************************************************************************ *************** 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 09:27:03 2019 Host name : nazare073.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=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 0.35 seconds Total CPU time used in HERMIT: 0.38 seconds Total wall time used in HERMIT: 0.11 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 09:27:03 2019 Host name : nazare073.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 -Implicit frozen core calculation -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 : 0.152 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.929413632237 @ Nuclear repulsion: 21.304347826087 @ Electronic energy: -130.233761458324 @ Final gradient norm: 0.000000428633 Date and time (Linux) : Wed Oct 9 09:27:03 2019 Host name : nazare073.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 : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:27:03 2019 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7222 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7202 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -109.3418940709695164 Iter. 1: Coupled cluster CC2 energy : -109.3413833042834398 Iter. 2: Coupled cluster CC2 energy : -109.3512687043911740 Iter. 3: Coupled cluster CC2 energy : -109.3532073654537982 Iter. 4: Coupled cluster CC2 energy : -109.3531307420042538 Iter. 5: Coupled cluster CC2 energy : -109.3531338367891834 Iter. 6: Coupled cluster CC2 energy : -109.3531375333052296 Iter. 7: Coupled cluster CC2 energy : -109.3531375876176384 Iter. 8: Coupled cluster CC2 energy : -109.3531374951269868 Iter. 9: Coupled cluster CC2 energy : -109.3531374566473033 Iter. 10: Coupled cluster CC2 energy : -109.3531374605830564 CC2 energy converged to within 0.10D-07 is -109.353137460583 Final 2-norm of the CC vector function: 2.22624214D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9294136322 Total MP2 energy: -109.3418940710 Total CC2 energy: -109.3531374606 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6535687140 17.7845093847 2 0.7848918227 21.3579929510 3 0.7945442206 21.6206480593 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.699568746566257 @@ 1 2 -108.568245637873659 @@ 1 3 -108.558593239955471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0624 % Double Excitation Contribution : 5.9376 % ||T1||/||T2|| : 3.9802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.960541 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.109420 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.109420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193972 Printed all double excitations greater than 0.048734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3160 % Double Excitation Contribution : 4.6840 % ||T1||/||T2|| : 4.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.589520 | | 2 2 | 1 1 | 27 | | -0.421276 | | 3 3 | 1 1 | 34 | | -0.421276 | | 5 5 | 1 1 | 41 | | 0.493796 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | 0.046293 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.050104 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.047590 | | 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.046293 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.047590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2889 % Double Excitation Contribution : 9.7111 % ||T1||/||T2|| : 3.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.590844 | | 5 5 | 1 1 | 41 | | 0.732722 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.141936 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.141936 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.091804 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.091804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.190041 Printed all double excitations greater than 0.062325 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6148907480 16.7320283915 2 0.7434201255 20.2294906641 3 0.7736084028 21.0509554766 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.738246712565072 @@ 1 2 -108.609717335093919 @@ 1 3 -108.579529057786146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1445 % Double Excitation Contribution (+/-): 0.6560 % / 1.1995 % ||T1||/||T2|| : 7.2727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.969976 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.038354 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.038354 | | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | -0.028200 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.051065 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.051065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198136 Printed all double excitations greater than 0.027244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6756 % Double Excitation Contribution (+/-): 0.5079 % / 0.8165 % ||T1||/||T2|| : 8.6316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.475622 | | 2 2 | 1 1 | 27 | | -0.412289 | | 3 3 | 1 1 | 34 | | -0.412289 | | 5 5 | 1 1 | 41 | | -0.616938 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.033009 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.033009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6859 % Double Excitation Contribution (+/-): 0.4967 % / 0.8173 % ||T1||/||T2|| : 8.6660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.677906 | | 2 2 | 1 1 | 27 | | 0.493443 | | 3 3 | 1 1 | 34 | | 0.493443 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | 0.026707 | | 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | 0.026707 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.025933 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.030595 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.030595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022927 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4954200541 13.4810654372 2 0.6882135370 18.7272429746 3 0.7560477555 20.5731059563 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.857717406492995 @@ 2 2 -108.664923923555506 @@ 2 3 -108.597089705072065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4428 % Double Excitation Contribution : 9.5572 % ||T1||/||T2|| : 3.0763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.937796 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.177713 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.142923 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.076488 | | 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | 0.062761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190203 Printed all double excitations greater than 0.061829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7892 % Double Excitation Contribution : 3.2108 % ||T1||/||T2|| : 5.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.980696 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068944 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048888 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.041042 | | 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.037889 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.044801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0181 % Double Excitation Contribution : 5.9819 % ||T1||/||T2|| : 3.9645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.963843 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.066893 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.056067 | | 5 1 2 5 | 1 4 1 1 | 17 48 | 4823 | -0.051219 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.099563 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.098947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193926 Printed all double excitations greater than 0.048916 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4042508776 11.0002259466 2 0.6621681930 18.0185131126 3 0.7481918392 20.3593356003 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.948886583019103 @@ 2 2 -108.690969267535479 @@ 2 3 -108.604945621344413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0192 % Double Excitation Contribution (+/-): 0.5086 % / 1.4722 % ||T1||/||T2|| : 7.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.974512 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047655 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.047394 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.063519 | | 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | -0.029033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0500 % Double Excitation Contribution (+/-): 0.2994 % / 0.6506 % ||T1||/||T2|| : 10.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.970624 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.019556 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023566 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.019678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8770 % Double Excitation Contribution (+/-): 0.6357 % / 1.4873 % ||T1||/||T2|| : 6.7900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.968315 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.035303 | | 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.037139 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.032818 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.048058 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029141 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4954200541 13.4810654372 2 0.6882135370 18.7272429746 3 0.7560477555 20.5731059563 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.857717406492995 @@ 3 2 -108.664923923555506 @@ 3 3 -108.597089705072065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4428 % Double Excitation Contribution : 9.5572 % ||T1||/||T2|| : 3.0763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.937796 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.142923 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.177713 | | 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | 0.062761 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.076488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190203 Printed all double excitations greater than 0.061829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7892 % Double Excitation Contribution : 3.2108 % ||T1||/||T2|| : 5.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.980696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068944 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048888 | | 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.037889 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.041042 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.044801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0181 % Double Excitation Contribution : 5.9819 % ||T1||/||T2|| : 3.9645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.963843 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.056067 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.066893 | | 8 1 2 5 | 1 4 1 1 | 17 48 | 4823 | -0.051219 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.098947 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193926 Printed all double excitations greater than 0.048916 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4042508776 11.0002259466 2 0.6621681930 18.0185131126 3 0.7481918392 20.3593356003 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.948886583019103 @@ 3 2 -108.690969267535493 @@ 3 3 -108.604945621344413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0192 % Double Excitation Contribution (+/-): 0.5086 % / 1.4722 % ||T1||/||T2|| : 7.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.974512 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.063519 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047655 | | 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | -0.029033 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.047394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0500 % Double Excitation Contribution (+/-): 0.2994 % / 0.6506 % ||T1||/||T2|| : 10.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.970624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.019556 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023566 | | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.019678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8770 % Double Excitation Contribution (+/-): 0.6357 % / 1.4873 % ||T1||/||T2|| : 6.7900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.968315 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.035303 | | 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.037139 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.032818 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.048887 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029141 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 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 0.7946974935 21.6248188260 2 0.7998900564 21.7661156493 3 1.2063131167 32.8254496972 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.558439967094841 @@ 4 2 -108.553247404224507 @@ 4 3 -108.146824343838830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3036 % Double Excitation Contribution : 4.6964 % ||T1||/||T2|| : 4.5048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.688945 | | 3 2 | 1 1 | 7 | | 0.688885 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.054045 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.046649 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.055674 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.045687 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.054050 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.045693 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.055680 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.046655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.043342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7640 % Double Excitation Contribution : 4.2360 % ||T1||/||T2|| : 4.7547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.690653 | | 3 2 | 1 1 | 7 | | -0.690633 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.045968 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.046994 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.050184 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.045968 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.045970 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.045970 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.050185 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.046995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6744 % Double Excitation Contribution : 7.3256 % ||T1||/||T2|| : 3.5568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.962159 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.147908 | | 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | 0.060356 | | 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | 0.060356 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | -0.094825 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | -0.094825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.192535 Printed all double excitations greater than 0.054132 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 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 0.7838383849 21.3293274503 2 0.8001970653 21.7744697871 3 1.2020318216 32.7089497302 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.569299075673158 @@ 4 2 -108.552940395301050 @@ 4 3 -108.151105638981804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8578 % Double Excitation Contribution (+/-): 0.2126 % / 0.9296 % ||T1||/||T2|| : 9.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.701596 | | 3 2 | 1 1 | 7 | | 0.701563 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.022581 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.025118 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.022590 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.025116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6685 % Double Excitation Contribution (+/-): 0.2209 % / 1.1107 % ||T1||/||T2|| : 8.6083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.701007 | | 3 2 | 1 1 | 7 | | 0.701084 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.027599 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.028463 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.027609 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.028457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1846 % Double Excitation Contribution (+/-): 0.5406 % / 1.2748 % ||T1||/||T2|| : 7.3542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.986228 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.036307 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.036306 | | 7 5 2 1 | 2 9 1 1 | 8 9 | (-) 4494 | 0.028885 | | 4 5 5 1 | 3 8 1 1 | 25 8 | (-) 4486 | 0.028885 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.047218 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.047218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026947 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3368518787 9.1662058925 2 0.5161322461 14.0446728525 3 0.6532339275 17.7753993800 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.016285581907624 @@ 5 2 -108.837005214456653 @@ 5 3 -108.699903533090563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6458 % Double Excitation Contribution : 2.3542 % ||T1||/||T2|| : 6.4403 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 | 29 | | -0.691620 | | 7 3 | 1 1 | 37 | | 0.691620 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.034615 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034615 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.032085 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.033775 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.032085 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.033775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2127 % Double Excitation Contribution : 2.7873 % ||T1||/||T2|| : 5.9057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 16 | | -0.230418 | | 6 2 | 1 1 | 29 | | 0.640091 | | 7 3 | 1 1 | 37 | | 0.640091 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.034786 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034786 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.035633 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.035633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3369 % Double Excitation Contribution : 5.6631 % ||T1||/||T2|| : 4.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.951079 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.060900 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | 0.054237 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.100579 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.100579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194254 Printed all double excitations greater than 0.047595 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2326981908 6.3320398739 2 0.2751211198 7.4864264943 3 0.6173677595 16.7994313034 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.120439269817666 @@ 5 2 -109.078016340814543 @@ 5 3 -108.735769701054750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4821 % Double Excitation Contribution (+/-): 0.1700 % / 0.3480 % ||T1||/||T2|| : 13.8589 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 | 29 | | 0.690290 | | 7 3 | 1 1 | 37 | | 0.690290 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.002969 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003770 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003770 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.002969 | | 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003336 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004555 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004967 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003899 | | 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003336 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003899 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004555 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004967 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005761 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003986 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010655 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.005894 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003996 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003054 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004559 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003129 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004032 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003795 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004555 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012707 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003154 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003129 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004032 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003795 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004555 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003240 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003228 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006215 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010655 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011295 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005894 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004084 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003996 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009151 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003103 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003054 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004679 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012707 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.005761 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003986 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003154 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004559 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003990 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003686 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003990 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003686 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003398 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003013 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004707 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004961 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004961 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009211 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003444 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009211 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003444 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003140 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004072 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.002988 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.002951 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005880 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004781 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003548 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009229 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006754 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003666 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004177 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005250 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009229 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007942 | | 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002945 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003548 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003787 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003398 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003013 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004707 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009211 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004961 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003444 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009211 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003444 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004072 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003140 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.002988 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004961 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009229 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003548 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.002951 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005880 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004781 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007942 | | 7 1 1 3 | 1 10 1 1 | 1 27 | (+) 5639 | 0.002945 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003548 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006754 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003666 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.004177 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005250 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009229 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003787 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003129 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003129 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006215 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011295 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004084 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009151 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003103 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004679 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003240 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4519 % Double Excitation Contribution (+/-): 0.1327 % / 0.4154 % ||T1||/||T2|| : 13.4702 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 | 29 | | 0.693425 | | 7 3 | 1 1 | 37 | | -0.693425 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003748 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003748 | | 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003197 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004441 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005202 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004114 | | 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | -0.003197 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004114 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004441 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005202 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005922 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004009 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006711 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013335 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004340 | | 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | -0.003176 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010930 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003515 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005289 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004385 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003210 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003291 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003834 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004049 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004689 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012997 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003286 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003633 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003887 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003291 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003834 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004049 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004689 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003210 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003633 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003887 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009993 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006711 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007166 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013335 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004323 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004340 | | 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | 0.003176 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010930 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003389 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003515 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005289 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012997 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.005922 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.004009 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003286 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004385 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003623 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003611 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003623 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003611 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003444 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003037 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004727 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.002966 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004646 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009194 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003460 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.003878 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003252 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004248 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.002966 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006078 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004906 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003790 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003480 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.003281 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.008903 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003521 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007574 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.003945 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003573 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004611 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005688 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003879 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003739 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003444 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003037 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004727 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.003878 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004646 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.002966 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009194 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003460 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004248 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003252 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.002966 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003879 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006078 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.003945 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004906 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.003281 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003790 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003521 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003480 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.007574 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003573 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004611 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.005688 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008903 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003739 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004761 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004671 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.003679 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004521 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.004776 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004761 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004671 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.009993 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007166 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004323 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003389 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.003679 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004521 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.004776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2057 % Double Excitation Contribution (+/-): 0.6126 % / 1.1817 % ||T1||/||T2|| : 7.3982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.961191 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.049417 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.049417 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036715 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026790 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2972800185 8.0894008005 2 0.7045939151 19.1729757366 3 0.8831574108 24.0319356225 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.055857442114473 @@ 6 2 -108.648543545453037 @@ 6 3 -108.469980049808413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8985 % Double Excitation Contribution : 5.1015 % ||T1||/||T2|| : 4.3130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.962155 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.056983 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.119928 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6650 % Double Excitation Contribution : 3.3350 % ||T1||/||T2|| : 5.3838 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 | 17 | | 0.960508 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.041721 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.047545 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.043428 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.040807 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.052991 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.046834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1008 % Double Excitation Contribution : 8.8992 % ||T1||/||T2|| : 3.1995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.285201 | | 6 1 | 2 2 | 10 | | 0.895313 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 13 6 1 1 | 13 20 | 1096 | 0.108595 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | -0.100923 | | 6 1 2 2 | 4 11 1 1 | 32 25 | 1400 | 0.107865 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | -0.113275 | | 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | -0.060970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190894 Printed all double excitations greater than 0.059663 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2543329074 6.9207504598 2 0.6739626245 18.3394559187 3 0.8545841137 23.2544166565 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.098804553210044 @@ 6 2 -108.679174836074097 @@ 6 3 -108.498553346923970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6807 % Double Excitation Contribution (+/-): 0.4004 % / 0.9189 % ||T1||/||T2|| : 8.6484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.979789 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.036285 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.047659 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.036153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1174 % Double Excitation Contribution (+/-): 0.2388 % / 0.6438 % ||T1||/||T2|| : 10.5975 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 | 17 | | 0.932973 | | 5 2 | 3 1 | 19 | | 0.251530 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.022382 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.021138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4107 % Double Excitation Contribution (+/-): 0.4498 % / 1.1395 % ||T1||/||T2|| : 7.8690 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 | 17 | | -0.204037 | | 5 2 | 2 1 | 18 | | 0.627704 | | 5 2 | 3 1 | 19 | | 0.251317 | | 6 1 | 1 1 | 1 | | -0.361553 | | 6 1 | 2 2 | 10 | | -0.575294 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.025226 | | 5 1 1 2 | 13 6 1 1 | 13 20 | (+) 1096 | -0.028613 | | 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | -0.027351 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.033432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025213 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2972800185 8.0894008005 2 0.7045939151 19.1729757366 3 0.8831574108 24.0319356225 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.055857442114473 @@ 7 2 -108.648543545453037 @@ 7 3 -108.469980049808413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8985 % Double Excitation Contribution : 5.1015 % ||T1||/||T2|| : 4.3130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.962155 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.056983 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097727 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.119928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6650 % Double Excitation Contribution : 3.3350 % ||T1||/||T2|| : 5.3838 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 | 20 | | 0.960508 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.047545 | | 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.041721 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.046834 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.040807 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.043428 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.052991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1008 % Double Excitation Contribution : 8.8992 % ||T1||/||T2|| : 3.1995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.285201 | | 7 1 | 2 2 | 10 | | 0.895313 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 3 1 1 | 13 20 | 1096 | 0.107865 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | -0.113275 | | 6 1 2 3 | 4 8 1 1 | 32 25 | 1400 | 0.108595 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | -0.100923 | | 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | -0.060970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190894 Printed all double excitations greater than 0.059663 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2543329074 6.9207504598 2 0.6739626245 18.3394559187 3 0.8545841137 23.2544166565 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.098804553210044 @@ 7 2 -108.679174836074097 @@ 7 3 -108.498553346923970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6807 % Double Excitation Contribution (+/-): 0.4004 % / 0.9189 % ||T1||/||T2|| : 8.6484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.979789 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.036153 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.047659 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.036285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1174 % Double Excitation Contribution (+/-): 0.2388 % / 0.6438 % ||T1||/||T2|| : 10.5975 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 | 20 | | 0.932973 | | 5 3 | 3 1 | 22 | | 0.251530 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.021138 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.022382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4107 % Double Excitation Contribution (+/-): 0.4498 % / 1.1395 % ||T1||/||T2|| : 7.8690 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 | 20 | | -0.204037 | | 5 3 | 2 1 | 21 | | 0.627704 | | 5 3 | 3 1 | 22 | | 0.251317 | | 7 1 | 1 1 | 1 | | -0.361553 | | 7 1 | 2 2 | 10 | | -0.575294 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.033432 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.025226 | | 6 1 2 3 | 4 8 1 1 | 32 25 | (+) 1400 | -0.028613 | | 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | -0.027351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025213 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3139048646 8.5417858768 2 0.3368517340 9.1662019565 3 0.9386901972 25.5430596100 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.039232595953891 @@ 8 2 -109.016285726551502 @@ 8 3 -108.414447263388922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0347 % Double Excitation Contribution : 1.9653 % ||T1||/||T2|| : 7.0628 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 | 15 | | -0.691257 | | 7 2 | 1 1 | 7 | | 0.691265 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007478 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007478 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.008852 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010571 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.008852 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010571 | | 5 3 1 2 | 8 2 2 1 | 22 8 | 421 | -0.005691 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009456 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021134 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.019156 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.007987 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.007389 | | 6 3 2 2 | 5 1 1 1 | 33 7 | 375 | 0.006268 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008370 | | 6 3 2 2 | 1 2 1 1 | 29 8 | 428 | 0.005691 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.017432 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023712 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.009184 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.007389 | | 7 3 3 2 | 4 1 1 1 | 40 7 | 382 | -0.006268 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008370 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009694 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011943 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006774 | | 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.006175 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011116 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007645 | | 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.006377 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011116 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007646 | | 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.006377 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011943 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006774 | | 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.006175 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007357 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009455 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.017435 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023713 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.009185 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.007389 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021133 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.019156 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.007987 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.007389 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009694 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007327 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007358 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007327 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007020 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006247 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009785 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019405 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010270 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007071 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019405 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007071 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008889 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.005844 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006132 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010270 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007025 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007025 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.008030 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.008030 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.005892 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019107 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.006504 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.006504 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007134 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005892 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019107 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007134 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007703 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007020 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006247 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009785 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010270 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010270 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019405 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007071 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019405 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007071 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008889 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.005844 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006133 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.006504 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.005892 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005892 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007025 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.008030 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007134 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007025 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.008030 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.006504 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019107 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019107 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007134 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007703 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009456 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006800 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011536 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007389 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.013480 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006979 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.007389 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014307 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009694 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007935 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009765 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009171 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009455 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006978 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.007389 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006801 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011535 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007389 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009694 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007935 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009765 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009171 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014307 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.013480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.005608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6459 % Double Excitation Contribution : 2.3541 % ||T1||/||T2|| : 6.4404 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 | 15 | | 0.691621 | | 7 2 | 1 1 | 7 | | 0.691618 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.032078 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.033774 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.032078 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.033774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8858 % Double Excitation Contribution : 5.1142 % ||T1||/||T2|| : 4.3074 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 | 16 | | 0.681128 | | 7 2 | 2 1 | 8 | | 0.681176 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.057752 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.068785 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.068783 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.057753 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.051499 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.051503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045229 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2751213466 7.4864326657 2 0.3120757237 8.4920124214 3 0.9299112870 25.3041733107 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.078016114021224 @@ 8 2 -109.041061736839708 @@ 8 3 -108.423226173619966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4519 % Double Excitation Contribution (+/-): 0.1327 % / 0.4154 % ||T1||/||T2|| : 13.4705 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 | 15 | | 0.693432 | | 7 2 | 1 1 | 7 | | 0.693419 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003748 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003748 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004441 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.005202 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004441 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.005202 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003292 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.008950 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.008818 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004010 | | 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | 0.003197 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004114 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010758 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010438 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004339 | | 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | 0.003197 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004114 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004229 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003182 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005789 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003620 | | 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003175 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005788 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003389 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003620 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003175 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004230 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003182 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003611 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003292 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009992 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010756 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007165 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010438 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004323 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004339 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.008951 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.008818 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004010 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003623 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003611 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003623 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003444 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003037 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004727 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009195 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003460 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.002966 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003878 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003252 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004247 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.002966 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004646 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.006078 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003521 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.003945 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007573 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.003572 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.004611 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004905 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008903 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.003281 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003879 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004521 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.005687 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003790 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003480 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003739 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003444 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003037 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004727 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.002966 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004646 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003878 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009195 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003460 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004247 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003252 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.002966 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.006078 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004906 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.003281 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003521 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.003944 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003790 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007574 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003572 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.004610 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005687 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003879 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004521 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008903 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003480 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003739 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004761 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004670 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004944 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004014 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004930 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003398 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003679 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006911 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004776 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003833 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004049 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004689 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004385 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004761 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004670 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009993 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007165 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003398 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004323 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003679 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004944 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004014 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004776 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003833 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004048 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004689 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004385 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006910 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003389 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2736 % Double Excitation Contribution (+/-): 0.1630 % / 0.5634 % ||T1||/||T2|| : 11.6900 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 | 15 | | 0.695547 | | 7 2 | 1 1 | 7 | | -0.695519 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003763 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003763 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.004455 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005316 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004455 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.005316 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.005002 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004754 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.006957 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.010250 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | -0.004308 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004209 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012453 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.011303 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004344 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004209 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.004732 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004874 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.004001 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007601 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003853 | | 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003680 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.007601 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003771 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003853 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.003680 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004001 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003700 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.005002 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004754 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.010325 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.012454 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.008414 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.011303 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.004650 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | -0.004344 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006956 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.010250 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004308 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004732 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004874 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003686 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003700 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003686 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003530 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004920 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004085 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.015674 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004085 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004128 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003453 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.008937 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.016842 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004475 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006190 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007775 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003616 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004823 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.004948 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004070 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.007099 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004732 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005802 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.007099 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004070 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003873 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003529 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | 0.004920 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.015674 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004085 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.004085 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.016842 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004475 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004128 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | 0.003453 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.006191 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004948 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.007099 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.004070 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007774 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003617 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.004823 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005803 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004070 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004732 | | 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.007099 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003873 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.005002 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004754 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.005226 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004127 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.005179 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005180 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008779 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004874 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003987 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004218 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004905 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004606 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005002 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004754 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010325 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.008414 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005180 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004650 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005227 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004127 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004874 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003988 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004219 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004905 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004606 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008780 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003771 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.003409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6483 % Double Excitation Contribution (+/-): 0.2670 % / 1.0847 % ||T1||/||T2|| : 8.5429 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 | 16 | | 0.690589 | | 7 2 | 2 1 | 8 | | 0.690549 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.024089 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.029542 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.029537 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.024091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023253 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.3531374605830564 Iter. 1: Coupled cluster CCSD energy : -109.3063527649765945 Iter. 2: Coupled cluster CCSD energy : -109.3223354060795884 Iter. 3: Coupled cluster CCSD energy : -109.3255211945811425 Iter. 4: Coupled cluster CCSD energy : -109.3268918651073278 Iter. 5: Coupled cluster CCSD energy : -109.3271174576227907 Iter. 6: Coupled cluster CCSD energy : -109.3271557952182320 Iter. 7: Coupled cluster CCSD energy : -109.3271658413147236 Iter. 8: Coupled cluster CCSD energy : -109.3271668732568713 Iter. 9: Coupled cluster CCSD energy : -109.3271667486928322 Iter. 10: Coupled cluster CCSD energy : -109.3271667904326705 Iter. 11: Coupled cluster CCSD energy : -109.3271667834335688 CCSD energy converged to within 0.10D-07 is -109.327166783434 Final 2-norm of the CC vector function: 7.49254423D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9294136322 Total RSTAR energy: -109.3531374606 Total CCSD energy: -109.3271667834 +--------------------------------------------+ ! 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: 6915 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 0.5943992464 16.1744262671 2 0.6606228473 17.9764621161 3 0.7438144493 20.2402207599 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.732767537062031 @@ 1 2 -108.666543936120618 @@ 1 3 -108.583352334166250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7173 % Double Excitation Contribution : 97.2827 % ||T1||/||T2|| : 0.1671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.062302 | | 2 2 | 1 1 | 27 | | 0.092581 | | 3 3 | 1 1 | 34 | | 0.092581 | | 5 5 | 1 1 | 41 | | -0.051646 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.370671 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.370671 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.752793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.032968 Printed all double excitations greater than 0.197264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1795 % Double Excitation Contribution : 7.8205 % ||T1||/||T2|| : 3.4332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.950395 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.095487 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.095487 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.057217 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.057217 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.069464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192020 Printed all double excitations greater than 0.055930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2909 % Double Excitation Contribution : 87.7091 % ||T1||/||T2|| : 0.3743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.204833 | | 1 1 | 2 2 | 15 | | 0.226742 | | 5 5 | 1 1 | 41 | | -0.144827 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | -0.198437 | | 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | -0.198437 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.588585 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.588585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.070117 Printed all double excitations greater than 0.187306 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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 0.6213892551 16.9088617642 2 0.7319139081 19.9163905629 3 0.7565981538 20.5880830565 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.705777528342651 @@ 1 2 -108.595252875297859 @@ 1 3 -108.570568629600757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3955 % Double Excitation Contribution (+/-): 0.3426 % / 1.2619 % ||T1||/||T2|| : 7.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.964747 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045928 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8489 % Double Excitation Contribution (+/-): 2.1042 % / 1.0469 % ||T1||/||T2|| : 5.5439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.320343 | | 2 2 | 1 1 | 27 | | -0.573708 | | 3 3 | 1 1 | 34 | | -0.573708 | | 5 5 | 1 1 | 41 | | -0.395598 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.129621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3552 % Double Excitation Contribution (+/-): 1.8199 % / 1.8249 % ||T1||/||T2|| : 5.1416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.670078 | | 2 2 | 1 1 | 27 | | 0.297464 | | 3 3 | 1 1 | 34 | | 0.297464 | | 5 5 | 1 1 | 41 | | -0.566606 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.122154 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.050540 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.050540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196321 Printed all double excitations greater than 0.038183 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.4752809146 12.9330515750 2 0.6716494020 18.2765099333 3 0.7030361464 19.1305866939 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.851885868829498 @@ 2 2 -108.655517381391817 @@ 2 3 -108.624130637005763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0162 % Double Excitation Contribution : 20.9838 % ||T1||/||T2|| : 1.9405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.875343 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.328638 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.157595 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.166852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.177782 Printed all double excitations greater than 0.091616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6733 % Double Excitation Contribution : 5.3267 % ||T1||/||T2|| : 4.2159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.969510 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.067047 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.077817 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.047650 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.051523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194600 Printed all double excitations greater than 0.046159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4776 % Double Excitation Contribution : 79.5224 % ||T1||/||T2|| : 0.5075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.127017 | | 2 1 | 1 2 | 8 | | -0.240939 | | 6 5 | 1 1 | 31 | | 0.354070 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.524287 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.197230 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.628457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.090504 Printed all double excitations greater than 0.178351 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.3971711840 10.8075776837 2 0.6203778407 16.8813397775 3 0.6465351103 17.5931152920 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.929995599481245 @@ 2 2 -108.706788942776456 @@ 2 3 -108.680631673119962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4791 % Double Excitation Contribution (+/-): 0.2234 % / 2.2974 % ||T1||/||T2|| : 6.2184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.970347 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.045875 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.088785 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.050196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2595 % Double Excitation Contribution (+/-): 13.9731 % / 74.7674 % ||T1||/||T2|| : 0.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.213939 | | 2 1 | 1 2 | 8 | | 0.239095 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.563798 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.357327 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.602672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.067110 Printed all double excitations greater than 0.188404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6198 % Double Excitation Contribution (+/-): 0.2672 % / 1.1130 % ||T1||/||T2|| : 8.4530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.976958 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023790 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.038301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023496 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.4752809146 12.9330515750 2 0.6716494020 18.2765099333 3 0.7030361464 19.1305866939 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.851885868829498 @@ 3 2 -108.655517381391803 @@ 3 3 -108.624130637005763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0162 % Double Excitation Contribution : 20.9838 % ||T1||/||T2|| : 1.9405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.875343 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.157595 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.328638 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.166852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.177782 Printed all double excitations greater than 0.091616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6733 % Double Excitation Contribution : 5.3267 % ||T1||/||T2|| : 4.2159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.969510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.067047 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.077817 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.047650 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.051523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194600 Printed all double excitations greater than 0.046159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4776 % Double Excitation Contribution : 79.5224 % ||T1||/||T2|| : 0.5075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.127017 | | 3 1 | 1 2 | 8 | | -0.240939 | | 7 5 | 1 1 | 31 | | 0.354070 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.524287 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.628457 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.197230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.090504 Printed all double excitations greater than 0.178351 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.3971711840 10.8075776837 2 0.6203778407 16.8813397775 3 0.6465351103 17.5931152920 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.929995599481245 @@ 3 2 -108.706788942776456 @@ 3 3 -108.680631673119962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4791 % Double Excitation Contribution (+/-): 0.2234 % / 2.2974 % ||T1||/||T2|| : 6.2184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.970347 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.088785 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.045875 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.050196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2595 % Double Excitation Contribution (+/-): 13.9731 % / 74.7674 % ||T1||/||T2|| : 0.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.213939 | | 3 1 | 1 2 | 8 | | 0.239095 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.563798 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.357327 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.602672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.067110 Printed all double excitations greater than 0.188404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6198 % Double Excitation Contribution (+/-): 0.2672 % / 1.1130 % ||T1||/||T2|| : 8.4530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.976958 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023790 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.038301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023496 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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 0.6589291250 17.9303735874 2 0.7189350829 19.5632187628 3 0.7275544009 19.7977623364 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.668237658436297 @@ 4 2 -108.608231700534290 @@ 4 3 -108.599612382539334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0216 % Double Excitation Contribution : 99.9784 % ||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 | 18 | | 0.010397 | | 3 2 | 5 1 | 11 | | -0.010396 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.484783 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.484776 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.484776 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.484783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.002941 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.4904 % Double Excitation Contribution : 69.5096 % ||T1||/||T2|| : 0.6623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.384303 | | 3 2 | 1 1 | 7 | | 0.384303 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.475149 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.361212 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.249000 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.361211 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.249001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.110436 Printed all double excitations greater than 0.166745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0425 % Double Excitation Contribution : 86.9575 % ||T1||/||T2|| : 0.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.249120 | | 3 2 | 1 1 | 7 | | -0.249120 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.278375 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.750888 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.288832 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.288832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.072229 Printed all double excitations greater than 0.186502 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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 0.5942535650 16.1704620759 2 0.6520317422 17.7426862535 3 0.7002322545 19.0542889139 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.732913218415035 @@ 4 2 -108.675135041254663 @@ 4 3 -108.626934528913992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0523 % Double Excitation Contribution (+/-): 0.0865 % / 98.8612 % ||T1||/||T2|| : 0.1031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.069937 | | 3 2 | 1 1 | 7 | | -0.069937 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.491324 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.466759 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.491324 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.466759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.020516 Printed all double excitations greater than 0.198945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7195 % Double Excitation Contribution (+/-): 0.2274 % / 94.0532 % ||T1||/||T2|| : 0.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.165270 | | 3 2 | 1 1 | 7 | | -0.165270 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.501357 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.433038 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.501357 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.433038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.047831 Printed all double excitations greater than 0.194196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9285 % Double Excitation Contribution (+/-): 0.7345 % / 98.3370 % ||T1||/||T2|| : 0.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.066264 | | 3 2 | 1 1 | 7 | | -0.066263 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.301633 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.908747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.019272 Printed all double excitations greater than 0.199069 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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 0.3137191850 8.5367332781 2 0.5155753592 14.0295191884 3 0.6628338975 18.0366278523 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.013447598394265 @@ 5 2 -108.811591424232645 @@ 5 3 -108.664332885931401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2130 % Double Excitation Contribution : 3.7870 % ||T1||/||T2|| : 5.0404 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 | 29 | | -0.685808 | | 7 3 | 1 1 | 37 | | 0.685808 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.045506 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.045506 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.055165 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046888 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055165 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4821 % Double Excitation Contribution : 3.5179 % ||T1||/||T2|| : 5.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 16 | | -0.250833 | | 6 2 | 1 1 | 29 | | 0.629493 | | 7 3 | 1 1 | 37 | | 0.629493 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.037556 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049236 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.037556 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.049236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9653 % Double Excitation Contribution : 6.0347 % ||T1||/||T2|| : 3.9460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.939214 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.057888 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064824 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.082699 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.082699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.193871 Printed all double excitations greater than 0.049131 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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 0.2025907617 5.5127750531 2 0.2522139990 6.8630920304 3 0.6197120315 16.8632221879 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.124576021768362 @@ 5 2 -109.074952784415032 @@ 5 3 -108.707454751963738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4186 % Double Excitation Contribution (+/-): 0.1587 % / 0.4228 % ||T1||/||T2|| : 13.0761 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 | 29 | | 0.689657 | | 7 3 | 1 1 | 37 | | 0.689657 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003270 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003934 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003934 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003270 | | 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003109 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004271 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004962 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003885 | | 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003109 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003885 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004271 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004962 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006743 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003077 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005271 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003287 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003594 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004872 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004046 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004964 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009416 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003287 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003594 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004872 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004046 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004964 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005824 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006743 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011050 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003744 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008712 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004243 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009416 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005271 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003077 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003994 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003832 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003994 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003832 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003655 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003529 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005521 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003475 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006852 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003263 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006852 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003209 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010994 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003135 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003779 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010994 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003779 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003207 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004830 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003494 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004399 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004781 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005595 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004474 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003183 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003872 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011461 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011003 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004188 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003693 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005018 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007362 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011461 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003183 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007884 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003872 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003448 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004874 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003655 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003529 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005521 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010994 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004781 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006852 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003263 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003209 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003779 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003475 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010994 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003135 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003779 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004830 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003494 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003207 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004399 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006852 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003183 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011461 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003872 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005595 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004474 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003183 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007884 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003872 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011003 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003693 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005018 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007362 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011461 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004188 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003448 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004874 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003287 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003287 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005824 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011050 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003744 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008712 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.003050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3607 % Double Excitation Contribution (+/-): 0.0961 % / 0.5432 % ||T1||/||T2|| : 12.4669 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 | 29 | | 0.692705 | | 7 3 | 1 1 | 37 | | -0.692705 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004161 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004161 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004237 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005002 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003908 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003908 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004237 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005002 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010020 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.015161 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005024 | | 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | -0.003509 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003668 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012009 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003745 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005184 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005038 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003708 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003271 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004785 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004115 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004913 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009006 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003595 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003546 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003271 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004785 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004115 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004913 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003708 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003595 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003546 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004343 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010020 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004067 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.015161 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.005024 | | 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | 0.003509 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012009 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003745 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005184 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009006 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005038 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003668 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003615 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003595 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003615 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003595 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003770 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003565 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005459 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003510 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006610 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003299 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011249 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003854 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004152 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003459 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004643 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003643 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004459 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003377 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004743 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005500 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004365 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003846 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003822 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004016 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011306 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004157 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011463 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004248 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004732 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003489 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005246 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007644 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003407 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004101 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004815 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003770 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003565 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005459 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004152 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003377 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004743 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.006610 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003299 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003510 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011249 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003854 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004643 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003643 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003459 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004459 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003407 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004101 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005500 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004732 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004365 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004016 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003846 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004157 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003822 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011463 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003489 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005246 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.007644 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011306 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004248 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004815 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004949 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006274 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.003684 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005659 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004905 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004580 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.006928 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003294 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004949 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006274 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.003684 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.004343 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005659 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004067 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003294 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004905 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004580 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.006928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0750 % Double Excitation Contribution (+/-): 0.3019 % / 1.6231 % ||T1||/||T2|| : 7.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.946294 | | 5 1 | 3 2 | 17 | | 0.202022 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.042278 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.042278 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.038385 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.038385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027749 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.2939225993 7.9980407788 2 0.6847866306 18.6339921079 3 0.8093896236 22.0246120241 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.033244184088261 @@ 6 2 -108.642380152803483 @@ 6 3 -108.517777159805050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1350 % Double Excitation Contribution : 5.8650 % ||T1||/||T2|| : 4.0063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.957709 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.051429 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.142050 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.087527 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194046 Printed all double excitations greater than 0.048435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1885 % Double Excitation Contribution : 5.8115 % ||T1||/||T2|| : 4.0258 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 | 17 | | 0.938201 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.091888 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.064628 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.064130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.194102 Printed all double excitations greater than 0.048214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9561 % Double Excitation Contribution : 52.0439 % ||T1||/||T2|| : 0.9599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.180116 | | 5 2 | 1 1 | 17 | | 0.156488 | | 6 1 | 1 1 | 1 | | -0.609691 | | 6 1 | 2 2 | 10 | | -0.163070 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.522987 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.173897 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.387628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.138501 Printed all double excitations greater than 0.144283 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.2470940023 6.7237698330 2 0.6542171698 17.8021547630 3 0.7824570320 21.2917389261 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.080072781119298 @@ 6 2 -108.672949613675911 @@ 6 3 -108.544709751414175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7023 % Double Excitation Contribution (+/-): 0.2378 % / 1.0599 % ||T1||/||T2|| : 8.7212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.978534 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032118 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051140 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6284 % Double Excitation Contribution (+/-): 0.1947 % / 1.1769 % ||T1||/||T2|| : 8.4800 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 | 17 | | 0.921302 | | 5 2 | 2 1 | 18 | | 0.204019 | | 5 2 | 3 1 | 19 | | 0.269291 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.041711 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.036642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5334 % Double Excitation Contribution (+/-): 7.9638 % / 52.5029 % ||T1||/||T2|| : 0.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.245668 | | 6 1 | 1 1 | 1 | | -0.552418 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.400023 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.266238 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.542120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.125751 Printed all double excitations greater than 0.155521 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.2939225993 7.9980407788 2 0.6847866306 18.6339921079 3 0.8093896236 22.0246120241 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.033244184088261 @@ 7 2 -108.642380152803483 @@ 7 3 -108.517777159805050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1350 % Double Excitation Contribution : 5.8650 % ||T1||/||T2|| : 4.0063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.957709 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.051429 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.087527 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.142050 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194046 Printed all double excitations greater than 0.048435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1885 % Double Excitation Contribution : 5.8115 % ||T1||/||T2|| : 4.0258 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 | 20 | | 0.938201 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.091888 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.064628 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.064130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.194102 Printed all double excitations greater than 0.048214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9561 % Double Excitation Contribution : 52.0439 % ||T1||/||T2|| : 0.9599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.180116 | | 5 3 | 1 1 | 20 | | 0.156488 | | 7 1 | 1 1 | 1 | | -0.609691 | | 7 1 | 2 2 | 10 | | -0.163070 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.173897 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.522987 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.387628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.138501 Printed all double excitations greater than 0.144283 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.2470940023 6.7237698330 2 0.6542171698 17.8021547630 3 0.7824570320 21.2917389261 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.080072781119298 @@ 7 2 -108.672949613675897 @@ 7 3 -108.544709751414175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7023 % Double Excitation Contribution (+/-): 0.2378 % / 1.0599 % ||T1||/||T2|| : 8.7212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.978534 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027364 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051140 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6284 % Double Excitation Contribution (+/-): 0.1947 % / 1.1769 % ||T1||/||T2|| : 8.4800 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 | 20 | | 0.921302 | | 5 3 | 2 1 | 21 | | 0.204019 | | 5 3 | 3 1 | 22 | | 0.269291 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.041711 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.036642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5334 % Double Excitation Contribution (+/-): 7.9638 % / 52.5029 % ||T1||/||T2|| : 0.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.245668 | | 7 1 | 1 1 | 1 | | -0.552418 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.266238 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.400023 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.542120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.125751 Printed all double excitations greater than 0.155521 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 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 0.2950577521 8.0289298567 2 0.3137191742 8.5367329833 3 0.9089688603 24.7343008931 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.032109031327252 @@ 8 2 -109.013447609228237 @@ 8 3 -108.418197923110426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0289 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 | 15 | | -0.688492 | | 7 2 | 1 1 | 7 | | 0.688492 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007711 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007711 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007887 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009624 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007887 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009624 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012432 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.007578 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.024422 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.017405 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006949 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009500 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007483 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.018213 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024104 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008824 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009500 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007483 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014014 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014327 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012138 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007084 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012138 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007084 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014327 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006938 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012432 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.007578 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.018213 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024104 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008824 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009500 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.024422 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.017405 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006949 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009500 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014014 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006859 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006938 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006859 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007332 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007441 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010671 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022114 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.013464 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007501 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022114 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007501 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008710 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007353 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009080 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.013464 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008367 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008367 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009637 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009637 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006501 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023201 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008077 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008077 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007809 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006501 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023201 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007809 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010220 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007332 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007441 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010671 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.013464 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.013464 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022114 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007501 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022114 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007501 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008710 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007353 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009080 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008077 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006501 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006501 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008367 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009637 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007809 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008367 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009637 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008077 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023201 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023201 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007809 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010220 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012432 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.020796 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009500 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.015834 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009497 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.014097 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009500 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018023 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.007578 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.006943 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014014 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.009487 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009755 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010123 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012432 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009497 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.014097 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009500 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.007578 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.020796 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009500 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.006943 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014014 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.009487 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009755 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010123 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018023 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.015834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 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 : 8.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2130 % Double Excitation Contribution : 3.7870 % ||T1||/||T2|| : 5.0404 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 | 15 | | 0.685808 | | 7 2 | 1 1 | 7 | | 0.685808 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.055165 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046888 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.055165 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1933 % Double Excitation Contribution : 12.8067 % ||T1||/||T2|| : 2.6093 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 | 16 | | 0.651646 | | 7 2 | 2 1 | 8 | | 0.651677 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.076190 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.101748 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.101752 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.076187 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.073212 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.073214 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.093111 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.106934 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.106930 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.093108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.186755 Printed all double excitations greater than 0.071573 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 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 0.2522140211 6.8630926310 2 0.2871203439 7.8129419922 3 0.8130903681 22.1253144049 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.074952762345305 @@ 8 2 -109.040046439540077 @@ 8 3 -108.514076415293147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3607 % Double Excitation Contribution (+/-): 0.0961 % / 0.5432 % ||T1||/||T2|| : 12.4668 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 | 15 | | 0.692705 | | 7 2 | 1 1 | 7 | | 0.692705 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004162 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004162 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004237 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.005002 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004237 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.005002 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003271 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007250 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007616 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003908 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011779 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009598 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003732 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003908 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003811 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006723 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003251 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006723 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003251 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003811 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003596 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003271 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004343 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011779 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004066 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009598 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003732 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007250 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007616 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003615 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003596 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003615 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003769 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003565 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005460 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011250 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003381 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004743 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003298 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003854 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003510 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004151 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003459 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004642 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003643 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004461 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006608 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005500 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004158 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004732 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011462 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004247 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.003490 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.005245 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004365 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003407 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011306 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004017 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004101 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004580 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007643 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003845 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003822 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004815 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003769 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003565 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005460 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003510 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003298 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006608 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004151 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011250 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003854 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004642 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003643 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003459 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004461 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003381 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004743 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005500 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004365 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004017 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003407 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004158 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004732 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003845 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011462 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003490 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.005245 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007643 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004101 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004580 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011306 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003822 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004247 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004815 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004949 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006274 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007013 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004903 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003895 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006098 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004905 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008578 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003685 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003667 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006928 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004786 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004115 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004914 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005039 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004949 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006274 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004343 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003895 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004066 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006098 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004905 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003685 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007013 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003667 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006928 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004786 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004115 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004914 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005039 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008578 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9689 % Double Excitation Contribution (+/-): 0.1177 % / 0.9134 % ||T1||/||T2|| : 9.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.693833 | | 7 2 | 1 1 | 7 | | -0.693833 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027698 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023617 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027698 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4375 % Double Excitation Contribution (+/-): 0.5908 % / 95.9717 % ||T1||/||T2|| : 0.1887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.101740 | | 8 1 | 1 2 | 4 | | -0.144450 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674672 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.037081 Printed all double excitations greater than 0.196532 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.3271667834335688 Iter. 1: Coupled cluster CC3 energy : -109.3552877073804552 Iter. 2: Coupled cluster CC3 energy : -109.3514589683816780 Iter. 3: Coupled cluster CC3 energy : -109.3523672463990266 Iter. 4: Coupled cluster CC3 energy : -109.3524697434097419 Iter. 5: Coupled cluster CC3 energy : -109.3524918022419996 Iter. 6: Coupled cluster CC3 energy : -109.3525068825341720 Iter. 7: Coupled cluster CC3 energy : -109.3525121085068150 Iter. 8: Coupled cluster CC3 energy : -109.3525128878128356 Iter. 9: Coupled cluster CC3 energy : -109.3525130941179100 Iter. 10: Coupled cluster CC3 energy : -109.3525131322043933 Iter. 11: Coupled cluster CC3 energy : -109.3525131723381350 Iter. 12: Coupled cluster CC3 energy : -109.3525131735818405 CC3 energy converged to within 0.10D-07 is -109.352513173582 Final 2-norm of the CC vector function: 8.41872686D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9294136322 Total RSTAR energy: -109.3271667834 Total CC3 energy: -109.3525131736 +--------------------------------------------+ ! 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: 6915 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= 0.743814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5060092724 13.7692127258 2 0.6267237208 17.0540199592 3 0.6600215779 17.9601007436 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.846503901157021 @@ 1 2 -108.725789452819129 @@ 1 3 -108.692491595662233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3424 % Double Excitation Contribution : 98.6576 % ||T1||/||T2|| : 0.1166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.043961 | | 2 2 | 1 1 | 27 | | 0.066173 | | 2 2 | 2 1 | 28 | | -0.024028 | | 3 3 | 1 1 | 34 | | 0.066173 | | 3 3 | 2 1 | 35 | | -0.024028 | | 5 5 | 1 1 | 41 | | -0.030212 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363442 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363442 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.023173 Printed all double excitations greater than 0.198653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1705 % Double Excitation Contribution : 77.8295 % ||T1||/||T2|| : 0.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.462348 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.532746 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.532746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8840 Printed all single excitations greater than 0.094171 Printed all double excitations greater than 0.176442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9601 % Double Excitation Contribution : 14.0399 % ||T1||/||T2|| : 2.4744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.915048 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108230 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108230 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.165940 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.165940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.185429 Printed all double excitations greater than 0.074940 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= 0.660022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508430 13.835091 2 0.629748 17.136318 3 0.660830 17.982108 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= 0.660830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508409 13.834505 2 0.629722 17.135603 3 0.660824 17.981928 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.691689442094287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3589 % Double Excitation Contribution : 98.6411 % ||T1||/||T2|| : 0.1174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.043809 | | 2 2 | 1 1 | 27 | | 0.066649 | | 2 2 | 2 1 | 28 | | -0.024155 | | 3 3 | 1 1 | 34 | | 0.066649 | | 3 3 | 2 1 | 35 | | -0.024155 | | 5 5 | 1 1 | 41 | | -0.030612 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363503 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363503 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.023314 Printed all double excitations greater than 0.198636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1198 % Double Excitation Contribution : 73.8802 % ||T1||/||T2|| : 0.5946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.502697 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.517347 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.517347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8877 Printed all single excitations greater than 0.102215 Printed all double excitations greater than 0.171907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7477 % Double Excitation Contribution : 15.2523 % ||T1||/||T2|| : 2.3572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.908235 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106651 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106651 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.182970 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.182970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.184117 Printed all double excitations greater than 0.078108 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= 0.629722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509274 13.858053 2 0.630762 17.163897 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= 0.630762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509247 13.857314 2 0.630735 17.163161 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.721778596758810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3641 % Double Excitation Contribution : 98.6359 % ||T1||/||T2|| : 0.1176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.043766 | | 2 2 | 1 1 | 27 | | 0.066793 | | 2 2 | 2 1 | 28 | | -0.024201 | | 3 3 | 1 1 | 34 | | 0.066793 | | 3 3 | 2 1 | 35 | | -0.024201 | | 5 5 | 1 1 | 41 | | -0.030744 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363522 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363522 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.023359 Printed all double excitations greater than 0.198631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6729 % Double Excitation Contribution : 72.3271 % ||T1||/||T2|| : 0.6186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.517722 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.511166 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.511166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8892 Printed all single excitations greater than 0.105210 Printed all double excitations greater than 0.170091 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512473 13.945098 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512392 13.942892 Converged root to diff. 0.000081 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.840121317663346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3890 % Double Excitation Contribution : 98.6110 % ||T1||/||T2|| : 0.1187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.043653 | | 2 2 | 1 1 | 27 | | 0.067477 | | 2 2 | 2 1 | 28 | | -0.024367 | | 3 3 | 1 1 | 34 | | 0.067477 | | 3 3 | 2 1 | 35 | | -0.024367 | | 5 5 | 1 1 | 41 | | -0.031317 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363636 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363636 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.766787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.023571 Printed all double excitations greater than 0.198606 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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= 0.756598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6145317860 16.7222605391 2 0.6768775681 18.4187755697 3 0.7336582581 19.9638567411 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.737981387543826 @@ 1 2 -108.675635605444782 @@ 1 3 -108.618854915441958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9193 % Double Excitation Contribution (+/-): 0.4334 % / 1.6473 % ||T1||/||T2|| : 6.8601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.961495 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029135 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029135 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052718 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9425 % Double Excitation Contribution (+/-): 64.7830 % / 4.2745 % ||T1||/||T2|| : 0.6694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.369708 | | 3 3 | 1 1 | 34 | | -0.369708 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.777114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.111252 Printed all double excitations greater than 0.166202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0692 % Double Excitation Contribution (+/-): 2.1303 % / 1.8005 % ||T1||/||T2|| : 4.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.485475 | | 2 2 | 1 1 | 27 | | -0.445177 | | 3 3 | 1 1 | 34 | | -0.445177 | | 5 5 | 1 1 | 41 | | -0.529710 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.126969 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.043260 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.043260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039652 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= 0.733658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614598 16.724068 2 0.677631 18.439264 3 0.733846 19.968952 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= 0.733846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614598 16.724069 2 0.677626 18.439131 3 0.733845 19.968925 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 -108.618668662078463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9233 % Double Excitation Contribution (+/-): 0.4325 % / 1.6442 % ||T1||/||T2|| : 6.8668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.961547 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029104 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029104 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052655 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6960 % Double Excitation Contribution (+/-): 64.0701 % / 4.2340 % ||T1||/||T2|| : 0.6812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.374339 | | 3 3 | 1 1 | 34 | | -0.374339 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.772789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.112598 Printed all double excitations greater than 0.165292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0433 % Double Excitation Contribution (+/-): 2.1536 % / 1.8031 % ||T1||/||T2|| : 4.9268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.487812 | | 2 2 | 1 1 | 27 | | -0.442389 | | 3 3 | 1 1 | 34 | | -0.442389 | | 5 5 | 1 1 | 41 | | -0.531971 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.127860 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.043371 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.043371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039783 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= 0.677626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614777 16.728940 2 0.679416 18.487856 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= 0.679416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614777 16.728943 2 0.679382 18.486938 Converged root to diff. 0.000034 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.673130694361873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9359 % Double Excitation Contribution (+/-): 0.4301 % / 1.6340 % ||T1||/||T2|| : 6.8882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.961671 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028984 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028984 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052444 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5474 % Double Excitation Contribution (+/-): 62.3160 % / 4.1366 % ||T1||/||T2|| : 0.7105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.385462 | | 3 3 | 1 1 | 34 | | -0.385462 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.762036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.115840 Printed all double excitations greater than 0.163037 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614973 16.734258 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614973 16.734258 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 -108.737540481023814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9490 % Double Excitation Contribution (+/-): 0.4276 % / 1.6234 % ||T1||/||T2|| : 6.9107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.961791 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028852 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028852 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052234 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028642 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.703036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4519358803 12.2978008771 2 0.6025539911 16.3963281598 3 0.6474570739 17.6182031984 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.900577293284016 @@ 2 2 -108.749959182453949 @@ 2 3 -108.705056099642675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8730 % Double Excitation Contribution : 40.1270 % ||T1||/||T2|| : 1.2215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.760205 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.468991 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211177 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.280398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.154755 Printed all double excitations greater than 0.126692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3104 % Double Excitation Contribution : 70.6896 % ||T1||/||T2|| : 0.6439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.527515 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.353454 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.301506 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.646807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.108278 Printed all double excitations greater than 0.168154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9115 % Double Excitation Contribution : 65.0885 % ||T1||/||T2|| : 0.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.567695 | | 6 5 | 1 1 | 31 | | -0.136300 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.369102 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.183170 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.643410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.118172 Printed all double excitations greater than 0.161355 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= 0.647457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452685 12.318180 2 0.604414 16.446935 3 0.648946 17.658733 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= 0.648946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452663 12.317586 2 0.604377 16.445921 3 0.648911 17.657770 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.703602039488302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.4206 % Double Excitation Contribution : 39.5794 % ||T1||/||T2|| : 1.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.763740 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.465581 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.209832 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.277638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.155461 Printed all double excitations greater than 0.125824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.8760 % Double Excitation Contribution : 71.1240 % ||T1||/||T2|| : 0.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.523239 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.360042 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.298984 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.647543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.107473 Printed all double excitations greater than 0.168670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5173 % Double Excitation Contribution : 60.4827 % ||T1||/||T2|| : 0.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.608638 | | 6 5 | 1 1 | 31 | | -0.129305 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.354230 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.174548 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.617991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.125726 Printed all double excitations greater than 0.155541 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= 0.604377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453239 12.333271 2 0.605808 16.484878 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= 0.605808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453219 12.332727 2 0.605773 16.483922 Converged root to diff. 0.000035 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.746740182691738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8350 % Double Excitation Contribution : 39.1650 % ||T1||/||T2|| : 1.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.766403 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.462987 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.208839 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.275495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.155994 Printed all double excitations greater than 0.125164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5534 % Double Excitation Contribution : 71.4466 % ||T1||/||T2|| : 0.6322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.520003 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.364959 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.296982 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.648071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.106871 Printed all double excitations greater than 0.169052 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455024 12.381837 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455003 12.381275 Converged root to diff. 0.000021 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.897509690563524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.1495 % Double Excitation Contribution : 37.8505 % ||T1||/||T2|| : 1.2814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.774794 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.454644 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.205690 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.268589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.157670 Printed all double excitations greater than 0.123046 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.646535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3923084381 10.6752556374 2 0.5167610294 14.0617829165 3 0.5697570410 15.5038777498 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.960204735502089 @@ 2 2 -108.835752144155009 @@ 2 3 -108.782756132550148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5709 % Double Excitation Contribution (+/-): 0.2621 % / 4.1670 % ||T1||/||T2|| : 4.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.960754 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049684 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.133096 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.090152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5946 % Double Excitation Contribution (+/-): 20.1963 % / 76.2090 % ||T1||/||T2|| : 0.1931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.040581 | | 2 1 | 1 2 | 8 | | 0.145687 | | 2 1 | 2 2 | 9 | | -0.044753 | | 6 5 | 1 1 | 31 | | 0.083043 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.584425 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.432674 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.583534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.037919 Printed all double excitations greater than 0.196372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7817 % Double Excitation Contribution (+/-): 34.5818 % / 52.6365 % ||T1||/||T2|| : 0.3828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.345184 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.568775 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489266 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.495149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.071503 Printed all double excitations greater than 0.186782 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= 0.569757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392630 10.684003 2 0.519576 14.138389 3 0.572959 15.590999 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= 0.572959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392631 10.684043 2 0.519466 14.135382 3 0.572829 15.587481 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= 0.572829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392631 10.684041 2 0.519470 14.135503 3 0.572835 15.587623 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 -108.779678535357817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6570 % Double Excitation Contribution (+/-): 0.2613 % / 4.0816 % ||T1||/||T2|| : 4.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.961206 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049492 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.131385 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.088597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6594 % Double Excitation Contribution (+/-): 19.9215 % / 76.4191 % ||T1||/||T2|| : 0.1949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.042039 | | 2 1 | 1 2 | 8 | | 0.147737 | | 2 1 | 2 2 | 9 | | -0.044909 | | 6 5 | 1 1 | 31 | | 0.082385 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583986 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.429614 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.586304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.038259 Printed all double excitations greater than 0.196306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3700 % Double Excitation Contribution (+/-): 34.8190 % / 52.8111 % ||T1||/||T2|| : 0.3757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.339174 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.570593 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.492869 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.493293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.070342 Printed all double excitations greater than 0.187222 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= 0.519470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392832 10.689500 2 0.521334 14.186217 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= 0.521334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392835 10.689582 2 0.521272 14.184535 Converged root to diff. 0.000062 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.831241102278426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7120 % Double Excitation Contribution (+/-): 0.2611 % / 4.0269 % ||T1||/||T2|| : 4.7245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.961493 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049397 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.130274 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.087555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6997 % Double Excitation Contribution (+/-): 19.7402 % / 76.5601 % ||T1||/||T2|| : 0.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.043007 | | 2 1 | 1 2 | 8 | | 0.149028 | | 2 1 | 2 2 | 9 | | -0.045034 | | 6 5 | 1 1 | 31 | | 0.081855 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583809 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.427587 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.588081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.038469 Printed all double excitations greater than 0.196265 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393319 10.702765 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393320 10.702784 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 -108.959193099260631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8327 % Double Excitation Contribution (+/-): 0.2602 % / 3.9071 % ||T1||/||T2|| : 4.7954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.962123 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049090 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.127810 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.085317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040828 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.703036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4519358803 12.2978008771 2 0.6025539911 16.3963281598 3 0.6474570739 17.6182031984 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.900577293284016 @@ 3 2 -108.749959182453935 @@ 3 3 -108.705056099642675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8730 % Double Excitation Contribution : 40.1270 % ||T1||/||T2|| : 1.2215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.760205 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211177 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.468991 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.280398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.154755 Printed all double excitations greater than 0.126692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3104 % Double Excitation Contribution : 70.6896 % ||T1||/||T2|| : 0.6439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.527515 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.353454 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.646807 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.301506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.108278 Printed all double excitations greater than 0.168154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9115 % Double Excitation Contribution : 65.0885 % ||T1||/||T2|| : 0.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.567695 | | 7 5 | 1 1 | 31 | | -0.136300 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.183170 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.369102 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.643410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.118172 Printed all double excitations greater than 0.161355 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= 0.647457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452685 12.318180 2 0.604414 16.446935 3 0.648946 17.658733 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= 0.648946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452663 12.317586 2 0.604377 16.445921 3 0.648911 17.657770 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.703602039488302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.4206 % Double Excitation Contribution : 39.5794 % ||T1||/||T2|| : 1.2355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.763740 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.209832 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.465581 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.277638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.155461 Printed all double excitations greater than 0.125824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.8760 % Double Excitation Contribution : 71.1240 % ||T1||/||T2|| : 0.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.523239 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.360042 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.647543 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.298984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.107473 Printed all double excitations greater than 0.168670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5173 % Double Excitation Contribution : 60.4827 % ||T1||/||T2|| : 0.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.608638 | | 7 5 | 1 1 | 31 | | -0.129305 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.174548 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.354230 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.617991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.125726 Printed all double excitations greater than 0.155541 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= 0.604377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453239 12.333271 2 0.605808 16.484878 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= 0.605808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453219 12.332727 2 0.605773 16.483922 Converged root to diff. 0.000035 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.746740182691738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8350 % Double Excitation Contribution : 39.1650 % ||T1||/||T2|| : 1.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.766403 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.208839 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.462987 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.275495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.155994 Printed all double excitations greater than 0.125164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5534 % Double Excitation Contribution : 71.4466 % ||T1||/||T2|| : 0.6322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.520003 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.364959 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.648071 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.296982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.106871 Printed all double excitations greater than 0.169052 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455024 12.381837 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455003 12.381275 Converged root to diff. 0.000021 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.897509690563538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.1495 % Double Excitation Contribution : 37.8505 % ||T1||/||T2|| : 1.2814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.774794 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.205690 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.454644 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.268589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.157670 Printed all double excitations greater than 0.123046 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.646535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3923084381 10.6752556374 2 0.5167610294 14.0617829165 3 0.5697570410 15.5038777498 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.960204735502103 @@ 3 2 -108.835752144155009 @@ 3 3 -108.782756132550148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5709 % Double Excitation Contribution (+/-): 0.2621 % / 4.1670 % ||T1||/||T2|| : 4.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.960754 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.133096 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049684 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.090152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5946 % Double Excitation Contribution (+/-): 20.1963 % / 76.2090 % ||T1||/||T2|| : 0.1931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.040581 | | 3 1 | 1 2 | 8 | | 0.145687 | | 3 1 | 2 2 | 9 | | -0.044753 | | 7 5 | 1 1 | 31 | | 0.083043 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.584425 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.432674 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.583534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.037919 Printed all double excitations greater than 0.196372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7817 % Double Excitation Contribution (+/-): 34.5818 % / 52.6365 % ||T1||/||T2|| : 0.3828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.345184 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.489266 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.568775 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.495149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.071503 Printed all double excitations greater than 0.186782 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= 0.569757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392630 10.684003 2 0.519576 14.138389 3 0.572959 15.590999 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= 0.572959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392631 10.684043 2 0.519466 14.135382 3 0.572829 15.587481 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= 0.572829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392631 10.684041 2 0.519470 14.135503 3 0.572835 15.587623 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 -108.779678535357817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6570 % Double Excitation Contribution (+/-): 0.2613 % / 4.0816 % ||T1||/||T2|| : 4.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.961206 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.131385 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049492 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.088597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6594 % Double Excitation Contribution (+/-): 19.9215 % / 76.4191 % ||T1||/||T2|| : 0.1949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.042039 | | 3 1 | 1 2 | 8 | | 0.147737 | | 3 1 | 2 2 | 9 | | -0.044909 | | 7 5 | 1 1 | 31 | | 0.082385 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583986 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.429614 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.586304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.038259 Printed all double excitations greater than 0.196306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3700 % Double Excitation Contribution (+/-): 34.8190 % / 52.8111 % ||T1||/||T2|| : 0.3757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.339174 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.492869 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.570593 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.493293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.070342 Printed all double excitations greater than 0.187222 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= 0.519470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392832 10.689500 2 0.521334 14.186217 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= 0.521334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392835 10.689582 2 0.521272 14.184535 Converged root to diff. 0.000062 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.831241102278426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7120 % Double Excitation Contribution (+/-): 0.2611 % / 4.0269 % ||T1||/||T2|| : 4.7245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.961493 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.130274 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049397 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.087555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6997 % Double Excitation Contribution (+/-): 19.7402 % / 76.5601 % ||T1||/||T2|| : 0.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.043007 | | 3 1 | 1 2 | 8 | | 0.149028 | | 3 1 | 2 2 | 9 | | -0.045034 | | 7 5 | 1 1 | 31 | | 0.081855 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583809 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.427587 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.588081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.038469 Printed all double excitations greater than 0.196265 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393319 10.702765 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393320 10.702784 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 -108.959193099260631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8327 % Double Excitation Contribution (+/-): 0.2602 % / 3.9071 % ||T1||/||T2|| : 4.7954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.962123 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.127810 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049090 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.085317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040828 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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= 0.727554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5780646152 15.7299383434 2 0.6057608179 16.4835903552 3 0.6487821063 17.6542591639 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.774448558345753 @@ 4 2 -108.746752355681977 @@ 4 3 -108.703731067250175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7299 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 | 18 | | 0.010030 | | 3 2 | 5 1 | 11 | | -0.010030 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485138 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485138 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485138 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.002837 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3893 % Double Excitation Contribution : 99.6107 % ||T1||/||T2|| : 0.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.022804 | | 3 2 | 1 1 | 7 | | 0.022804 | | 4 1 | 1 2 | 4 | | 0.047830 | | 8 5 | 1 1 | 21 | | -0.013831 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.213652 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.905797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.012479 Printed all double excitations greater than 0.199610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6147 % Double Excitation Contribution : 99.3853 % ||T1||/||T2|| : 0.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.052751 | | 3 2 | 1 1 | 7 | | 0.052751 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.515734 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.428441 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.515733 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.428441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.015681 Printed all double excitations greater than 0.199384 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= 0.648782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580096 15.785203 2 0.609240 16.578259 3 0.651145 17.718569 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= 0.651145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580036 15.783580 2 0.609139 16.575511 3 0.651076 17.716689 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.701436829414519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7836 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 | 18 | | 0.010045 | | 3 2 | 5 1 | 11 | | -0.010045 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485083 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485083 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485083 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.002841 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4065 % Double Excitation Contribution : 99.5935 % ||T1||/||T2|| : 0.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.023948 | | 3 2 | 1 1 | 7 | | 0.023948 | | 4 1 | 1 2 | 4 | | 0.048329 | | 8 5 | 1 1 | 21 | | -0.014145 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.217704 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.905739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.012751 Printed all double excitations greater than 0.199593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6942 % Double Excitation Contribution : 99.3058 % ||T1||/||T2|| : 0.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.056264 | | 3 2 | 1 1 | 7 | | 0.056264 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.520605 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.424068 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.520605 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.424068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.016664 Printed all double excitations greater than 0.199305 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= 0.609139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581081 15.812027 2 0.610903 16.623517 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= 0.610903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581038 15.810844 2 0.610830 16.621527 Converged root to diff. 0.000073 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.741683282385154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8108 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 | 18 | | 0.010049 | | 3 2 | 5 1 | 11 | | -0.010049 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485057 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485057 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485057 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 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 : 16.6215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4160 % Double Excitation Contribution : 99.5840 % ||T1||/||T2|| : 0.0646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.024593 | | 3 2 | 1 1 | 7 | | 0.024593 | | 4 1 | 1 2 | 4 | | 0.048573 | | 8 5 | 1 1 | 21 | | -0.014293 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.219610 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.905744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.012899 Printed all double excitations greater than 0.199584 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581766 15.830656 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581748 15.830176 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 -108.770764873769608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8302 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 | 18 | | 0.010047 | | 3 2 | 5 1 | 11 | | -0.010047 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485044 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485044 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485044 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.002842 Printed all double excitations greater than 0.199980 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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= 0.700232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5102789561 13.8853967292 2 0.5599274334 15.2364005188 3 0.5873184967 15.9817492671 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.842234217463883 @@ 4 2 -108.792585740224865 @@ 4 3 -108.765194676889848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5336 % Double Excitation Contribution (+/-): 0.0771 % / 99.3893 % ||T1||/||T2|| : 0.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.048749 | | 3 2 | 1 1 | 7 | | -0.048749 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489635 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471861 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489635 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.014609 Printed all double excitations greater than 0.199466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5095 % Double Excitation Contribution (+/-): 0.2563 % / 98.2342 % ||T1||/||T2|| : 0.1238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.083886 | | 3 2 | 1 1 | 7 | | -0.083886 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.345294 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.447823 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.447706 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.447823 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.447706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.024572 Printed all double excitations greater than 0.198485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9325 % Double Excitation Contribution (+/-): 0.5923 % / 98.4752 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.064416 | | 2 3 | 2 1 | 15 | | -0.021254 | | 3 2 | 1 1 | 7 | | -0.064416 | | 3 2 | 2 1 | 8 | | 0.021254 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.272610 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.823399 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.249717 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.249717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.019314 Printed all double excitations greater than 0.199065 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= 0.587318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513303 13.967690 2 0.563945 15.345724 3 0.591480 16.094993 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= 0.591480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513197 13.964791 2 0.563805 15.341908 3 0.591332 16.090973 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= 0.591332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513200 13.964895 2 0.563810 15.342043 3 0.591338 16.091116 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 -108.761175519845281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5433 % Double Excitation Contribution (+/-): 0.0771 % / 99.3796 % ||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 | 14 | | -0.049233 | | 3 2 | 1 1 | 7 | | -0.049233 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489572 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471730 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489572 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.014742 Printed all double excitations greater than 0.199456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6198 % Double Excitation Contribution (+/-): 0.2489 % / 98.1313 % ||T1||/||T2|| : 0.1283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.086891 | | 3 2 | 1 1 | 7 | | -0.086891 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.317529 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.454928 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.450000 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.454928 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.450000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.025454 Printed all double excitations greater than 0.198374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9020 % Double Excitation Contribution (+/-): 0.6040 % / 98.4940 % ||T1||/||T2|| : 0.0954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.063405 | | 2 3 | 2 1 | 15 | | -0.020769 | | 3 2 | 1 1 | 7 | | -0.063405 | | 3 2 | 2 1 | 8 | | 0.020769 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.275056 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.835986 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.235534 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.235534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.018994 Printed all double excitations greater than 0.199096 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= 0.563810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513908 13.984137 2 0.564731 15.367101 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= 0.564731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513884 13.983499 2 0.564701 15.366298 Converged root to diff. 0.000029 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.787812082663081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5455 % Double Excitation Contribution (+/-): 0.0771 % / 99.3774 % ||T1||/||T2|| : 0.0741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.049340 | | 3 2 | 1 1 | 7 | | -0.049340 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489567 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471693 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489567 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.014771 Printed all double excitations greater than 0.199454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6454 % Double Excitation Contribution (+/-): 0.2473 % / 98.1073 % ||T1||/||T2|| : 0.1293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.087570 | | 3 2 | 1 1 | 7 | | -0.087570 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.311126 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.456475 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.450477 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.456475 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.450477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.025654 Printed all double excitations greater than 0.198348 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515161 14.018237 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515129 14.017378 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 -108.837383979487313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5492 % Double Excitation Contribution (+/-): 0.0771 % / 99.3737 % ||T1||/||T2|| : 0.0743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.049523 | | 3 2 | 1 1 | 7 | | -0.049523 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489548 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471634 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489548 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.014822 Printed all double excitations greater than 0.199450 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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= 0.662834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3034179227 8.2564216702 2 0.4716580325 12.8344679387 3 0.6544778979 17.8092495356 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.049095250903846 @@ 5 2 -108.880855141057168 @@ 5 3 -108.698035275720542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8658 % Double Excitation Contribution : 4.1342 % ||T1||/||T2|| : 4.8154 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 | 29 | | -0.685759 | | 7 3 | 1 1 | 37 | | 0.685759 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.067782 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052591 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067782 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195822 Printed all double excitations greater than 0.040666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2699 % Double Excitation Contribution : 3.7301 % ||T1||/||T2|| : 5.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 16 | | -0.213524 | | 6 2 | 1 1 | 29 | | 0.648935 | | 7 3 | 1 1 | 37 | | 0.648935 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047073 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054594 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.047073 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.054594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.196234 Printed all double excitations greater than 0.038627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0748 % Double Excitation Contribution : 7.9252 % ||T1||/||T2|| : 3.4085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.934140 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.066941 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.073300 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.097384 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.097384 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058484 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057719 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058484 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.191911 Printed all double excitations greater than 0.056303 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= 0.654478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303512 8.258994 2 0.471916 12.841490 3 0.654509 17.810088 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.698004450299834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8667 % Double Excitation Contribution : 4.1333 % ||T1||/||T2|| : 4.8160 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 | 29 | | -0.685758 | | 7 3 | 1 1 | 37 | | 0.685758 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.067749 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052570 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067749 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2698 % Double Excitation Contribution : 3.7302 % ||T1||/||T2|| : 5.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 16 | | -0.213676 | | 6 2 | 1 1 | 29 | | 0.648862 | | 7 3 | 1 1 | 37 | | 0.648862 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047040 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054586 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.047040 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.054586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.196234 Printed all double excitations greater than 0.038627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0805 % Double Excitation Contribution : 7.9195 % ||T1||/||T2|| : 3.4099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.934164 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.066909 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.073269 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.097335 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.097335 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058454 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057701 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058454 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056283 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= 0.471916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305402 8.310402 2 0.476894 12.976954 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= 0.476894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305356 8.309168 2 0.476774 12.973675 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= 0.476774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305357 8.309198 2 0.476777 12.973750 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 -108.875736616169775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8957 % Double Excitation Contribution : 4.1043 % ||T1||/||T2|| : 4.8337 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 | 29 | | -0.685788 | | 7 3 | 1 1 | 37 | | 0.685788 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.040959 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.040959 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.066641 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052223 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.066641 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195853 Printed all double excitations greater than 0.040518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2661 % Double Excitation Contribution : 3.7339 % ||T1||/||T2|| : 5.0775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 16 | | -0.216955 | | 6 2 | 1 1 | 29 | | 0.647318 | | 7 3 | 1 1 | 37 | | 0.647318 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.046300 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054375 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.046300 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.054375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038647 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306872 8.350399 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306860 8.350074 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 -109.045653576687457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9187 % Double Excitation Contribution : 4.0813 % ||T1||/||T2|| : 4.8479 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 | 29 | | -0.685814 | | 7 3 | 1 1 | 37 | | 0.685814 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.041279 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.041279 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.065790 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.051953 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.065790 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040404 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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= 0.619712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2026601363 5.5146628334 2 0.2482306901 6.7547006812 3 0.6119064863 16.6508224993 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.149853037262830 @@ 5 2 -109.104282483475288 @@ 5 3 -108.740606687279296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3540 % Double Excitation Contribution (+/-): 0.1626 % / 0.4834 % ||T1||/||T2|| : 12.4014 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 | 29 | | 0.690867 | | 7 3 | 1 1 | 37 | | 0.690867 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003958 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003958 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004305 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005055 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004005 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004005 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004305 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005055 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008851 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003457 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003404 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005508 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003426 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004441 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003230 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005287 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004325 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005289 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011438 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003426 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004441 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003230 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005287 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004325 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005289 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003347 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004048 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008851 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010414 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003457 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003233 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009306 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004554 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011438 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005508 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003404 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003938 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003749 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003938 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003749 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003789 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003687 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005764 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003813 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007330 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003321 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007330 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003276 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011683 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003268 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003879 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011683 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003879 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003398 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005422 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003881 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004470 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003286 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005435 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005662 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004564 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003216 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003965 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012100 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012478 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004632 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004409 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005878 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008257 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012100 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003216 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008169 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003965 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003481 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005060 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003789 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003687 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005764 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011683 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003286 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005435 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007330 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003321 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003276 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003879 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003813 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003268 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003879 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005422 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003881 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003398 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004470 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007330 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003216 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012100 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003965 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005662 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004564 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003216 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008169 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003965 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012478 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004409 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005878 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008257 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012100 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004632 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003481 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005060 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003426 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003426 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004048 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010414 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003233 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009306 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004554 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3152 % Double Excitation Contribution (+/-): 0.1094 % / 0.5754 % ||T1||/||T2|| : 12.0427 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 | 29 | | 0.693810 | | 7 3 | 1 1 | 37 | | -0.693810 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004054 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004054 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004163 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004988 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003950 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003950 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004163 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004988 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007444 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014001 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004134 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003999 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003596 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012521 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003714 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005430 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003691 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003350 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003487 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005141 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004369 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005204 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010964 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003910 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003818 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003350 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003487 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005141 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004369 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005204 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003691 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003910 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003818 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006389 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007444 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004824 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014001 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004134 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012521 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003714 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005430 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.010964 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005256 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003999 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003596 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003470 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003477 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003470 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003477 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003876 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003689 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005627 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003780 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007009 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003332 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011861 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003949 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004297 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003618 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004929 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003998 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004493 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003675 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005285 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005494 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004393 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003933 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003915 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004134 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011920 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004320 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012792 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004635 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004910 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004241 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006106 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008505 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003386 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004154 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005008 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003876 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003689 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005627 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004297 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003675 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005285 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007009 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003332 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003780 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011861 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003949 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004929 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003998 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003618 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004493 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003386 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004154 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005494 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004910 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004393 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004134 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003933 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004320 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003915 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012792 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004241 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006106 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008505 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011920 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004635 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005008 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005245 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006661 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004005 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.006257 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004919 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004856 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007358 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003622 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005245 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006661 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004005 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006389 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.006257 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004824 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003622 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004919 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004856 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9185 % Double Excitation Contribution (+/-): 0.3834 % / 2.6981 % ||T1||/||T2|| : 5.6082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.941026 | | 5 1 | 3 2 | 17 | | 0.200393 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048857 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048857 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.068311 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.068311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035108 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= 0.611906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202692 5.515520 2 0.248287 6.756232 3 0.611930 16.651463 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.740583140011367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3540 % Double Excitation Contribution (+/-): 0.1626 % / 0.4834 % ||T1||/||T2|| : 12.4015 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 | 29 | | 0.690867 | | 7 3 | 1 1 | 37 | | 0.690867 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003958 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003958 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004305 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005055 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004005 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004005 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004305 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005055 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008851 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003457 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003404 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005508 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003426 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004441 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003231 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005287 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004325 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005289 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011438 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003426 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004441 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003231 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005287 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004325 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005289 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003347 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004048 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008851 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010414 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003457 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003233 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009306 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004554 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011438 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005508 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003404 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003938 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003749 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003938 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003749 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003789 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003687 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005764 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003813 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007330 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003321 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007330 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003276 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011683 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003268 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003879 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011683 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003879 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003398 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005421 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003881 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004470 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003286 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005435 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005662 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004564 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003216 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003965 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012100 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012477 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004632 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004409 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005878 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008257 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012100 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003216 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008169 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003965 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003481 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005060 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003789 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003687 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005764 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011683 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003286 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005435 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007330 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003321 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003276 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003879 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003813 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003268 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003879 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005421 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003881 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003398 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004470 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007330 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003216 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012100 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003965 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005662 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004564 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003216 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008169 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003965 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012477 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004409 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005878 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008257 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012100 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004632 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003481 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005060 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003426 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003426 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004048 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010414 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003233 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009306 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004554 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3152 % Double Excitation Contribution (+/-): 0.1094 % / 0.5754 % ||T1||/||T2|| : 12.0427 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 | 29 | | 0.693810 | | 7 3 | 1 1 | 37 | | -0.693810 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004054 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004054 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004163 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004988 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003950 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003950 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004163 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004988 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007444 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014001 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004134 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003999 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003596 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012521 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003714 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005430 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003691 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003350 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003487 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005141 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004369 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005204 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010964 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003910 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003818 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003350 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003487 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005141 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004369 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005204 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003691 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003910 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003818 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006389 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007444 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004824 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014001 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004134 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012521 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003714 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005430 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.010964 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005256 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003999 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003596 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003470 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003477 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003470 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003477 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003876 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003689 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005627 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003780 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007009 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003332 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011861 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003949 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004297 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003618 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004929 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003998 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004493 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003675 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005285 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005494 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004393 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003933 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003915 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004134 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011920 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004320 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012792 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004635 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004910 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004241 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006106 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008505 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003386 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004154 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005008 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003876 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003689 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005627 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004297 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003675 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005285 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007009 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003332 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003780 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011861 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003949 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004929 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003998 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003618 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004493 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003386 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004154 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005494 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004910 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004393 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004134 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003933 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004320 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003915 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012792 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004241 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006106 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008505 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011920 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004635 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005008 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005245 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006661 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004005 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.006257 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004919 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004856 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007358 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003622 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005245 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006661 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004005 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006389 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.006257 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004824 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003622 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004919 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004856 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9204 % Double Excitation Contribution (+/-): 0.3831 % / 2.6965 % ||T1||/||T2|| : 5.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.941045 | | 5 1 | 3 2 | 17 | | 0.200387 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048837 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048837 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.068293 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.068293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035098 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= 0.248287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204141 5.554952 2 0.250674 6.821195 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= 0.250674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204134 5.554759 2 0.250662 6.820860 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 -109.101851186108760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3600 % Double Excitation Contribution (+/-): 0.1617 % / 0.4783 % ||T1||/||T2|| : 12.4601 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 | 29 | | 0.690719 | | 7 3 | 1 1 | 37 | | 0.690719 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003228 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003968 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003968 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003228 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004310 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005054 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004001 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004001 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004310 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005054 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008703 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003407 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003348 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005484 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003417 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004312 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005241 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004284 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005245 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011300 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003417 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004312 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005241 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004284 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005245 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003322 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004135 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008703 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010460 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003407 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003274 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009205 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004523 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011300 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005484 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003348 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003956 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003767 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003956 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003767 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003784 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003678 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005752 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003782 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007292 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003320 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007292 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003273 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011635 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003258 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003873 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011635 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003873 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003386 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005372 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003843 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004464 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003270 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005371 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005664 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004564 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003215 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003960 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012055 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012319 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004590 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004295 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005785 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008174 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012055 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003215 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008142 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003960 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003490 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005051 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003784 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003678 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005752 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011635 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003270 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005371 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007292 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003320 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003273 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003873 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003782 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011635 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003258 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003873 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005372 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003843 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003386 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004464 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007292 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003215 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012055 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003960 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005664 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004564 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003215 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008142 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003960 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012319 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004295 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005785 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008174 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012055 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004590 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003490 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005051 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003417 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003417 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004135 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010460 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003274 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009205 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004523 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3193 % Double Excitation Contribution (+/-): 0.1080 % / 0.5728 % ||T1||/||T2|| : 12.0789 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 | 29 | | 0.693681 | | 7 3 | 1 1 | 37 | | -0.693681 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004068 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004068 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004173 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004999 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003955 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003955 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004173 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004999 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007675 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014195 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004243 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003938 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003518 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012439 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003722 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005407 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005222 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003691 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003343 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003386 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005095 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004330 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005158 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010822 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003885 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003801 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003343 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003386 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005095 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004330 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005158 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003691 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003885 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003801 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006219 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007675 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004754 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014195 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004243 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012439 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003722 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005407 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.010822 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005222 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003938 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003518 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003489 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003496 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003489 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003496 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003873 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003682 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005618 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003755 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006968 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003334 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011809 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003944 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004289 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003607 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004895 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003961 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004490 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003655 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005237 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005503 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004398 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003923 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003909 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004132 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011865 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004308 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012658 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004601 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004902 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004107 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006021 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008434 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003391 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004147 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004995 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003873 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003682 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005618 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004289 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003655 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005237 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.006968 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003334 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003755 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011809 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003944 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004895 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003961 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003607 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004490 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003391 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004147 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005503 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004902 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004398 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004132 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003923 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004308 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003909 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012658 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004107 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006021 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008434 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011865 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004601 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004995 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005227 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006634 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.003980 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.006194 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004916 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004835 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007327 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003590 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005227 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006634 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.003980 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006219 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.006194 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004754 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003590 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004916 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004835 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003300 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204298 5.559220 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204297 5.559207 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 -109.148216058496843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3608 % Double Excitation Contribution (+/-): 0.1615 % / 0.4777 % ||T1||/||T2|| : 12.4677 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 | 29 | | 0.690711 | | 7 3 | 1 1 | 37 | | 0.690711 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003228 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003967 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003967 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003228 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004307 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005053 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004001 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004001 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004307 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005053 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008685 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003402 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003345 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005479 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003415 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004300 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005235 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004278 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005238 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011282 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003415 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004300 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005235 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004278 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005238 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003317 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004139 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008685 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010463 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003402 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003278 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009188 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004517 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011282 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005479 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003345 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003956 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003770 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003956 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003770 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003782 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003677 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005750 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003778 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007288 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003321 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007288 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003273 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011628 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003258 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003873 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011628 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003873 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003383 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005366 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003840 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004463 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003267 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005365 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005665 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004563 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003214 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003959 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012050 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012305 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004586 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004287 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005778 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008168 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012050 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003214 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008137 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003959 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003492 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005049 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003782 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003677 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005750 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011628 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003267 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005365 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007288 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003321 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003273 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003873 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003778 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011628 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003258 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003873 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005366 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003840 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003383 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004463 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007288 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003214 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012050 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003959 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005665 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004563 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003214 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008137 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003959 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012305 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004287 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005778 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008168 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012050 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004586 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003492 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005049 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003415 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003415 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004139 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010463 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003278 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009188 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004517 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003198 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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= 0.809390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2889710168 7.8633013631 2 0.6676137935 18.1666954391 3 0.7356442958 20.0178995757 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.063542156805255 @@ 6 2 -108.684899380070831 @@ 6 3 -108.616868877753362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3858 % Double Excitation Contribution : 7.6142 % ||T1||/||T2|| : 3.4833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.949254 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.058062 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166696 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104485 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192235 Printed all double excitations greater than 0.055188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2498 % Double Excitation Contribution : 9.7502 % ||T1||/||T2|| : 3.0424 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 | 17 | | 0.913443 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.171582 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.071085 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085151 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.066002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190000 Printed all double excitations greater than 0.062451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6105 % Double Excitation Contribution : 69.3895 % ||T1||/||T2|| : 0.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.124608 | | 5 2 | 1 1 | 17 | | 0.227337 | | 6 1 | 1 1 | 1 | | -0.460723 | | 6 1 | 1 2 | 9 | | 0.123634 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.588863 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.198232 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.483901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.110654 Printed all double excitations greater than 0.166601 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= 0.735644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289304 7.872350 2 0.668431 18.188931 3 0.738170 20.086618 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= 0.738170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289293 7.872073 2 0.668403 18.188163 3 0.738088 20.084383 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.614425658884258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4436 % Double Excitation Contribution : 7.5564 % ||T1||/||T2|| : 3.4977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.949551 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057885 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165931 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.103939 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192295 Printed all double excitations greater than 0.054978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4463 % Double Excitation Contribution : 9.5537 % ||T1||/||T2|| : 3.0769 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 | 17 | | 0.914795 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.167798 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.070983 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.084853 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.190206 Printed all double excitations greater than 0.061818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8634 % Double Excitation Contribution : 69.1366 % ||T1||/||T2|| : 0.6681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.125756 | | 5 2 | 1 1 | 17 | | 0.223102 | | 6 1 | 1 1 | 1 | | -0.464922 | | 6 1 | 1 2 | 9 | | 0.123461 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.587966 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.197370 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.482715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.111110 Printed all double excitations greater than 0.166297 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= 0.668403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289596 7.880315 2 0.669124 18.207778 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= 0.669124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289593 7.880240 2 0.669117 18.207593 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 -108.683396414933199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4957 % Double Excitation Contribution : 7.5043 % ||T1||/||T2|| : 3.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.949818 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057736 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165231 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.103450 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6144 % Double Excitation Contribution : 9.3856 % ||T1||/||T2|| : 3.1072 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 | 17 | | 0.915973 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.164522 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.070887 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.084521 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.190383 Printed all double excitations greater than 0.061272 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291075 7.920547 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291070 7.920424 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 -109.061442955496773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7278 % Double Excitation Contribution : 7.2722 % ||T1||/||T2|| : 3.5708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.951012 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057028 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162133 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101234 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053934 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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= 0.782457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2427219386 6.6047999277 2 0.6399800669 17.4147434860 3 0.6853595292 18.6495814714 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.109791234973798 @@ 6 2 -108.712533106723725 @@ 6 3 -108.667153644368895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3854 % Double Excitation Contribution (+/-): 0.2967 % / 1.3179 % ||T1||/||T2|| : 7.8060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.977631 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034489 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060893 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032224 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4619 % Double Excitation Contribution (+/-): 0.3116 % / 2.2264 % ||T1||/||T2|| : 6.1968 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 | 17 | | 0.922242 | | 5 2 | 3 1 | 19 | | 0.258933 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.086121 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.055616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0302 % Double Excitation Contribution (+/-): 15.3465 % / 67.6233 % ||T1||/||T2|| : 0.4531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.160558 | | 5 2 | 1 1 | 17 | | 0.194543 | | 6 1 | 1 1 | 1 | | -0.298694 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.496894 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.374994 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.594452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.082535 Printed all double excitations greater than 0.182176 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= 0.685360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243189 6.617509 2 0.640955 17.441284 3 0.689004 18.748758 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= 0.689004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243179 6.617237 2 0.640929 17.440552 3 0.688876 18.745270 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= 0.688876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243179 6.617246 2 0.640929 17.440578 3 0.688880 18.745385 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.663632929662455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3977 % Double Excitation Contribution (+/-): 0.2946 % / 1.3078 % ||T1||/||T2|| : 7.8364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.977677 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034409 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060546 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032049 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5571 % Double Excitation Contribution (+/-): 0.3006 % / 2.1424 % ||T1||/||T2|| : 6.3193 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 | 17 | | 0.922520 | | 5 2 | 3 1 | 19 | | 0.259244 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.082806 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.054901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9087 % Double Excitation Contribution (+/-): 15.1670 % / 67.9243 % ||T1||/||T2|| : 0.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.163145 | | 5 2 | 1 1 | 17 | | 0.179574 | | 6 1 | 1 1 | 1 | | -0.305003 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.496740 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.372618 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.597064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.082240 Printed all double excitations greater than 0.182309 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= 0.640929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243392 6.623038 2 0.641374 17.452671 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= 0.641374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243391 6.623007 2 0.641371 17.452591 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 -108.711142249176461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4028 % Double Excitation Contribution (+/-): 0.2936 % / 1.3036 % ||T1||/||T2|| : 7.8492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.977698 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034378 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060411 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031961 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5981 % Double Excitation Contribution (+/-): 0.2961 % / 2.1058 % ||T1||/||T2|| : 6.3744 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 | 17 | | 0.922683 | | 5 2 | 3 1 | 19 | | 0.259296 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.081345 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.054520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.030996 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244977 6.666159 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244974 6.666078 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 -109.107539324126648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4438 % Double Excitation Contribution (+/-): 0.2863 % / 1.2699 % ||T1||/||T2|| : 7.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.977859 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034070 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059233 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031325 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024949 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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= 0.809390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2889710168 7.8633013631 2 0.6676137935 18.1666954391 3 0.7356442958 20.0178995757 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.063542156805269 @@ 7 2 -108.684899380070831 @@ 7 3 -108.616868877753362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3858 % Double Excitation Contribution : 7.6142 % ||T1||/||T2|| : 3.4833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.949254 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.058062 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104485 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166696 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192235 Printed all double excitations greater than 0.055188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2498 % Double Excitation Contribution : 9.7502 % ||T1||/||T2|| : 3.0424 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 | 20 | | 0.913443 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.171582 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.071085 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.066002 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190000 Printed all double excitations greater than 0.062451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6105 % Double Excitation Contribution : 69.3895 % ||T1||/||T2|| : 0.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.124608 | | 5 3 | 1 1 | 20 | | 0.227337 | | 7 1 | 1 1 | 1 | | -0.460723 | | 7 1 | 1 2 | 9 | | 0.123634 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.198232 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.588863 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.483901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.110654 Printed all double excitations greater than 0.166601 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= 0.735644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289304 7.872350 2 0.668431 18.188931 3 0.738170 20.086618 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= 0.738170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289293 7.872073 2 0.668403 18.188163 3 0.738088 20.084383 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.614425658884272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4436 % Double Excitation Contribution : 7.5564 % ||T1||/||T2|| : 3.4977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.949551 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057885 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.103939 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165931 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192295 Printed all double excitations greater than 0.054978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4463 % Double Excitation Contribution : 9.5537 % ||T1||/||T2|| : 3.0769 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 | 20 | | 0.914795 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.167798 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.070983 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063688 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.084853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.190206 Printed all double excitations greater than 0.061818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8634 % Double Excitation Contribution : 69.1366 % ||T1||/||T2|| : 0.6681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.125756 | | 5 3 | 1 1 | 20 | | 0.223102 | | 7 1 | 1 1 | 1 | | -0.464922 | | 7 1 | 1 2 | 9 | | 0.123461 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.197370 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.587966 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.482715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.111110 Printed all double excitations greater than 0.166297 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= 0.668403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289596 7.880315 2 0.669124 18.207778 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= 0.669124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289593 7.880240 2 0.669117 18.207593 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 -108.683396414933199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4957 % Double Excitation Contribution : 7.5043 % ||T1||/||T2|| : 3.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.949818 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057736 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.103450 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165231 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6144 % Double Excitation Contribution : 9.3856 % ||T1||/||T2|| : 3.1072 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 | 20 | | 0.915973 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.164522 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.070887 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061726 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.084521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.190383 Printed all double excitations greater than 0.061272 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291075 7.920547 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291070 7.920424 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 -109.061442955496773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7278 % Double Excitation Contribution : 7.2722 % ||T1||/||T2|| : 3.5708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.951012 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057028 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101234 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162133 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053934 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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= 0.782457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2427219386 6.6047999276 2 0.6399800669 17.4147434860 3 0.6853595292 18.6495814714 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.109791234973812 @@ 7 2 -108.712533106723725 @@ 7 3 -108.667153644368895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3854 % Double Excitation Contribution (+/-): 0.2967 % / 1.3179 % ||T1||/||T2|| : 7.8060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.977631 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032224 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060893 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034489 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4619 % Double Excitation Contribution (+/-): 0.3116 % / 2.2264 % ||T1||/||T2|| : 6.1968 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 | 20 | | 0.922242 | | 5 3 | 3 1 | 22 | | 0.258933 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.086121 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.055616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0302 % Double Excitation Contribution (+/-): 15.3465 % / 67.6233 % ||T1||/||T2|| : 0.4531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.160558 | | 5 3 | 1 1 | 20 | | 0.194543 | | 7 1 | 1 1 | 1 | | -0.298694 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.374994 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.496894 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.594452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.082535 Printed all double excitations greater than 0.182176 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= 0.685360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243189 6.617509 2 0.640955 17.441284 3 0.689004 18.748758 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= 0.689004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243179 6.617237 2 0.640929 17.440552 3 0.688876 18.745270 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= 0.688876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243179 6.617246 2 0.640929 17.440578 3 0.688880 18.745385 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.663632929662455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3977 % Double Excitation Contribution (+/-): 0.2946 % / 1.3078 % ||T1||/||T2|| : 7.8364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.977677 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032049 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060546 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034409 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5571 % Double Excitation Contribution (+/-): 0.3006 % / 2.1424 % ||T1||/||T2|| : 6.3193 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 | 20 | | 0.922520 | | 5 3 | 3 1 | 22 | | 0.259244 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.082806 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.054901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9087 % Double Excitation Contribution (+/-): 15.1670 % / 67.9243 % ||T1||/||T2|| : 0.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.163145 | | 5 3 | 1 1 | 20 | | 0.179574 | | 7 1 | 1 1 | 1 | | -0.305003 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.372618 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.496740 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.597064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.082240 Printed all double excitations greater than 0.182309 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= 0.640929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243392 6.623038 2 0.641374 17.452671 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= 0.641374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243391 6.623007 2 0.641371 17.452591 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 -108.711142249176461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4028 % Double Excitation Contribution (+/-): 0.2936 % / 1.3036 % ||T1||/||T2|| : 7.8492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.977698 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031961 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060411 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034378 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5981 % Double Excitation Contribution (+/-): 0.2961 % / 2.1058 % ||T1||/||T2|| : 6.3744 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 | 20 | | 0.922683 | | 5 3 | 3 1 | 22 | | 0.259296 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.081345 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.054520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.030996 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244977 6.666159 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244974 6.666078 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 -109.107539324126648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4438 % Double Excitation Contribution (+/-): 0.2863 % / 1.2699 % ||T1||/||T2|| : 7.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.977859 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031325 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059233 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034070 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024949 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 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= 0.908969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2835399884 7.7155155623 2 0.3002066992 8.1690398355 3 0.8884595703 24.1762147214 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.068973185215242 @@ 8 2 -109.052306474337428 @@ 8 3 -108.464053603320721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3772 % Double Excitation Contribution : 2.6228 % ||T1||/||T2|| : 6.0932 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 | 15 | | -0.689809 | | 7 2 | 1 1 | 7 | | 0.689809 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007381 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007381 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007513 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009405 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007513 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009405 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013001 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008112 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021926 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015415 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009542 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007405 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016443 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022992 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007947 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009542 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007405 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014673 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014325 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012324 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.006974 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012324 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.006974 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014325 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006539 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013001 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008112 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016443 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022992 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007947 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009542 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021926 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015415 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009542 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014673 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006539 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007539 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007586 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011040 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023128 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014220 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007648 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023128 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007648 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009421 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008209 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009228 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014220 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008608 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008608 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009860 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009860 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006518 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024205 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008214 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008214 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007972 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006518 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024205 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007972 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010557 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007539 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007586 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011040 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014220 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014220 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023128 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007648 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023128 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007648 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009421 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008209 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009228 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008214 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006518 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006518 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008608 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009860 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007972 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008608 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009860 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008214 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024205 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024205 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007972 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010557 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013001 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018720 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009542 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016739 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.006536 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007415 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011144 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009542 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006644 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018739 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008112 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008117 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007581 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014673 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010240 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010379 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010461 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013001 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011144 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009542 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.006536 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007415 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008112 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018720 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009542 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008117 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007581 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014673 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010240 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010379 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010461 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018739 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016739 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.006478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8169 % Double Excitation Contribution : 4.1831 % ||T1||/||T2|| : 4.7860 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 | 15 | | 0.685706 | | 7 2 | 1 1 | 7 | | 0.685706 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.069759 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.053123 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.069759 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.053123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5762 % Double Excitation Contribution : 22.4238 % ||T1||/||T2|| : 1.8600 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 | 16 | | 0.616505 | | 7 2 | 2 1 | 8 | | 0.616516 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.117742 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.117744 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.139926 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.139928 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.113103 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.113031 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.131550 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.131549 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.113028 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.113101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.176155 Printed all double excitations greater than 0.094707 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= 0.888460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283822 7.723189 2 0.300510 8.177298 3 0.888751 24.184136 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= 0.888751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283818 7.723086 2 0.300506 8.177186 3 0.888747 24.184032 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 -108.463766310536769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3761 % Double Excitation Contribution : 2.6239 % ||T1||/||T2|| : 6.0919 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 | 15 | | -0.689797 | | 7 2 | 1 1 | 7 | | 0.689797 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007383 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007383 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007517 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009412 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007517 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009412 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012999 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008110 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021953 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015455 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009541 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007410 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016464 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023025 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007962 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009541 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007410 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014671 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014324 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012323 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.006979 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012323 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.006979 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014324 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006546 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012999 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008110 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016464 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023025 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007962 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009541 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021953 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015455 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009541 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014671 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006546 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007539 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007586 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011039 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023124 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014218 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007648 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023124 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007648 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009418 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008205 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009229 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014218 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008607 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008607 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009861 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009861 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006518 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024203 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008215 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008215 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007971 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006518 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024203 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007971 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010555 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007539 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007586 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011039 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014218 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014218 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023124 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007648 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023124 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007648 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009418 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008205 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009229 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008215 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006518 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006518 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008607 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009861 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007971 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008607 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009861 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008215 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024203 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024203 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007971 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010555 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012999 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018754 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009541 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016728 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.006522 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007405 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011184 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009541 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006643 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018729 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008110 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008104 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007569 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014671 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010233 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010371 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010457 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012999 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011184 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009541 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.006522 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007405 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008110 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018754 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009541 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008104 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007569 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014671 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010233 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010371 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010457 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018729 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016728 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.006479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8216 % Double Excitation Contribution : 4.1784 % ||T1||/||T2|| : 4.7888 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 | 15 | | 0.685712 | | 7 2 | 1 1 | 7 | | 0.685712 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.069571 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.053068 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.069571 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.053068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8181 % Double Excitation Contribution : 22.1819 % ||T1||/||T2|| : 1.8730 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 | 16 | | 0.617404 | | 7 2 | 2 1 | 8 | | 0.617411 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.117711 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.117712 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.138768 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.138769 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.113000 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.112151 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.131535 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.131534 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.112148 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.112999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.176429 Printed all double excitations greater than 0.094195 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= 0.300506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289790 7.885595 2 0.306912 8.351488 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= 0.306912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289744 7.884326 2 0.306861 8.350115 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.045652072750897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3613 % Double Excitation Contribution : 2.6387 % ||T1||/||T2|| : 6.0743 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 | 15 | | -0.689488 | | 7 2 | 1 1 | 7 | | 0.689488 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007440 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007440 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007585 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009482 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007585 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009482 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012936 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008041 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022608 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016158 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009509 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007452 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016947 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023560 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008226 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009509 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007452 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014593 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014361 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012311 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007051 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012311 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007051 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014361 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006636 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012936 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008041 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016947 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023560 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008226 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009509 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022608 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016158 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009509 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014593 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006636 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007523 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007578 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011013 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023017 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014123 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007640 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023017 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007640 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009305 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008061 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009204 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014123 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008587 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008587 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009873 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009873 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006519 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024096 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008231 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008231 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007960 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006519 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024096 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007960 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010525 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007523 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007578 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011013 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014123 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014123 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023017 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007640 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023017 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007640 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009305 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008061 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009204 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008231 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006519 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006519 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008587 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009873 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007960 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008587 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009873 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008231 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024096 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024096 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007960 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010525 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012936 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019388 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009509 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016510 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007127 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011986 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009509 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006595 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018560 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008041 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.007767 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007204 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014593 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010060 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010208 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010366 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012936 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011986 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009509 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007127 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008041 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019388 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009509 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.007767 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007204 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014593 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010060 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010208 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010366 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018560 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016510 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.006498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9192 % Double Excitation Contribution : 4.0808 % ||T1||/||T2|| : 4.8482 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 | 15 | | 0.685814 | | 7 2 | 1 1 | 7 | | 0.685814 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.065769 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.051947 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.065769 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.051947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040402 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289871 7.887793 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289870 7.887768 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 -109.062643037145520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3612 % Double Excitation Contribution : 2.6388 % ||T1||/||T2|| : 6.0743 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 | 15 | | -0.689485 | | 7 2 | 1 1 | 7 | | 0.689485 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007440 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007440 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007585 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009485 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007585 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009485 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012935 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008040 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022615 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016162 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009509 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007453 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016951 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023564 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008230 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009509 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007453 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014592 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014361 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012311 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007050 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012311 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007050 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014361 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006638 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012935 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008040 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016951 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023564 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008230 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009509 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022615 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016162 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009509 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014592 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006638 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007523 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007578 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011012 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023015 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014122 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007640 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023015 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007640 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009303 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008059 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009203 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014122 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008586 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008586 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009872 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009872 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006519 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024096 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008230 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008230 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007960 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006519 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024096 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007960 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010526 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007523 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007578 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011012 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014122 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014122 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023015 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007640 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023015 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007640 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009303 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008059 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009203 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008230 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006519 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006519 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008586 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009872 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007960 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008586 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009872 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008230 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024096 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024096 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007960 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010526 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012935 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019392 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009509 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016506 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007121 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011990 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009509 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006594 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018556 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008040 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.007767 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007202 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014592 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010057 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010206 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010366 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012935 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011990 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009509 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007121 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008040 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019392 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009509 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.007767 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007202 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014592 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010057 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010206 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010366 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018556 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016506 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.006498 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 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= 0.813090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2465691128 6.7094868618 2 0.2759486125 7.5089437177 3 0.7065434772 19.2260260178 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.105944060816284 @@ 8 2 -109.076564561054496 @@ 8 3 -108.645969696429219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3130 % Double Excitation Contribution (+/-): 0.1103 % / 0.5767 % ||T1||/||T2|| : 12.0235 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 | 15 | | 0.693899 | | 7 2 | 1 1 | 7 | | 0.693899 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004045 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004045 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004155 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004979 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004155 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004979 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003353 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006426 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006946 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003945 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011897 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009359 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003539 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003945 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003777 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007085 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007085 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003777 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003463 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003353 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006501 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011897 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004870 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009359 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003539 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006426 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006946 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003457 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003463 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003457 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003877 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003693 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005631 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011891 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003694 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005315 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003329 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003952 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003796 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004301 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003624 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004947 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004020 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004495 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007033 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005485 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004327 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004913 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012875 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004655 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004328 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006157 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004388 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003383 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011951 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004134 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004157 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004867 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008546 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003938 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003919 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005013 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003877 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003693 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005631 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003796 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003329 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007033 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004301 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011891 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003952 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004947 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004020 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003624 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004495 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003694 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005315 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005485 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004388 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004134 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003383 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004327 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004913 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003938 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012875 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004328 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006157 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008546 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004157 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004867 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011951 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003919 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004655 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005013 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005256 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006676 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005453 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006221 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005150 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003558 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005169 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004922 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009126 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004021 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004037 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003647 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007375 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005171 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004394 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005233 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005277 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005256 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006676 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006501 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004870 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005169 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004922 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003558 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004021 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005453 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006221 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004037 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003647 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007375 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005171 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004394 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005233 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005277 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009126 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.003315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7896 % Double Excitation Contribution (+/-): 0.1354 % / 1.0750 % ||T1||/||T2|| : 9.0343 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 | 15 | | 0.694434 | | 7 2 | 1 1 | 7 | | -0.694434 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035544 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026949 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035544 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0631 % Double Excitation Contribution (+/-): 0.6557 % / 97.2812 % ||T1||/||T2|| : 0.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.071914 | | 8 1 | 1 2 | 4 | | -0.118393 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.679300 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.679300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.028727 Printed all double excitations greater than 0.197926 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= 0.706543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247527 6.735542 2 0.277170 7.542180 3 0.710135 19.323748 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= 0.710135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247498 6.734765 2 0.277136 7.541261 3 0.710016 19.320527 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= 0.710016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247499 6.734791 2 0.277137 7.541291 3 0.710020 19.320628 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 -108.642493130156510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3142 % Double Excitation Contribution (+/-): 0.1098 % / 0.5760 % ||T1||/||T2|| : 12.0344 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 | 15 | | 0.693848 | | 7 2 | 1 1 | 7 | | 0.693848 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004050 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004050 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004160 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004984 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004160 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004984 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003351 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006464 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006997 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003948 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011903 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009394 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003554 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003948 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003779 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007073 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007073 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003779 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003472 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003351 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006439 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011903 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004842 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009394 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003554 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006464 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006997 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003466 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003472 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003466 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003877 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003691 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005629 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011873 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003686 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005300 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003330 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003950 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003787 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004299 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003620 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004937 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004008 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004494 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007018 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005489 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004323 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004912 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012826 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004643 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004276 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006125 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004390 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003385 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011931 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004135 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004155 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004860 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008522 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003935 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003917 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005009 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003877 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003691 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005629 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003787 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003330 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007018 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004299 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011873 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003950 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004937 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004008 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003620 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004494 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003686 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005300 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005489 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004390 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004135 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003385 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004323 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004912 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003935 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012826 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004276 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006125 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008522 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004155 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004860 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011931 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003917 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004643 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005009 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005250 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006667 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005370 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006270 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005132 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003524 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005220 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004920 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009097 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004011 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004015 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003618 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007365 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005157 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004381 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005216 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005264 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005250 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006667 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006439 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004842 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005220 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004920 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003524 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004011 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005370 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006270 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004015 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003618 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007365 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005157 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004381 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005216 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005264 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009097 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7987 % Double Excitation Contribution (+/-): 0.1349 % / 1.0663 % ||T1||/||T2|| : 9.0689 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 | 15 | | 0.694413 | | 7 2 | 1 1 | 7 | | -0.694413 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035072 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026820 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035072 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0954 % Double Excitation Contribution (+/-): 0.6508 % / 97.2538 % ||T1||/||T2|| : 0.1463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.072814 | | 8 1 | 1 2 | 4 | | -0.119162 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.679149 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.679149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.028951 Printed all double excitations greater than 0.197894 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= 0.277137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250511 6.816755 2 0.280987 7.646049 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= 0.280987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250491 6.816201 2 0.280963 7.645391 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 -109.071550214074591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3190 % Double Excitation Contribution (+/-): 0.1081 % / 0.5730 % ||T1||/||T2|| : 12.0762 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 | 15 | | 0.693690 | | 7 2 | 1 1 | 7 | | 0.693690 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004067 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004067 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004173 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004998 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004173 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004998 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003344 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006574 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007130 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003954 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011917 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009476 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003592 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003954 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003781 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007034 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007034 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003781 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003495 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003344 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006231 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011917 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004758 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009476 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003592 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006574 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007130 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003488 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003495 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003488 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003874 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003682 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005619 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011813 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003657 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005240 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003334 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003944 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003757 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004290 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003608 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004897 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003964 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004490 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006971 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005503 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004309 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004903 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012668 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004603 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004116 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006027 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004398 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003390 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011869 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004132 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004148 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004836 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008439 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003923 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003909 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004996 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003874 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003682 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005619 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003757 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003334 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006971 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004290 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011813 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003944 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004897 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003964 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003608 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004490 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003657 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005240 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005503 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004398 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004132 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003390 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004309 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004903 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003923 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012668 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004116 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006027 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008439 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004148 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004836 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011869 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003909 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004603 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004996 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005228 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006636 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005112 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006402 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005072 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003394 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005358 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004916 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009002 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003982 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003942 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003523 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007329 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005098 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004333 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005161 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005224 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005228 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006636 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006231 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004758 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005358 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004916 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003394 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003982 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005112 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006402 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003942 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003523 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007329 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005098 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004333 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005161 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005224 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009002 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8282 % Double Excitation Contribution (+/-): 0.1330 % / 1.0389 % ||T1||/||T2|| : 9.1835 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 | 15 | | 0.694359 | | 7 2 | 1 1 | 7 | | -0.694359 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.033634 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026392 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.033634 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021650 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250663 6.820883 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250662 6.820859 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 -109.101851226984152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3193 % Double Excitation Contribution (+/-): 0.1080 % / 0.5728 % ||T1||/||T2|| : 12.0788 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 | 15 | | 0.693684 | | 7 2 | 1 1 | 7 | | 0.693684 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004068 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004068 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004173 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004999 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004173 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004999 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003343 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006578 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007135 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003955 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011917 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009479 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003594 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003955 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003780 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007031 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007031 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003780 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003497 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003343 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006219 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011917 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004755 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009479 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003594 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006578 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007135 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003489 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003497 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003489 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003873 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003682 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005618 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011810 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003655 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005237 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003335 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003944 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003755 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004289 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003607 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004895 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003962 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004490 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006969 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005504 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004308 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004902 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012660 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004601 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004110 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006022 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004398 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003390 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011866 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004132 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004147 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004835 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008435 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003923 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003909 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004995 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003873 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003682 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005618 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003755 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003335 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006969 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004289 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011810 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003944 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004895 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003962 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003607 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004490 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003655 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005237 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005504 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004398 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004132 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003390 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004308 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004902 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003923 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012660 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004110 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006022 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008435 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004147 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004835 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011866 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003909 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004601 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004995 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005227 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006634 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005100 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006408 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005067 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003387 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005364 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004916 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008996 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003980 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003939 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003519 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007328 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005095 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004329 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005157 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005222 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005227 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006634 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006219 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004755 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005364 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004916 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003387 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003980 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005100 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006408 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003939 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003519 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007328 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005095 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004329 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005157 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005222 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008996 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003300 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9294136322 Total MP2 energy: -109.3418940710 Total CC2 energy: -109.3531374606 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6535687 | 17.78451 | 143441.751 | 94.06 | | ^1Ag | 2 | 0.7848918 | 21.35799 | 172263.842 | 95.32 | | ^1Ag | 3 | 0.7945442 | 21.62065 | 174382.298 | 90.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6148907 | 16.73203 | 134952.919 | 98.14 | | ^3Ag | 2 | 0.7434201 | 20.22949 | 163161.856 | 98.68 | | ^3Ag | 3 | 0.7736084 | 21.05096 | 169787.417 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4954201 | 13.48107 | 108732.133 | 90.44 | | ^1B3u | 2 | 0.6882135 | 18.72724 | 151045.411 | 96.79 | | ^1B3u | 3 | 0.7560478 | 20.57311 | 165933.301 | 94.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4042509 | 11.00023 | 88722.812 | 98.02 | | ^3B3u | 2 | 0.6621682 | 18.01851 | 145329.119 | 99.05 | | ^3B3u | 3 | 0.7481918 | 20.35934 | 164209.127 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4954201 | 13.48107 | 108732.133 | 90.44 | | ^1B2u | 2 | 0.6882135 | 18.72724 | 151045.411 | 96.79 | | ^1B2u | 3 | 0.7560478 | 20.57311 | 165933.301 | 94.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4042509 | 11.00023 | 88722.812 | 98.02 | | ^3B2u | 2 | 0.6621682 | 18.01851 | 145329.119 | 99.05 | | ^3B2u | 3 | 0.7481918 | 20.35934 | 164209.127 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7946975 | 21.62482 | 174415.938 | 95.30 | | ^1B1g | 2 | 0.7998901 | 21.76612 | 175555.574 | 95.76 | | ^1B1g | 3 | 1.2063131 | 32.82545 | 264755.124 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7838384 | 21.32933 | 172032.639 | 98.86 | | ^3B1g | 2 | 0.8001971 | 21.77447 | 175622.954 | 98.67 | | ^3B1g | 3 | 1.2020318 | 32.70895 | 263815.489 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3368519 | 9.16621 | 73930.441 | 97.65 | | ^1B1u | 2 | 0.5161322 | 14.04467 | 113277.933 | 97.21 | | ^1B1u | 3 | 0.6532339 | 17.77540 | 143368.274 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2326982 | 6.33204 | 51071.349 | 99.48 | | ^3B1u | 2 | 0.2751211 | 7.48643 | 60382.106 | 99.45 | | ^3B1u | 3 | 0.6173678 | 16.79943 | 135496.560 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2972800 | 8.08940 | 65245.422 | 94.90 | | ^1B2g | 2 | 0.7045939 | 19.17298 | 154640.488 | 96.67 | | ^1B2g | 3 | 0.8831574 | 24.03194 | 193830.645 | 91.10 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2543329 | 6.92075 | 55819.621 | 98.68 | | ^3B2g | 2 | 0.6739626 | 18.33946 | 147917.697 | 99.12 | | ^3B2g | 3 | 0.8545841 | 23.25442 | 187559.532 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2972800 | 8.08940 | 65245.422 | 94.90 | | ^1B3g | 2 | 0.7045939 | 19.17298 | 154640.488 | 96.67 | | ^1B3g | 3 | 0.8831574 | 24.03194 | 193830.645 | 91.10 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2543329 | 6.92075 | 55819.621 | 98.68 | | ^3B3g | 2 | 0.6739626 | 18.33946 | 147917.697 | 99.12 | | ^3B3g | 3 | 0.8545841 | 23.25442 | 187559.532 | 98.41 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3139049 | 8.54179 | 68894.154 | 98.03 | | ^1Au | 2 | 0.3368517 | 9.16620 | 73930.409 | 97.65 | | ^1Au | 3 | 0.9386902 | 25.54306 | 206018.683 | 94.89 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2751213 | 7.48643 | 60382.156 | 99.45 | | ^3Au | 2 | 0.3120757 | 8.49201 | 68492.704 | 99.27 | | ^3Au | 3 | 0.9299113 | 25.30417 | 204091.935 | 98.65 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6995687466 2 ^1Ag -108.5682456379 3 ^1Ag -108.5585932400 1 ^3Ag -108.7382467126 2 ^3Ag -108.6097173351 3 ^3Ag -108.5795290578 1 ^1B3u -108.8577174065 2 ^1B3u -108.6649239236 3 ^1B3u -108.5970897051 1 ^3B3u -108.9488865830 2 ^3B3u -108.6909692675 3 ^3B3u -108.6049456213 1 ^1B2u -108.8577174065 2 ^1B2u -108.6649239236 3 ^1B2u -108.5970897051 1 ^3B2u -108.9488865830 2 ^3B2u -108.6909692675 3 ^3B2u -108.6049456213 1 ^1B1g -108.5584399671 2 ^1B1g -108.5532474042 3 ^1B1g -108.1468243438 1 ^3B1g -108.5692990757 2 ^3B1g -108.5529403953 3 ^3B1g -108.1511056390 1 ^1B1u -109.0162855819 2 ^1B1u -108.8370052145 3 ^1B1u -108.6999035331 1 ^3B1u -109.1204392698 2 ^3B1u -109.0780163408 3 ^3B1u -108.7357697011 1 ^1B2g -109.0558574421 2 ^1B2g -108.6485435455 3 ^1B2g -108.4699800498 1 ^3B2g -109.0988045532 2 ^3B2g -108.6791748361 3 ^3B2g -108.4985533469 1 ^1B3g -109.0558574421 2 ^1B3g -108.6485435455 3 ^1B3g -108.4699800498 1 ^3B3g -109.0988045532 2 ^3B3g -108.6791748361 3 ^3B3g -108.4985533469 1 ^1Au -109.0392325960 2 ^1Au -109.0162857266 3 ^1Au -108.4144472634 1 ^3Au -109.0780161140 2 ^3Au -109.0410617368 3 ^3Au -108.4232261736 Total SCF energy: -108.9294136322 Total RSTAR energy: -109.3531374606 Total CCSD energy: -109.3271667834 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5943992 | 16.17443 | 130455.554 | 2.72 | | ^1Ag | 2 | 0.6606228 | 17.97646 | 144989.955 | 92.18 | | ^1Ag | 3 | 0.7438144 | 20.24022 | 163248.401 | 12.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6213893 | 16.90886 | 136379.176 | 98.40 | | ^3Ag | 2 | 0.7319139 | 19.91639 | 160636.534 | 96.85 | | ^3Ag | 3 | 0.7565982 | 20.58808 | 166054.099 | 96.36 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4752809 | 12.93305 | 104312.103 | 79.02 | | ^1B3u | 2 | 0.6716494 | 18.27651 | 147410.004 | 94.67 | | ^1B3u | 3 | 0.7030361 | 19.13059 | 154298.598 | 20.48 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3971712 | 10.80758 | 87168.998 | 97.48 | | ^3B3u | 2 | 0.6203778 | 16.88134 | 136157.197 | 11.26 | | ^3B3u | 3 | 0.6465351 | 17.59312 | 141898.054 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4752809 | 12.93305 | 104312.103 | 79.02 | | ^1B2u | 2 | 0.6716494 | 18.27651 | 147410.004 | 94.67 | | ^1B2u | 3 | 0.7030361 | 19.13059 | 154298.598 | 20.48 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3971712 | 10.80758 | 87168.998 | 97.48 | | ^3B2u | 2 | 0.6203778 | 16.88134 | 136157.197 | 11.26 | | ^3B2u | 3 | 0.6465351 | 17.59312 | 141898.054 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6589291 | 17.93037 | 144618.225 | 0.02 | | ^1B1g | 2 | 0.7189351 | 19.56322 | 157788.011 | 30.49 | | ^1B1g | 3 | 0.7275544 | 19.79776 | 159679.732 | 13.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5942536 | 16.17046 | 130423.581 | 1.05 | | ^3B1g | 2 | 0.6520317 | 17.74269 | 143104.425 | 5.72 | | ^3B1g | 3 | 0.7002323 | 19.05429 | 153683.215 | 0.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3137192 | 8.53673 | 68853.402 | 96.21 | | ^1B1u | 2 | 0.5155754 | 14.02952 | 113155.711 | 96.48 | | ^1B1u | 3 | 0.6628339 | 18.03663 | 145475.224 | 93.97 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2025908 | 5.51278 | 44463.532 | 99.42 | | ^3B1u | 2 | 0.2522140 | 6.86309 | 55354.574 | 99.36 | | ^3B1u | 3 | 0.6197120 | 16.86322 | 136011.068 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2939226 | 7.99804 | 64508.554 | 94.14 | | ^1B2g | 2 | 0.6847866 | 18.63399 | 150293.292 | 94.19 | | ^1B2g | 3 | 0.8093896 | 22.02461 | 177640.488 | 47.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2470940 | 6.72377 | 54230.865 | 98.70 | | ^3B2g | 2 | 0.6542172 | 17.80215 | 143584.071 | 98.63 | | ^3B2g | 3 | 0.7824570 | 21.29174 | 171729.467 | 39.53 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2939226 | 7.99804 | 64508.554 | 94.14 | | ^1B3g | 2 | 0.6847866 | 18.63399 | 150293.292 | 94.19 | | ^1B3g | 3 | 0.8093896 | 22.02461 | 177640.488 | 47.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2470940 | 6.72377 | 54230.865 | 98.70 | | ^3B3g | 2 | 0.6542172 | 17.80215 | 143584.071 | 98.63 | | ^3B3g | 3 | 0.7824570 | 21.29174 | 171729.467 | 39.53 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2950578 | 8.02893 | 64757.691 | 97.38 | | ^1Au | 2 | 0.3137192 | 8.53673 | 68853.399 | 96.21 | | ^1Au | 3 | 0.9089689 | 24.73430 | 199495.604 | 87.19 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2522140 | 6.86309 | 55354.579 | 99.36 | | ^3Au | 2 | 0.2871203 | 7.81294 | 63015.631 | 98.97 | | ^3Au | 3 | 0.8130904 | 22.12531 | 178452.707 | 3.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7327675371 2 ^1Ag -108.6665439361 3 ^1Ag -108.5833523342 1 ^3Ag -108.7057775283 2 ^3Ag -108.5952528753 3 ^3Ag -108.5705686296 1 ^1B3u -108.8518858688 2 ^1B3u -108.6555173814 3 ^1B3u -108.6241306370 1 ^3B3u -108.9299955995 2 ^3B3u -108.7067889428 3 ^3B3u -108.6806316731 1 ^1B2u -108.8518858688 2 ^1B2u -108.6555173814 3 ^1B2u -108.6241306370 1 ^3B2u -108.9299955995 2 ^3B2u -108.7067889428 3 ^3B2u -108.6806316731 1 ^1B1g -108.6682376584 2 ^1B1g -108.6082317005 3 ^1B1g -108.5996123825 1 ^3B1g -108.7329132184 2 ^3B1g -108.6751350413 3 ^3B1g -108.6269345289 1 ^1B1u -109.0134475984 2 ^1B1u -108.8115914242 3 ^1B1u -108.6643328859 1 ^3B1u -109.1245760218 2 ^3B1u -109.0749527844 3 ^3B1u -108.7074547520 1 ^1B2g -109.0332441841 2 ^1B2g -108.6423801528 3 ^1B2g -108.5177771598 1 ^3B2g -109.0800727811 2 ^3B2g -108.6729496137 3 ^3B2g -108.5447097514 1 ^1B3g -109.0332441841 2 ^1B3g -108.6423801528 3 ^1B3g -108.5177771598 1 ^3B3g -109.0800727811 2 ^3B3g -108.6729496137 3 ^3B3g -108.5447097514 1 ^1Au -109.0321090313 2 ^1Au -109.0134476092 3 ^1Au -108.4181979231 1 ^3Au -109.0749527623 2 ^3Au -109.0400464395 3 ^3Au -108.5140764153 Total SCF energy: -108.9294136322 Total RSTAR energy: -109.3271667834 Total CC3 energy: -109.3525131736 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5123919 | 13.94289 | 112457.013 | 1.39 | | ^1Ag | 2 | 0.6307346 | 17.16316 | 138430.237 | 27.67 | | ^1Ag | 3 | 0.6608237 | 17.98193 | 145034.044 | 84.75 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6149727 | 16.73426 | 134970.904 | 97.95 | | ^3Ag | 2 | 0.6793825 | 18.48694 | 149107.218 | 33.55 | | ^3Ag | 3 | 0.7338445 | 19.96892 | 161060.252 | 96.04 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4550035 | 12.38127 | 99861.721 | 62.15 | | ^1B3u | 2 | 0.6057730 | 16.48392 | 132951.803 | 28.55 | | ^1B3u | 3 | 0.6489111 | 17.65777 | 142419.531 | 39.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3933201 | 10.70278 | 86323.778 | 95.83 | | ^3B3u | 2 | 0.5212721 | 14.18453 | 114405.995 | 3.70 | | ^3B3u | 3 | 0.5728346 | 15.58762 | 125722.670 | 12.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4550035 | 12.38127 | 99861.721 | 62.15 | | ^1B2u | 2 | 0.6057730 | 16.48392 | 132951.803 | 28.55 | | ^1B2u | 3 | 0.6489111 | 17.65777 | 142419.531 | 39.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3933201 | 10.70278 | 86323.778 | 95.83 | | ^3B2u | 2 | 0.5212721 | 14.18453 | 114405.995 | 3.70 | | ^3B2u | 3 | 0.5728346 | 15.58762 | 125722.670 | 12.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5817483 | 15.83018 | 127678.992 | 0.02 | | ^1B1g | 2 | 0.6108299 | 16.62153 | 134061.664 | 0.42 | | ^1B1g | 3 | 0.6510763 | 17.71669 | 142894.739 | 0.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5151292 | 14.01738 | 113057.789 | 0.55 | | ^3B1g | 2 | 0.5647011 | 15.36630 | 123937.563 | 1.65 | | ^3B1g | 3 | 0.5913377 | 16.09112 | 129783.612 | 0.90 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3068596 | 8.35007 | 67347.896 | 95.92 | | ^1B1u | 2 | 0.4767766 | 12.97375 | 104640.358 | 96.27 | | ^1B1u | 3 | 0.6545087 | 17.81009 | 143648.059 | 92.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2042971 | 5.55921 | 44838.034 | 99.36 | | ^3B1u | 2 | 0.2506620 | 6.82086 | 55013.947 | 99.32 | | ^3B1u | 3 | 0.6119300 | 16.65146 | 134303.117 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2910702 | 7.92042 | 63882.528 | 92.73 | | ^1B2g | 2 | 0.6691168 | 18.20759 | 146854.153 | 90.61 | | ^1B2g | 3 | 0.7380875 | 20.08438 | 161991.484 | 30.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2449738 | 6.66608 | 53765.545 | 98.44 | | ^3B2g | 2 | 0.6413709 | 17.45259 | 140764.646 | 97.60 | | ^3B2g | 3 | 0.6888802 | 18.74538 | 151191.736 | 16.91 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2910702 | 7.92042 | 63882.528 | 92.73 | | ^1B3g | 2 | 0.6691168 | 18.20759 | 146854.153 | 90.61 | | ^1B3g | 3 | 0.7380875 | 20.08438 | 161991.484 | 30.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2449738 | 6.66608 | 53765.545 | 98.44 | | ^3B3g | 2 | 0.6413709 | 17.45259 | 140764.646 | 97.60 | | ^3B3g | 3 | 0.6888802 | 18.74538 | 151191.736 | 16.91 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2898701 | 7.88777 | 63619.141 | 97.36 | | ^1Au | 2 | 0.3068611 | 8.35012 | 67348.226 | 95.92 | | ^1Au | 3 | 0.8887469 | 24.18403 | 195057.388 | 77.82 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2506619 | 6.82086 | 55013.938 | 99.32 | | ^3Au | 2 | 0.2809630 | 7.64539 | 61664.241 | 98.83 | | ^3Au | 3 | 0.7100200 | 19.32063 | 155831.386 | 2.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8401213177 2 ^1Ag -108.7217785968 3 ^1Ag -108.6916894421 1 ^3Ag -108.7375404810 2 ^3Ag -108.6731306944 3 ^3Ag -108.6186686621 1 ^1B3u -108.8975096906 2 ^1B3u -108.7467401827 3 ^1B3u -108.7036020395 1 ^3B3u -108.9591930993 2 ^3B3u -108.8312411023 3 ^3B3u -108.7796785354 1 ^1B2u -108.8975096906 2 ^1B2u -108.7467401827 3 ^1B2u -108.7036020395 1 ^3B2u -108.9591930993 2 ^3B2u -108.8312411023 3 ^3B2u -108.7796785354 1 ^1B1g -108.7707648738 2 ^1B1g -108.7416832824 3 ^1B1g -108.7014368294 1 ^3B1g -108.8373839795 2 ^3B1g -108.7878120827 3 ^3B1g -108.7611755198 1 ^1B1u -109.0456535767 2 ^1B1u -108.8757366162 3 ^1B1u -108.6980044503 1 ^3B1u -109.1482160585 2 ^3B1u -109.1018511861 3 ^3B1u -108.7405831400 1 ^1B2g -109.0614429555 2 ^1B2g -108.6833964149 3 ^1B2g -108.6144256589 1 ^3B2g -109.1075393241 2 ^3B2g -108.7111422492 3 ^3B2g -108.6636329297 1 ^1B3g -109.0614429555 2 ^1B3g -108.6833964149 3 ^1B3g -108.6144256589 1 ^3B3g -109.1075393241 2 ^3B3g -108.7111422492 3 ^3B3g -108.6636329297 1 ^1Au -109.0626430371 2 ^1Au -109.0456520728 3 ^1Au -108.4637663105 1 ^3Au -109.1018512270 2 ^3Au -109.0715502141 3 ^3Au -108.6424931302 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8126.958 1739.117 Date and time (Linux) : Wed Oct 9 09:56:02 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 15 minutes 28 seconds Total wall time used in DALTON: 28 minutes 59 seconds Date and time (Linux) : Wed Oct 9 09:56:02 2019 Host name : nazare073.cluster