | 2 | 0.7211549 | 19.62362 | 158275.194 | 33.84 | | ^1B1g | 3 | 0.7304393 | 19.87626 | 160312.885 | 10.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5970767 | 16.24728 | 131043.190 | 1.08 | | ^3B1g | 2 | 0.6548005 | 17.81803 | 143712.107 | 5.95 | | ^3B1g | 3 | 0.7034918 | 19.14298 | 154398.592 | 0.99 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3135364 | 8.53176 | 68813.286 | 96.24 | | ^1B1u | 2 | 0.5156966 | 14.03282 | 113182.320 | 96.51 | | ^1B1u | 3 | 0.6634833 | 18.05430 | 145617.758 | 94.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2022456 | 5.50338 | 44387.785 | 99.42 | | ^3B1u | 2 | 0.2518872 | 6.85420 | 55282.844 | 99.36 | | ^3B1u | 3 | 0.6204635 | 16.88367 | 136176.004 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2938012 | 7.99474 | 64481.911 | 94.17 | | ^1B2g | 2 | 0.6854217 | 18.65127 | 150432.681 | 94.27 | | ^1B2g | 3 | 0.8105537 | 22.05629 | 177895.974 | 48.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2468946 | 6.71834 | 54187.102 | 98.71 | | ^3B2g | 2 | 0.6549030 | 17.82082 | 143734.601 | 98.65 | | ^3B2g | 3 | 0.7847439 | 21.35397 | 172231.385 | 41.12 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2938012 | 7.99474 | 64481.911 | 94.17 | | ^1B3g | 2 | 0.6854217 | 18.65127 | 150432.681 | 94.27 | | ^1B3g | 3 | 0.8105537 | 22.05629 | 177895.974 | 48.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2468946 | 6.71834 | 54187.102 | 98.71 | | ^3B3g | 2 | 0.6549030 | 17.82082 | 143734.601 | 98.65 | | ^3B3g | 3 | 0.7847439 | 21.35397 | 172231.385 | 41.12 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2947766 | 8.02128 | 64695.977 | 97.39 | | ^1Au | 2 | 0.3135364 | 8.53176 | 68813.286 | 96.24 | | ^1Au | 3 | 0.9094368 | 24.74704 | 199598.314 | 87.36 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2518871 | 6.85420 | 55282.832 | 99.36 | | ^3Au | 2 | 0.2868940 | 7.80678 | 62965.957 | 98.98 | | ^3Au | 3 | 0.8159136 | 22.20214 | 179072.339 | 3.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7594512886 2 ^1Ag -108.6953025132 3 ^1Ag -108.6097614349 1 ^3Ag -108.7345139905 2 ^3Ag -108.6241441329 3 ^3Ag -108.5995902817 1 ^1B3u -108.8821498856 2 ^1B3u -108.6843294767 3 ^1B3u -108.6511749179 1 ^3B3u -108.9604612991 2 ^3B3u -108.7332031651 3 ^3B3u -108.7093695279 1 ^1B2u -108.8821498856 2 ^1B2u -108.6843294767 3 ^1B2u -108.6511749179 1 ^3B2u -108.9604612991 2 ^3B2u -108.7332031651 3 ^3B2u -108.7093695279 1 ^1B1g -108.6949356675 2 ^1B1g -108.6354991083 3 ^1B1g -108.6262147053 1 ^3B1g -108.7595772481 2 ^3B1g -108.7018534150 3 ^3B1g -108.6531622072 1 ^1B1u -109.0431175556 2 ^1B1u -108.8409573616 3 ^1B1u -108.6931706322 1 ^3B1u -109.1544083304 2 ^3B1u -109.1047667881 3 ^3B1u -108.7361904287 1 ^1B2g -109.0628527538 2 ^1B2g -108.6712322253 3 ^1B2g -108.5461002539 1 ^3B2g -109.1097593575 2 ^3B2g -108.7017509272 3 ^3B2g -108.5719100245 1 ^1B3g -109.0628527538 2 ^1B3g -108.6712322253 3 ^1B3g -108.5461002539 1 ^3B3g -109.1097593575 2 ^3B3g -108.7017509272 3 ^3B3g -108.5719100245 1 ^1Au -109.0618773990 2 ^1Au -109.0431175593 3 ^1Au -108.4472171193 1 ^3Au -109.1047668430 2 ^3Au -109.0697599504 3 ^3Au -108.5407403434 Total SCF energy: -108.9294136322 Total RSTAR energy: -109.3566539608 Total CC3 energy: -109.3825355595 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5118881 | 13.92918 | 112346.449 | 1.38 | | ^1Ag | 2 | 0.6305305 | 17.15761 | 138385.444 | 26.54 | | ^1Ag | 3 | 0.6610911 | 17.98920 | 145092.724 | 85.13 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6155555 | 16.75012 | 135098.819 | 97.95 | | ^3Ag | 2 | 0.6790627 | 18.47824 | 149037.028 | 33.06 | | ^3Ag | 3 | 0.7339654 | 19.97221 | 161086.782 | 96.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4538089 | 12.34877 | 99599.532 | 62.47 | | ^1B3u | 2 | 0.6049755 | 16.46222 | 132776.773 | 28.33 | | ^1B3u | 3 | 0.6489177 | 17.65795 | 142420.968 | 36.59 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3921951 | 10.67217 | 86076.874 | 95.86 | | ^3B3u | 2 | 0.5208748 | 14.17372 | 114318.793 | 3.67 | | ^3B3u | 3 | 0.5722746 | 15.57238 | 125599.748 | 12.25 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4538089 | 12.34877 | 99599.532 | 62.47 | | ^1B2u | 2 | 0.6049755 | 16.46222 | 132776.773 | 28.33 | | ^1B2u | 3 | 0.6489177 | 17.65795 | 142420.968 | 36.59 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3921951 | 10.67217 | 86076.874 | 95.86 | | ^3B2u | 2 | 0.5208748 | 14.17372 | 114318.793 | 3.67 | | ^3B2u | 3 | 0.5722746 | 15.57238 | 125599.748 | 12.25 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5813731 | 15.81997 | 127596.638 | 0.02 | | ^1B1g | 2 | 0.6103805 | 16.60930 | 133963.023 | 0.41 | | ^1B1g | 3 | 0.6507823 | 17.70869 | 142830.196 | 0.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5146208 | 14.00354 | 112946.201 | 0.55 | | ^3B1g | 2 | 0.5642540 | 15.35413 | 123839.432 | 1.63 | | ^3B1g | 3 | 0.5909065 | 16.07938 | 129688.977 | 0.91 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3068916 | 8.35095 | 67354.922 | 95.92 | | ^1B1u | 2 | 0.4768421 | 12.97553 | 104654.751 | 96.27 | | ^1B1u | 3 | 0.6549563 | 17.82227 | 143746.290 | 92.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2040449 | 5.55235 | 44782.689 | 99.36 | | ^3B1u | 2 | 0.2505209 | 6.81702 | 54982.977 | 99.32 | | ^3B1u | 3 | 0.6124846 | 16.66656 | 134424.841 | 96.91 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2908772 | 7.91517 | 63840.169 | 92.71 | | ^1B2g | 2 | 0.6696827 | 18.22299 | 146978.368 | 90.51 | | ^1B2g | 3 | 0.7368610 | 20.05101 | 161722.304 | 30.84 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2447780 | 6.66075 | 53722.560 | 98.44 | | ^3B2g | 2 | 0.6420137 | 17.47008 | 140905.727 | 97.56 | | ^3B2g | 3 | 0.6875777 | 18.70994 | 150905.871 | 17.10 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2908772 | 7.91517 | 63840.169 | 92.71 | | ^1B3g | 2 | 0.6696827 | 18.22299 | 146978.368 | 90.51 | | ^1B3g | 3 | 0.7368610 | 20.05101 | 161722.304 | 30.84 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2447780 | 6.66075 | 53722.560 | 98.44 | | ^3B3g | 2 | 0.6420137 | 17.47008 | 140905.727 | 97.56 | | ^3B3g | 3 | 0.6875777 | 18.70994 | 150905.871 | 17.10 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2898095 | 7.88612 | 63605.832 | 97.36 | | ^1Au | 2 | 0.3068903 | 8.35091 | 67354.635 | 95.92 | | ^1Au | 3 | 0.8889574 | 24.18976 | 195103.605 | 77.69 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2505209 | 6.81702 | 54982.988 | 99.32 | | ^3Au | 2 | 0.2809131 | 7.64403 | 61653.300 | 98.83 | | ^3Au | 3 | 0.7086591 | 19.28360 | 155532.699 | 2.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8706474683 2 ^1Ag -108.7520050746 3 ^1Ag -108.7214444610 1 ^3Ag -108.7669800407 2 ^3Ag -108.7034728907 3 ^3Ag -108.6485701699 1 ^1B3u -108.9287266946 2 ^1B3u -108.7775600602 3 ^1B3u -108.7336178774 1 ^3B3u -108.9903404612 2 ^3B3u -108.8616608068 3 ^3B3u -108.8102609925 1 ^1B2u -108.9287266946 2 ^1B2u -108.7775600602 3 ^1B2u -108.7336178774 1 ^3B2u -108.9903404612 2 ^3B2u -108.8616608068 3 ^3B2u -108.8102609925 1 ^1B1g -108.8011624938 2 ^1B1g -108.7721551080 3 ^1B1g -108.7317532971 1 ^3B1g -108.8679147956 2 ^3B1g -108.8182815824 3 ^3B1g -108.7916290954 1 ^1B1u -109.0756439490 2 ^1B1u -108.9056934247 3 ^1B1u -108.7275792655 1 ^3B1u -109.1784906129 2 ^3B1u -109.1320146801 3 ^3B1u -108.7700509134 1 ^1B2g -109.0916583463 2 ^1B2g -108.7128528316 3 ^1B2g -108.6456745174 1 ^3B2g -109.1377575615 2 ^3B2g -108.7405218204 3 ^3B2g -108.6949578148 1 ^1B3g -109.0916583463 2 ^1B3g -108.7128528316 3 ^1B3g -108.6456745174 1 ^3B3g -109.1377575615 2 ^3B3g -108.7405218204 3 ^3B3g -108.6949578148 1 ^1Au -109.0927260628 2 ^1Au -109.0756452595 3 ^1Au -108.4935781192 1 ^3Au -109.1320146311 2 ^3Au -109.1016224542 3 ^3Au -108.6738764334 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12418.974 3653.719 Date and time (Linux) : Wed Oct 9 09:34:17 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 27 minutes 0 seconds Total wall time used in DALTON: 1 hour 0 minutes 54 seconds Date and time (Linux) : Wed Oct 9 09:34:17 2019 Host name : nazare087.cluster