************************************************************************ *************** 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 09:32:02 2019 Host name : nazare086.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 2.800 ******************************************************************* *********** 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 1.40000000 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 1.4000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000 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: 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.371340 0.000000 1.000000 0.000000 IC 15.371340 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32878.01 MHz ( 1.096692 cm-1) @ Nuclear repulsion energy : 17.500000000000 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 0.38 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.672362 -1.218616 -0.531942 Huckel EHT eigenvalues for symmetry : 2 -0.590755 Huckel EHT eigenvalues for symmetry : 3 -0.590755 Huckel EHT eigenvalues for symmetry : 5 -15.673619 -0.856611 -0.324449 Huckel EHT eigenvalues for symmetry : 6 -0.426645 Huckel EHT eigenvalues for symmetry : 7 -0.426645 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:32:03 2019 Host name : nazare086.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 -108.569163233 1.78D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012183 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.713148173 2.95D-01 -1.44D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011070 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.717927521 7.00D-02 -4.78D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012191 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.718396429 1.45D-02 -4.69D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011565 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.718419097 3.05D-03 -2.27D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011662 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.718420107 4.35D-04 -1.01D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011627 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.718420125 4.73D-05 -1.81D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011629 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.718420125 7.66D-06 -2.65D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011629 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.718420125 6.14D-07 -6.82D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.718420124968 6.14D-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 -15.78293017 -1.24177353 -0.58180743 0.38731026 0.58890464 1.08929099 1.63566985 1.86313209 2.80224104 3.88259059 3.89108097 4.72787126 5.50212712 6.11513148 8.24537642 11.68333158 2 B3u -0.49192452 0.56628863 1.13685239 2.56470417 3.82759330 4.11162026 4.95110210 5.44240481 3 B2u -0.49192452 0.56628863 1.13685239 2.56470417 3.82759330 4.11162026 4.95110210 5.44240481 4 B1g 1.08929099 3.88259059 4.72787126 5 B1u -15.78212931 -0.88654689 0.28277829 0.52462373 0.80194429 1.38336642 1.84760921 1.95230108 3.94379673 4.54538324 4.85785233 4.89265317 5.99808172 8.74547206 9.42474042 11.76372983 6 B2g 0.01066340 0.66056963 1.79677900 2.82936917 4.23676635 4.89123580 5.52291870 5.86708822 7 B3g 0.01066340 0.66056963 1.79677900 2.82936917 4.23676635 4.89123580 5.52291870 5.86708822 8 Au 1.38336642 4.54538324 4.89265317 E(LUMO) : 0.01066340 au (symmetry 6) - E(HOMO) : -0.49192452 au (symmetry 3) ------------------------------------------ gap : 0.50258792 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.162 0.032 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.718420124968 @ Nuclear repulsion: 17.500000000000 @ Electronic energy: -126.218420124968 @ Final gradient norm: 0.000000614481 Date and time (Linux) : Wed Oct 9 09:32:03 2019 Host name : nazare086.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 0.7048 -0.0065 0.0023 0.0207 -0.0374 0.0000 0.1925 2 N :s -0.0098 0.6432 0.2140 -0.2372 -0.1137 -0.0000 0.9607 3 N :s 0.0026 0.0043 -0.0038 -0.5720 -0.0602 0.0000 -0.6395 4 N :s 0.0005 -0.0817 0.1307 2.2917 0.0603 -0.0000 1.2213 5 N :pz -0.0035 -0.1673 0.6665 -0.1027 -0.0053 -0.0000 -0.0954 6 N :pz 0.0025 0.0039 -0.0198 -0.0809 1.0706 0.0000 0.7333 7 N :pz 0.0009 0.0339 -0.0394 0.0826 -1.0828 -0.0000 -0.5645 8 N :dxx 0.0007 -0.0014 0.0021 -0.0624 0.0024 0.0071 -0.0831 9 N :dyy 0.0007 -0.0014 0.0021 -0.0624 0.0024 -0.0071 -0.0831 10 N :dzz 0.0009 0.0057 -0.0069 -0.0632 -0.0116 0.0000 -0.0674 11 N :dxx 0.0014 -0.0025 -0.0018 -0.4154 -0.0392 -0.3310 -0.7465 12 N :dyy 0.0014 -0.0025 -0.0018 -0.4154 -0.0392 0.3310 -0.7465 13 N :dzz 0.0015 0.0118 -0.0212 -0.4298 -0.0779 0.0000 -0.1010 14 N :fxxz -0.0000 0.0006 0.0003 0.0022 -0.0692 0.0071 -0.0452 15 N :fyyz -0.0000 0.0006 0.0003 0.0022 -0.0692 -0.0071 -0.0452 16 N :fzzz -0.0001 -0.0019 0.0024 0.0064 -0.0706 -0.0000 -0.0366 Orbital 8 9 10 11 12 13 1 N :s -0.5477 -0.0051 0.0000 0.1428 -0.0000 0.0545 2 N :s -2.6588 -0.1106 0.0000 0.2817 0.0000 0.3193 3 N :s 0.7153 0.0206 0.0000 -0.1317 -0.0000 0.0825 4 N :s -0.4187 0.0255 -0.0000 -0.2636 0.0000 -0.2972 5 N :pz -0.2962 3.1565 -0.0000 0.3446 0.0000 0.6244 6 N :pz 0.8547 -4.5926 0.0000 0.4607 -0.0000 -3.3711 7 N :pz -0.2212 -0.3016 -0.0000 -0.1460 0.0000 0.4187 8 N :dxx 0.1067 -0.0000 -0.0105 -0.1311 -0.4108 -0.2099 9 N :dyy 0.1067 -0.0000 0.0105 -0.1311 0.4108 -0.2099 10 N :dzz 0.1121 -0.0172 0.0000 0.2202 -0.0000 0.3609 11 N :dxx 0.5112 0.0530 -0.0310 0.1167 0.1911 0.1864 12 N :dyy 0.5112 0.0530 0.0310 0.1167 -0.1911 0.1864 13 N :dzz 0.8233 0.0285 0.0000 -0.1299 -0.0000 -0.2400 14 N :fxxz -0.0641 0.2622 -0.3373 0.0587 0.0193 0.4029 15 N :fyyz -0.0641 0.2622 0.3373 0.0587 -0.0193 0.4029 16 N :fzzz -0.0374 0.3422 -0.0000 -0.2423 0.0000 0.4812 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6143 -0.1388 0.1912 -3.1079 0.2906 -0.0000 0.1311 2 N :px -0.0197 -1.1100 0.0985 4.7533 -0.7761 0.0000 -0.4627 3 N :px 0.0369 0.8696 -0.0831 0.4190 0.0346 0.0000 -0.0016 4 N :dxz -0.0083 0.0010 0.0072 -0.0007 -0.2041 -0.0000 0.8157 5 N :dxz -0.0343 0.0688 0.5976 0.0972 0.1621 0.0000 -0.3814 6 N :fxxx 0.0010 0.0773 -0.0072 -0.3333 -0.0236 -0.1434 0.0216 7 N :fxyy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 0.4301 0.0216 8 N :fxzz 0.0050 0.0764 -0.0001 -0.3225 0.4707 0.0000 0.1508 Orbital 8 1 N :px -0.8476 2 N :px 4.8133 3 N :px -0.2367 4 N :dxz 0.0399 5 N :dxz 0.0246 6 N :fxxx -0.6965 7 N :fxyy -0.6965 8 N :fxzz -0.6543 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6143 -0.1388 0.1912 -3.1079 0.2906 -0.0000 0.1311 2 N :py -0.0197 -1.1100 0.0985 4.7533 -0.7761 -0.0000 -0.4627 3 N :py 0.0369 0.8696 -0.0831 0.4190 0.0346 0.0000 -0.0016 4 N :dyz -0.0083 0.0010 0.0072 -0.0007 -0.2041 -0.0000 0.8157 5 N :dyz -0.0343 0.0688 0.5976 0.0972 0.1621 0.0000 -0.3814 6 N :fxxy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 0.4301 0.0216 7 N :fyyy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 -0.1434 0.0216 8 N :fyzz 0.0050 0.0764 -0.0001 -0.3225 0.4707 0.0000 0.1508 Orbital 8 1 N :py -0.8476 2 N :py 4.8133 3 N :py -0.2367 4 N :dyz 0.0399 5 N :dyz 0.0246 6 N :fxxy -0.6965 7 N :fyyy -0.6965 8 N :fyzz -0.6543 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0142 0.0211 0.8217 2 N :dxy 0.6621 0.0621 -0.3822 3 N :fxyz -0.0142 0.6745 -0.0387 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7042 0.0013 0.0180 0.0136 -0.1709 -0.0000 -0.3570 2 N :s -0.0122 0.7113 -0.3303 0.0131 -0.8443 -0.0000 -1.6878 3 N :s 0.0034 0.0136 -0.0878 -0.4615 -0.7600 0.0000 0.6541 4 N :s -0.0019 -0.0097 -0.8703 1.9241 8.0175 -0.0000 1.0079 5 N :pz -0.0049 0.2169 0.5715 -0.5952 0.2960 0.0000 -0.7698 6 N :pz 0.0071 -0.0189 -0.1075 -0.1745 0.3496 -0.0000 0.0259 7 N :pz 0.0030 -0.0232 1.1171 0.6387 -3.4861 0.0000 -1.1055 8 N :dxx 0.0009 0.0021 -0.0171 -0.0507 -0.0602 0.0055 0.0961 9 N :dyy 0.0009 0.0021 -0.0171 -0.0507 -0.0602 -0.0055 0.0961 10 N :dzz 0.0010 -0.0008 0.0025 -0.0451 -0.0896 0.0000 0.0571 11 N :dxx 0.0018 0.0049 -0.0475 -0.3057 -0.6520 -0.3880 0.3429 12 N :dyy 0.0018 0.0049 -0.0475 -0.3057 -0.6520 0.3880 0.3429 13 N :dzz 0.0004 0.0019 -0.1057 -0.5098 -0.4302 0.0000 1.3188 14 N :fxxz -0.0004 0.0009 0.0081 0.0100 -0.0107 -0.0058 -0.0144 15 N :fyyz -0.0004 0.0009 0.0081 0.0100 -0.0107 0.0058 -0.0144 16 N :fzzz -0.0002 0.0007 0.0135 0.0250 -0.0363 0.0000 -0.0644 Orbital 8 9 10 11 12 1 N :s 0.2743 0.0488 -0.0000 0.0209 -0.0000 2 N :s 1.5410 0.2942 -0.0000 0.1901 -0.0000 3 N :s -1.0209 -0.2555 -0.0000 -0.1385 0.0000 4 N :s 6.0838 0.1714 0.0000 2.5938 0.0000 5 N :pz -0.3120 -2.4933 -0.0000 0.5146 -0.0000 6 N :pz 0.1129 4.1394 0.0000 0.0453 0.0000 7 N :pz -2.3163 0.7874 -0.0000 -1.6509 0.0000 8 N :dxx -0.1163 -0.0094 -0.1731 0.1898 -0.3820 9 N :dyy -0.1163 -0.0094 0.1731 0.1898 0.3820 10 N :dzz -0.1333 -0.0645 -0.0000 -0.4606 0.0000 11 N :dxx -1.1357 -0.1558 0.0539 -0.3663 0.2411 12 N :dyy -1.1357 -0.1558 -0.0539 -0.3663 -0.2411 13 N :dzz -0.2525 -0.7082 -0.0000 0.6101 -0.0000 14 N :fxxz -0.0113 -0.0233 0.3348 -0.0941 -0.1721 15 N :fyyz -0.0113 -0.0233 -0.3348 -0.0941 0.1721 16 N :fzzz -0.0257 -0.3014 -0.0000 -0.2558 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7037 -0.1928 0.3567 -3.1925 0.0000 -0.1514 0.2052 2 N :px -0.0942 -1.0922 -0.4351 4.9686 0.0000 0.2097 -2.5545 3 N :px 0.2270 1.3999 0.5205 0.2340 0.0000 -0.1830 0.5219 4 N :dxz 0.0050 0.0124 0.0188 0.0038 0.0000 -0.8084 0.2439 5 N :dxz 0.0116 -0.0379 -1.0971 -0.2037 -0.0000 0.5393 -0.5414 6 N :fxxx 0.0072 0.0721 0.0325 -0.3158 -0.1453 -0.0445 0.3098 7 N :fxyy 0.0072 0.0721 0.0325 -0.3158 0.4360 -0.0445 0.3098 8 N :fxzz 0.0051 0.0771 0.0243 -0.3734 -0.0000 0.1176 0.8210 Orbital 8 1 N :px -1.5563 2 N :px 5.5196 3 N :px -0.0375 4 N :dxz 0.2065 5 N :dxz -0.6409 6 N :fxxx -0.7522 7 N :fxyy -0.7522 8 N :fxzz -0.2632 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7037 -0.1928 0.3567 -3.1925 0.0000 -0.1514 0.2052 2 N :py -0.0942 -1.0922 -0.4351 4.9686 -0.0000 0.2097 -2.5545 3 N :py 0.2270 1.3999 0.5205 0.2340 0.0000 -0.1830 0.5219 4 N :dyz 0.0050 0.0124 0.0188 0.0038 0.0000 -0.8084 0.2439 5 N :dyz 0.0116 -0.0379 -1.0971 -0.2037 -0.0000 0.5393 -0.5414 6 N :fxxy 0.0072 0.0721 0.0325 -0.3158 0.4360 -0.0445 0.3098 7 N :fyyy 0.0072 0.0721 0.0325 -0.3158 -0.1453 -0.0445 0.3098 8 N :fyzz 0.0051 0.0771 0.0243 -0.3734 -0.0000 0.1176 0.8210 Orbital 8 1 N :py -1.5563 2 N :py 5.5196 3 N :py -0.0375 4 N :dyz 0.2065 5 N :dyz -0.6409 6 N :fxxy -0.7522 7 N :fyyy -0.7522 8 N :fyzz -0.2632 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0111 -0.3463 0.7640 2 N :dxy 0.7760 0.1077 -0.4821 3 N :fxyz 0.0116 0.6696 0.3442 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:32:03 2019 Host name : nazare086.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 -15.7829 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7821 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 : -109.2457002728341280 Iter. 1: Coupled cluster CC2 energy : -109.2438856641843898 Iter. 2: Coupled cluster CC2 energy : -109.2695457498561211 Iter. 3: Coupled cluster CC2 energy : -109.2769036499175712 Iter. 4: Coupled cluster CC2 energy : -109.2769968136212952 Iter. 5: Coupled cluster CC2 energy : -109.2770388538409918 Iter. 6: Coupled cluster CC2 energy : -109.2770488585385635 Iter. 7: Coupled cluster CC2 energy : -109.2770528511928774 Iter. 8: Coupled cluster CC2 energy : -109.2770534610819340 Iter. 9: Coupled cluster CC2 energy : -109.2770530214528861 Iter. 10: Coupled cluster CC2 energy : -109.2770530984485760 Iter. 11: Coupled cluster CC2 energy : -109.2770530402966642 Iter. 12: Coupled cluster CC2 energy : -109.2770530383068461 CC2 energy converged to within 0.10D-07 is -109.277053038307 Final 2-norm of the CC vector function: 7.15198393D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7184201250 Total MP2 energy: -109.2457002728 Total CC2 energy: -109.2770530383 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no.*** 2 7.52043780D-01 1.35109041D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 7.52043780D-01-1.35109041D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.63111381 2 0.75204378 3 0.75204378 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00135109 3 -0.00135109 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6311061388 17.1732716205 2 0.6794415284 18.4885444766 3 0.7516613774 20.4537465358 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.645946899492699 @@ 1 2 -108.597611509940933 @@ 1 3 -108.525391660921116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4951 % Double Excitation Contribution : 7.5049 % ||T1||/||T2|| : 3.5106 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 | | 0.944635 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | -0.065497 | | 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | -0.065497 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.062601 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.115787 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.115787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3088 % Double Excitation Contribution : 12.6912 % ||T1||/||T2|| : 2.6229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.908676 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | 0.081150 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | -0.078235 | | 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.095071 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.169563 | | 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.095070 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.169540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.186878 Printed all double excitations greater than 0.071250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2797 % Double Excitation Contribution : 12.7203 % ||T1||/||T2|| : 2.6194 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 | | 0.655764 | | 3 3 | 1 1 | 34 | | -0.655697 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.188580 | | 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.111600 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.188558 | | 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.111587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.186847 Printed all double excitations greater than 0.071331 -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6004101681 16.3379917676 2 0.6362445641 17.3130952843 3 0.7357386259 20.0204664288 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.676642870212632 @@ 1 2 -108.640808474239293 @@ 1 3 -108.541314412357622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1802 % Double Excitation Contribution (+/-): 1.0140 % / 1.8058 % ||T1||/||T2|| : 5.8705 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 | | 0.912057 | | 5 5 | 1 1 | 41 | | -0.320108 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.040964 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.040964 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.040346 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.040346 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.053386 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.053386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.033585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6262 % Double Excitation Contribution (+/-): 1.1993 % / 2.1744 % ||T1||/||T2|| : 5.3517 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 | | 0.329437 | | 5 5 | 1 1 | 41 | | 0.864497 | | 5 5 | 2 1 | 42 | | -0.197143 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.044325 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.053497 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.063064 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.044325 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.053497 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.063064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196597 Printed all double excitations greater than 0.036736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4278 % Double Excitation Contribution (+/-): 2.5518 % / 1.0203 % ||T1||/||T2|| : 5.1956 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 | | -0.662286 | | 3 3 | 1 1 | 34 | | -0.662286 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.137686 | | 7 6 3 2 | 2 1 1 1 | 38 29 | (+) 3975 | 0.040685 | | 7 6 3 2 | 1 2 1 1 | 37 30 | (+) 3939 | 0.040685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037800 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 31 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 0.4624515253 12.5839461332 2 0.6600942797 17.9620790585 3 0.7462582601 20.3067202352 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.814601513013301 @@ 2 2 -108.616958758652473 @@ 2 3 -108.530794778214258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0980 % Double Excitation Contribution : 16.9020 % ||T1||/||T2|| : 2.2173 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 | | 0.894087 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.233367 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.190998 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.133381 | | 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.087918 | | 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.098964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.182316 Printed all double excitations greater than 0.082224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7178 % Double Excitation Contribution : 4.2822 % ||T1||/||T2|| : 4.7278 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 | | 0.976245 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.064893 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046121 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.070671 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.076032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1278 % Double Excitation Contribution : 8.8722 % ||T1||/||T2|| : 3.2049 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 | | -0.926380 | | 6 5 | 1 1 | 31 | | 0.196913 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.095976 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.083695 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.101433 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.087325 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.096696 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.094112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190922 Printed all double excitations greater than 0.059572 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 31 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 0.3898427458 10.6081607386 2 0.6362602135 17.3135211270 3 0.7344745517 19.9860692179 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.887210292463365 @@ 2 2 -108.640792824808500 @@ 2 3 -108.542578486637481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4112 % Double Excitation Contribution (+/-): 0.9086 % / 2.6802 % ||T1||/||T2|| : 5.1831 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 | | 0.970208 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.066752 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.065685 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.085207 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.041108 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.049594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7205 % Double Excitation Contribution (+/-): 0.4021 % / 0.8773 % ||T1||/||T2|| : 8.7840 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 | | 0.979597 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.030367 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.032945 | | 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.030383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1408 % Double Excitation Contribution (+/-): 1.1123 % / 2.7469 % ||T1||/||T2|| : 4.9912 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 | | -0.954659 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.078879 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.056921 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.059412 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.050552 | | 5 5 2 1 | 14 14 1 1 | 30 14 | (+) 3476 | 0.039641 | | 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.042325 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.047121 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039290 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 31 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 0.4624515253 12.5839461332 2 0.6600942797 17.9620790585 3 0.7462582601 20.3067202352 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.814601513013301 @@ 3 2 -108.616958758652459 @@ 3 3 -108.530794778214258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0980 % Double Excitation Contribution : 16.9020 % ||T1||/||T2|| : 2.2173 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 | | 0.894087 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.190998 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.233367 | | 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.098964 | | 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.087918 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.133381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.182316 Printed all double excitations greater than 0.082224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7178 % Double Excitation Contribution : 4.2822 % ||T1||/||T2|| : 4.7278 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 | | 0.976245 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.064893 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046121 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.070671 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.076032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1278 % Double Excitation Contribution : 8.8722 % ||T1||/||T2|| : 3.2049 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 | | -0.926380 | | 7 5 | 1 1 | 31 | | 0.196913 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.083695 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.095976 | | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.087325 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.101433 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.094112 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.096696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190922 Printed all double excitations greater than 0.059572 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 31 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 0.3898427458 10.6081607386 2 0.6362602135 17.3135211270 3 0.7344745517 19.9860692179 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.887210292463365 @@ 3 2 -108.640792824808500 @@ 3 3 -108.542578486637495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4112 % Double Excitation Contribution (+/-): 0.9086 % / 2.6802 % ||T1||/||T2|| : 5.1831 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 | | 0.970208 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.085207 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.066752 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.049594 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.041108 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.065685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7205 % Double Excitation Contribution (+/-): 0.4021 % / 0.8773 % ||T1||/||T2|| : 8.7840 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 | | 0.979597 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.032945 | | 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.030383 | | 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.030367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1408 % Double Excitation Contribution (+/-): 1.1123 % / 2.7469 % ||T1||/||T2|| : 4.9912 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 | | -0.954659 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.059412 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.078879 | | 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | -0.042325 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.050552 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.048734 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.047121 | | 7 6 2 1 | 8 4 1 2 | 14 12 | (+) 5495 | -0.039641 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.056921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039290 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** 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 0.7516613976 20.4537470863 2 0.7590882158 20.6558410881 3 1.0028778844 27.2896954283 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.525391640690600 @@ 4 2 -108.517964822552912 @@ 4 3 -108.274175153899563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2619 % Double Excitation Contribution : 18.7381 % ||T1||/||T2|| : 2.0825 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 | | -0.632718 | | 3 2 | 1 1 | 7 | | -0.632724 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.196020 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.167885 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.196018 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.167883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.180291 Printed all double excitations greater than 0.086575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8178 % Double Excitation Contribution : 17.1822 % ||T1||/||T2|| : 2.1954 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 | | 0.638980 | | 3 2 | 1 1 | 7 | | -0.638970 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.173991 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.173991 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.173993 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.173993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.182009 Printed all double excitations greater than 0.082903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4426 % Double Excitation Contribution : 85.5574 % ||T1||/||T2|| : 0.4109 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 | | -0.200836 | | 2 3 | 2 1 | 15 | | -0.177917 | | 3 2 | 1 1 | 7 | | -0.200800 | | 3 2 | 2 1 | 8 | | -0.177885 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.372567 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.533965 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.372665 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.534040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.076007 Printed all double excitations greater than 0.184995 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** 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 0.7487095063 20.3734220380 2 0.7585022622 20.6398964802 3 1.0003228909 27.2201705196 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.528343531990117 @@ 4 2 -108.518550776129914 @@ 4 3 -108.276730147359402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5782 % Double Excitation Contribution (+/-): 0.4327 % / 3.9891 % ||T1||/||T2|| : 4.6492 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 | | 0.686695 | | 3 2 | 1 1 | 7 | | 0.686608 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.089216 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.074243 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.089230 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.074253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5377 % Double Excitation Contribution (+/-): 0.4486 % / 5.0137 % ||T1||/||T2|| : 4.1602 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 | | -0.682714 | | 3 2 | 1 1 | 7 | | 0.682629 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.108341 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.077171 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.108353 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.077181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5759 % Double Excitation Contribution (+/-): 0.1263 % / 63.2979 % ||T1||/||T2|| : 0.7594 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 | | 0.304862 | | 2 3 | 2 1 | 15 | | 0.298103 | | 3 2 | 1 1 | 7 | | 0.304834 | | 3 2 | 2 1 | 8 | | 0.298074 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.407213 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.385757 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.407246 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.385804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.120956 Printed all double excitations greater than 0.159279 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 29 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 0.2716457813 7.3918577235 2 0.3832612189 10.4290682793 3 0.5665537268 15.4167111344 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.005407257023265 @@ 5 2 -108.893791819441518 @@ 5 3 -108.710499311550180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1512 % Double Excitation Contribution : 2.8488 % ||T1||/||T2|| : 5.8397 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 | | -0.692531 | | 7 3 | 1 1 | 37 | | 0.692531 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.034557 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.034596 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.034596 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034557 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.042704 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.042704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197131 Printed all double excitations greater than 0.033757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4039 % Double Excitation Contribution : 3.5961 % ||T1||/||T2|| : 5.1776 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 | | -0.540897 | | 5 1 | 2 2 | 16 | | 0.224105 | | 6 2 | 1 1 | 29 | | 0.550924 | | 7 3 | 1 1 | 37 | | 0.550924 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.056166 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.056166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7635 % Double Excitation Contribution : 6.2365 % ||T1||/||T2|| : 3.8774 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 | | 0.841181 | | 6 2 | 1 1 | 29 | | 0.273577 | | 7 3 | 1 1 | 37 | | 0.273577 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.066421 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.070758 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.103480 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.103480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.193663 Printed all double excitations greater than 0.049946 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 29 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 0.1572313105 4.2784815996 2 0.2025571615 5.5118607463 3 0.4276534258 11.6370416769 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.119821727817850 @@ 5 2 -109.074495876798451 @@ 5 3 -108.849399612552659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3678 % Double Excitation Contribution (+/-): 0.2188 % / 0.4134 % ||T1||/||T2|| : 12.5367 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 | | 0.693847 | | 7 3 | 1 1 | 37 | | 0.693847 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005340 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005340 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006412 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006033 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007533 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005416 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003576 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006412 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006033 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.007533 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005416 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003576 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006948 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004538 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.013555 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006849 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004414 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003226 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003899 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.003655 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004215 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004349 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.015753 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003226 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004215 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004349 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003953 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003582 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012883 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.013555 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011618 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006849 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.005333 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004414 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.010024 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004732 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.015753 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006948 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004538 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003899 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003655 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004545 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004545 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006128 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003754 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003754 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003637 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009889 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003613 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003813 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009889 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003813 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003430 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003476 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005856 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006505 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005729 | | 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003430 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.007630 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003778 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010180 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008985 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010180 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008259 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003778 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006128 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009889 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003754 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003637 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003813 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009889 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003613 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003813 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003476 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003430 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003754 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010180 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005856 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.007630 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.006505 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005729 | | 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003430 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008259 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003778 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008985 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010180 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003778 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.012883 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011618 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.005333 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.010024 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004732 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003953 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.003181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3310 % Double Excitation Contribution (+/-): 0.1651 % / 0.5039 % ||T1||/||T2|| : 12.1850 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 | | 0.697095 | | 7 3 | 1 1 | 37 | | -0.697095 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005033 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005033 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006502 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006398 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007795 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005576 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003677 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006502 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.006398 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.007795 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005576 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003677 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.007209 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004566 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.014471 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013552 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005662 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011970 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005414 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003889 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003625 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.003464 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004193 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004765 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.016179 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004450 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004294 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004193 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004765 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003625 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004450 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004294 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.013156 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.014471 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007932 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013552 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004584 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.005662 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011970 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005414 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.016179 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.007209 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.004566 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003889 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003464 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004226 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004226 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005977 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003287 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009789 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003745 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003818 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003564 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003602 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005863 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006408 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005956 | | 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003354 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.007989 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003974 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003752 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009865 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004809 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003668 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010017 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004036 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005977 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003287 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009789 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003745 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003818 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003602 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003564 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004036 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.005863 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.007989 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.006408 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005956 | | 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | -0.003354 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003974 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.003752 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004809 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003668 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010017 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009865 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005241 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004856 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.003406 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.003674 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005229 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.005063 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005241 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004856 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.013156 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.003406 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007932 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004584 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.003674 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005229 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.005063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5001 % Double Excitation Contribution (+/-): 0.4956 % / 1.0043 % ||T1||/||T2|| : 8.1038 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 | | 0.939856 | | 5 1 | 2 2 | 16 | | -0.284408 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.045089 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.045089 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036528 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024494 ******************************************************************************* -------------------------- 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 0.2380621392 6.4780003354 2 0.5054778663 13.7547524291 3 0.7494192954 20.3927363816 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.038990899114879 @@ 6 2 -108.771575172023134 @@ 6 3 -108.527633742902623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0473 % Double Excitation Contribution : 5.9527 % ||T1||/||T2|| : 3.9748 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 | | 0.960551 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055506 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071654 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.126974 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193956 Printed all double excitations greater than 0.048796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3322 % Double Excitation Contribution : 2.6678 % ||T1||/||T2|| : 6.0403 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 | | 0.946007 | | 5 2 | 2 1 | 18 | | -0.240573 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.037971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3633 % Double Excitation Contribution : 13.6367 % ||T1||/||T2|| : 2.5166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 18 | | 0.547470 | | 6 1 | 1 1 | 1 | | 0.707712 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.224134 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.154181 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.075508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.185864 Printed all double excitations greater than 0.073856 ******************************************************************************* -------------------------- 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 0.2017557944 5.4900544391 2 0.4580775421 12.4649239949 3 0.7297832960 19.8584136569 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.075297243867212 @@ 6 2 -108.818975496249365 @@ 6 3 -108.547269742327984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3753 % Double Excitation Contribution (+/-): 0.5079 % / 1.1168 % ||T1||/||T2|| : 7.7814 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 | | 0.980636 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026751 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040534 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051723 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.040493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2840 % Double Excitation Contribution (+/-): 0.1693 % / 0.5466 % ||T1||/||T2|| : 11.7760 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 | | 0.939825 | | 5 2 | 2 1 | 18 | | -0.271396 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003980 | | 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007858 | | 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008371 | | 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004857 | | 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.003826 | | 5 2 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004003 | | 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008371 | | 5 2 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003742 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003680 | | 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.005138 | | 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.005361 | | 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.005951 | | 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006280 | | 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.004048 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 704 | 0.003541 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.013679 | | 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003982 | | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005307 | | 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.004705 | | 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.007080 | | 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.005300 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.004166 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011524 | | 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.003636 | | 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.008799 | | 5 1 1 2 | 3 6 1 1 | 3 20 | (-) 1086 | -0.004614 | | 5 1 1 2 | 9 6 1 1 | 9 20 | (-) 1092 | -0.003548 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016771 | | 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.004103 | | 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | -0.004758 | | 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | -0.004675 | | 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | -0.003962 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.003840 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.004351 | | 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.004070 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.007261 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.009006 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | -0.010689 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | -0.012166 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.008897 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.008606 | | 5 1 1 2 | 8 11 2 1 | 22 25 | (+) 1390 | -0.004386 | | 5 1 1 2 | 8 11 2 1 | 22 25 | (-) 1390 | -0.006080 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004248 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004382 | | 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.004267 | | 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | -0.007203 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.009582 | | 6 1 2 2 | 8 12 1 1 | 36 26 | (+) 1461 | -0.003406 | | 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004778 | | 7 1 3 2 | 2 6 1 1 | 38 20 | (-) 1121 | 0.003423 | | 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004220 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.003649 | | 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006348 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.003877 | | 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.007727 | | 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | -0.010932 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008914 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.004408 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.004099 | | 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | 0.004279 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.010456 | | 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004193 | | 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.005457 | | 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | 0.006212 | | 6 1 1 1 | 2 10 1 2 | 2 23 | (-) 3048 | 0.003406 | | 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.004958 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.005467 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (+) 3098 | -0.003742 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.005085 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.005209 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009580 | | 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.005051 | | 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | -0.007717 | | 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | -0.003494 | | 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.007853 | | 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008721 | | 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.003910 | | 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004599 | | 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | -0.004147 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004312 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.004102 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005003 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003768 | | 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003733 | | 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005128 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005714 | | 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.003577 | | 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003845 | | 5 1 2 1 | 3 11 1 2 | 19 24 | (+) 3105 | -0.003431 | | 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.007177 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.004878 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008149 | | 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | 0.004046 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011347 | | 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.009653 | | 2 1 5 1 | 1 12 1 1 | 34 12 | (-) 2640 | -0.003658 | | 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004775 | | 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.005910 | | 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004021 | | 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.006216 | | 6 2 1 2 | 7 2 2 1 | 15 28 | (-) 3261 | -0.003731 | | 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | 0.003621 | | 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.004121 | | 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.005555 | | 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.003822 | | 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.005555 | | 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.003910 | | 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.004107 | | 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.003938 | | 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.003838 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005099 | | 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.006599 | | 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.008091 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005003 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003768 | | 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.003825 | | 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005631 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.011296 | | 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.004018 | | 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | -0.004795 | | 7 3 2 1 | 5 5 1 2 | 11 12 | (-) 5532 | 0.003562 | | 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | -0.004735 | | 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | -0.007425 | | 6 3 3 1 | 4 3 1 2 | 18 10 | (-) 5489 | -0.003572 | | 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.007340 | | 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.005537 | | 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | -0.004087 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.004833 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004107 | | 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.004070 | | 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.003675 | | 4 1 5 3 | 1 8 1 1 | 23 25 | (+) 5869 | -0.003406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.003385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9395 % Double Excitation Contribution (+/-): 0.5374 % / 2.5231 % ||T1||/||T2|| : 5.6280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 18 | | 0.199802 | | 6 1 | 1 1 | 1 | | 0.913861 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.037826 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.044507 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.091533 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.043663 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.043832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034989 ******************************************************************************* -------------------------- 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 0.2380621392 6.4780003354 2 0.5054778663 13.7547524291 3 0.7494192954 20.3927363816 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.038990899114879 @@ 7 2 -108.771575172023134 @@ 7 3 -108.527633742902623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0473 % Double Excitation Contribution : 5.9527 % ||T1||/||T2|| : 3.9748 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 | | 0.960551 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055506 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071654 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105449 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.126974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193956 Printed all double excitations greater than 0.048796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3322 % Double Excitation Contribution : 2.6678 % ||T1||/||T2|| : 6.0403 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 | | 0.946007 | | 5 3 | 2 1 | 21 | | -0.240573 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.037971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3633 % Double Excitation Contribution : 13.6367 % ||T1||/||T2|| : 2.5166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 21 | | 0.547470 | | 7 1 | 1 1 | 1 | | 0.707712 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.154181 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.224134 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.075508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.185864 Printed all double excitations greater than 0.073856 ******************************************************************************* -------------------------- 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 0.2017557944 5.4900544391 2 0.4580775421 12.4649239949 3 0.7297832960 19.8584136569 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.075297243867226 @@ 7 2 -108.818975496249365 @@ 7 3 -108.547269742327984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3753 % Double Excitation Contribution (+/-): 0.5079 % / 1.1168 % ||T1||/||T2|| : 7.7814 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 | | 0.980636 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026751 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.040493 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051723 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2840 % Double Excitation Contribution (+/-): 0.1693 % / 0.5466 % ||T1||/||T2|| : 11.7760 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 | | 0.939825 | | 5 3 | 2 1 | 21 | | -0.271396 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003980 | | 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007858 | | 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008371 | | 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008371 | | 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004857 | | 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003826 | | 5 3 1 1 | 11 1 2 1 | 25 1 | (-) 25 | 0.004003 | | 5 3 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003742 | | 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003680 | | 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.005138 | | 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.005361 | | 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | 0.005951 | | 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006280 | | 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.004048 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 707 | 0.003541 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.013679 | | 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003982 | | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005307 | | 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.004705 | | 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | -0.007080 | | 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.005300 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.004166 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011524 | | 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.003636 | | 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.009006 | | 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | -0.012166 | | 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.008606 | | 5 1 1 3 | 6 3 1 1 | 6 20 | (-) 1089 | -0.006080 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.004833 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.009582 | | 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004778 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.003649 | | 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006348 | | 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.004070 | | 5 1 1 3 | 1 8 2 1 | 15 25 | (-) 1383 | -0.003548 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.003877 | | 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.007727 | | 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | -0.010932 | | 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.008799 | | 5 1 1 3 | 11 8 2 1 | 25 25 | (-) 1393 | -0.004614 | | 5 1 1 3 | 3 9 1 1 | 3 26 | (-) 1428 | 0.003423 | | 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004220 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008914 | | 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | -0.004675 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016771 | | 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.004103 | | 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | -0.004758 | | 6 1 2 3 | 6 9 1 1 | 34 26 | (+) 1459 | 0.003406 | | 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | -0.003962 | | 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.004099 | | 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | 0.004279 | | 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004382 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.004351 | | 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.004267 | | 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | -0.007203 | | 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.003938 | | 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.003838 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005003 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003768 | | 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005099 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.010456 | | 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004193 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011347 | | 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | -0.004147 | | 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.005555 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004312 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.004102 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005003 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003768 | | 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003733 | | 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.003910 | | 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004599 | | 3 1 5 1 | 1 12 1 1 | 34 12 | (-) 3560 | -0.003658 | | 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.005457 | | 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | 0.006212 | | 7 2 1 2 | 4 1 1 1 | 4 27 | (-) 4130 | 0.003406 | | 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.004958 | | 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004775 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (+) 4180 | -0.003742 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.005085 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.005209 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009580 | | 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.005910 | | 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004021 | | 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | -0.003494 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.006599 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.007853 | | 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.006216 | | 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008721 | | 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.005051 | | 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | -0.007717 | | 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003845 | | 8 2 2 2 | 1 6 1 1 | 17 32 | (-) 4343 | -0.003731 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.005467 | | 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005128 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005714 | | 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.003577 | | 5 2 3 2 | 2 2 1 1 | 21 28 | (+) 4187 | -0.003431 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.008091 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.009653 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.004878 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008149 | | 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | 0.004046 | | 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.005555 | | 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.003822 | | 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.007177 | | 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | 0.003621 | | 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.004121 | | 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.003910 | | 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.004107 | | 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.003675 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004107 | | 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | 0.010689 | | 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.008897 | | 8 1 1 2 | 1 9 2 1 | 4 23 | (+) 5800 | 0.004386 | | 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.007340 | | 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.003825 | | 7 1 2 2 | 4 9 1 1 | 10 23 | (-) 5806 | -0.003572 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.011296 | | 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.004018 | | 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.004408 | | 7 1 2 2 | 6 10 1 1 | 12 24 | (-) 5833 | -0.003562 | | 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | -0.007425 | | 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005631 | | 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.003840 | | 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | -0.004795 | | 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004248 | | 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | -0.004735 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.004070 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.005537 | | 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.007261 | | 4 1 5 2 | 3 11 1 1 | 25 25 | (+) 5871 | -0.003406 | | 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | 0.004087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.003385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9395 % Double Excitation Contribution (+/-): 0.5374 % / 2.5231 % ||T1||/||T2|| : 5.6280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 21 | | 0.199802 | | 7 1 | 1 1 | 1 | | 0.913861 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.037826 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.043663 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.091533 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.044507 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.043832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034989 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 7 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 0.2437488352 6.6327432054 2 0.2716458851 7.3918605481 3 0.8850436677 24.0832632842 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.033304203103725 @@ 8 2 -109.005407153221768 @@ 8 3 -108.392009370611817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6445 % Double Excitation Contribution : 2.3555 % ||T1||/||T2|| : 6.4384 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 | | -0.693163 | | 7 2 | 1 1 | 7 | | 0.693168 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.032838 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.032839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1512 % Double Excitation Contribution : 2.8488 % ||T1||/||T2|| : 5.8398 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 | | 0.692534 | | 7 2 | 1 1 | 7 | | 0.692529 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.034274 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.034273 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.042702 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.042702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197131 Printed all double excitations greater than 0.033757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5412 % Double Excitation Contribution : 7.4588 % ||T1||/||T2|| : 3.5223 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 | | 0.674886 | | 7 2 | 2 1 | 8 | | 0.674894 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.083450 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.098011 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.098008 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.083451 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.058961 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.058965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.192397 Printed all double excitations greater than 0.054622 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 7 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 0.2025564898 5.5118424692 2 0.2407704190 6.5516963782 3 0.8795309865 23.9332555970 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.074496548470606 @@ 8 2 -109.036282619293942 @@ 8 3 -108.397522051850004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3310 % Double Excitation Contribution (+/-): 0.1651 % / 0.5039 % ||T1||/||T2|| : 12.1849 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 | | 0.697093 | | 7 2 | 1 1 | 7 | | 0.697097 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.016651 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.016651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1204 % Double Excitation Contribution (+/-): 0.1990 % / 0.6806 % ||T1||/||T2|| : 10.6152 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 | | 0.698283 | | 7 2 | 1 1 | 7 | | -0.698271 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.019246 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.019243 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.021211 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.021211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0463 % Double Excitation Contribution (+/-): 0.3869 % / 1.5668 % ||T1||/||T2|| : 7.0842 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 | | 0.692153 | | 7 2 | 2 1 | 8 | | 0.692135 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.036417 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.043685 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.043689 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.036414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027955 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 : -109.2770530383068461 Iter. 1: Coupled cluster CCSD energy : -109.1002876268358079 Iter. 2: Coupled cluster CCSD energy : -109.1648636584896082 Iter. 3: Coupled cluster CCSD energy : -109.1701876657048871 Iter. 4: Coupled cluster CCSD energy : -109.1755872085600032 Iter. 5: Coupled cluster CCSD energy : -109.1770653299204952 Iter. 6: Coupled cluster CCSD energy : -109.1774014118425811 Iter. 7: Coupled cluster CCSD energy : -109.1775077516668233 Iter. 8: Coupled cluster CCSD energy : -109.1775359521949866 Iter. 9: Coupled cluster CCSD energy : -109.1775343204540718 Iter. 10: Coupled cluster CCSD energy : -109.1775354389645827 Iter. 11: Coupled cluster CCSD energy : -109.1775342402231104 Iter. 12: Coupled cluster CCSD energy : -109.1775347356481944 Iter. 13: Coupled cluster CCSD energy : -109.1775345216755113 Iter. 14: Coupled cluster CCSD energy : -109.1775345538843567 Iter. 15: Coupled cluster CCSD energy : -109.1775345636662280 CCSD energy converged to within 0.10D-07 is -109.177534563666 Final 2-norm of the CC vector function: 9.80785858D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7184201250 Total RSTAR energy: -109.2770530383 Total CCSD energy: -109.1775345637 +--------------------------------------------+ ! 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 0.3480973902 9.4722118275 2 0.4093485094 11.1389395660 3 0.4876034994 13.2683661636 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.829437173456910 @@ 1 2 -108.768186054232586 @@ 1 3 -108.689931064291642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0208 % Double Excitation Contribution : 98.9792 % ||T1||/||T2|| : 0.1016 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 | | 0.061160 | | 2 2 | 2 1 | 28 | | -0.023990 | | 3 3 | 1 1 | 34 | | 0.061159 | | 3 3 | 2 1 | 35 | | -0.023989 | | 5 5 | 1 1 | 41 | | -0.031382 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.388409 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.388407 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.761656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.020207 Printed all double excitations greater than 0.198977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0260 % Double Excitation Contribution : 99.9740 % ||T1||/||T2|| : 0.0161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | -0.011397 | | 3 3 | 5 1 | 38 | | -0.011395 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282204 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564402 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282210 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282202 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564401 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.003223 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6742 % Double Excitation Contribution : 96.3258 % ||T1||/||T2|| : 0.1953 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 | | -0.127032 | | 2 2 | 2 1 | 28 | | 0.044121 | | 3 3 | 1 1 | 34 | | 0.127036 | | 3 3 | 2 1 | 35 | | -0.044122 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.324313 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.324312 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.579245 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.579238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.038336 Printed all double excitations greater than 0.196291 -------------------------- 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 0.5397211976 14.6865608742 2 0.6076465343 16.5349033094 3 0.6143693033 16.7178391592 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.637813366064918 @@ 1 2 -108.569888029339353 @@ 1 3 -108.563165260355191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7155 % Double Excitation Contribution (+/-): 74.1750 % / 13.1095 % ||T1||/||T2|| : 0.3817 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 | | 0.195448 | | 3 3 | 1 1 | 34 | | 0.195448 | | 5 5 | 1 1 | 41 | | 0.190007 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.214223 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.214223 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.808456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.071318 Printed all double excitations greater than 0.186852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8198 % Double Excitation Contribution (+/-): 0.6048 % / 5.5755 % ||T1||/||T2|| : 3.8962 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 | | 0.756834 | | 5 5 | 1 1 | 41 | | -0.533628 | | 5 5 | 2 1 | 42 | | 0.242330 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.052708 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.052708 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.053864 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.124762 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.050991 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.124762 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.050991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.193721 Printed all double excitations greater than 0.049720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7146 % Double Excitation Contribution (+/-): 0.6233 % / 16.6622 % ||T1||/||T2|| : 2.1875 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 | | 0.650650 | | 5 5 | 1 1 | 41 | | 0.596893 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.259521 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.259521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.181895 Printed all double excitations greater than 0.083151 ******************************************************************************* -------------------------- 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 0.4066914638 11.0666376765 2 0.5215474190 14.1920272029 3 0.5502702830 14.9736160900 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.770843099861139 @@ 2 2 -108.655987144638075 @@ 2 3 -108.627264280668555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5968 % Double Excitation Contribution : 56.4032 % ||T1||/||T2|| : 0.8792 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 | | 0.646706 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.565708 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.182335 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.393208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.132056 Printed all double excitations greater than 0.150204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.4719 % Double Excitation Contribution : 61.5281 % ||T1||/||T2|| : 0.7907 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 | | 0.612101 | +-----------------------------------------------------------------------------+ | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.470701 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.525205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.124051 Printed all double excitations greater than 0.156880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.3952 % Double Excitation Contribution : 78.6048 % ||T1||/||T2|| : 0.5217 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 | | 0.443097 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.483771 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.185714 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.654639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.092510 Printed all double excitations greater than 0.177319 ******************************************************************************* -------------------------- 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 0.3745239777 10.1913158540 2 0.4118747054 11.2076808551 3 0.4740767925 12.9002857467 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.803010585929712 @@ 2 2 -108.765659858261230 @@ 2 3 -108.703457771130061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1468 % Double Excitation Contribution (+/-): 0.1316 % / 5.7216 % ||T1||/||T2|| : 4.0106 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 | | 0.957593 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.143408 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.050422 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.131284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194059 Printed all double excitations greater than 0.048387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4346 % Double Excitation Contribution (+/-): 11.1764 % / 85.3890 % ||T1||/||T2|| : 0.1886 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 | | -0.042030 | | 2 1 | 1 2 | 8 | | 0.137090 | | 2 1 | 2 2 | 9 | | -0.044490 | | 6 5 | 1 1 | 31 | | 0.095064 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.617201 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.323202 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.643625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.037066 Printed all double excitations greater than 0.196535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3771 % Double Excitation Contribution (+/-): 35.4543 % / 42.1685 % ||T1||/||T2|| : 0.5369 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 | | 0.463288 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.581725 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489566 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.382498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.094609 Printed all double excitations greater than 0.176208 ******************************************************************************* -------------------------- 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 0.4066914638 11.0666376765 2 0.5215474190 14.1920272029 3 0.5502702830 14.9736160900 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.770843099861125 @@ 3 2 -108.655987144638075 @@ 3 3 -108.627264280668541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5968 % Double Excitation Contribution : 56.4032 % ||T1||/||T2|| : 0.8792 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 | | 0.646706 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.182335 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.565708 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.393208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.132056 Printed all double excitations greater than 0.150204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.4719 % Double Excitation Contribution : 61.5281 % ||T1||/||T2|| : 0.7907 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 | | 0.612101 | +-----------------------------------------------------------------------------+ | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.525205 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.470701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.124051 Printed all double excitations greater than 0.156880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.3952 % Double Excitation Contribution : 78.6048 % ||T1||/||T2|| : 0.5217 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 | | 0.443097 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.185714 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483771 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.654639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.092510 Printed all double excitations greater than 0.177319 ******************************************************************************* -------------------------- 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 0.3745239777 10.1913158540 2 0.4118747054 11.2076808551 3 0.4740767925 12.9002857467 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.803010585929712 @@ 3 2 -108.765659858261230 @@ 3 3 -108.703457771130061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1468 % Double Excitation Contribution (+/-): 0.1316 % / 5.7216 % ||T1||/||T2|| : 4.0106 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 | | 0.957593 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.143408 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.050422 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.131284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194059 Printed all double excitations greater than 0.048387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4346 % Double Excitation Contribution (+/-): 11.1764 % / 85.3890 % ||T1||/||T2|| : 0.1886 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 | | -0.042030 | | 3 1 | 1 2 | 8 | | 0.137090 | | 3 1 | 2 2 | 9 | | -0.044490 | | 7 5 | 1 1 | 31 | | 0.095064 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.617201 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.323202 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.643625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.037066 Printed all double excitations greater than 0.196535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3771 % Double Excitation Contribution (+/-): 35.4543 % / 42.1685 % ||T1||/||T2|| : 0.5369 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 | | 0.463288 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.489566 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.581725 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.382498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.094609 Printed all double excitations greater than 0.176208 ******************************************************************************* -------------------------- 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 0.4876034169 13.2683639205 2 0.4901789911 13.3384488574 3 0.5315298301 14.4636624267 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.689931146722444 @@ 4 2 -108.687355572604289 @@ 4 3 -108.646004733537126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9402 % Double Excitation Contribution : 98.0598 % ||T1||/||T2|| : 0.1407 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 | | 0.092313 | | 2 3 | 2 1 | 15 | | -0.032063 | | 3 2 | 1 1 | 7 | | 0.092313 | | 3 2 | 2 1 | 8 | | -0.032063 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.656649 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.656507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.027858 Printed all double excitations greater than 0.198050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5373 % Double Excitation Contribution : 96.4627 % ||T1||/||T2|| : 0.1915 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 | | 0.124145 | | 2 3 | 2 1 | 15 | | -0.043859 | | 3 2 | 1 1 | 7 | | 0.124144 | | 3 2 | 2 1 | 8 | | -0.043859 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.636831 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.636687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.037616 Printed all double excitations greater than 0.196431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4197 % Double Excitation Contribution : 94.5803 % ||T1||/||T2|| : 0.2394 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 | | -0.156049 | | 2 3 | 2 1 | 15 | | 0.048553 | | 3 2 | 1 1 | 7 | | 0.156049 | | 3 2 | 2 1 | 8 | | -0.048553 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.465751 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.465764 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.465751 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.465764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.046560 Printed all double excitations greater than 0.194505 ******************************************************************************* -------------------------- 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 0.3463414621 9.4244305919 2 0.4058022712 11.0424415162 3 0.5088648126 13.8469159274 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.831193101607354 @@ 4 2 -108.771732292419870 @@ 4 3 -108.668669751035509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2566 % Double Excitation Contribution (+/-): 0.0708 % / 99.6726 % ||T1||/||T2|| : 0.0507 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 | | -0.032725 | | 3 2 | 1 1 | 7 | | -0.032725 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.491879 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.484178 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.491879 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.484178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.010132 Printed all double excitations greater than 0.199743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9793 % Double Excitation Contribution (+/-): 0.1664 % / 98.8543 % ||T1||/||T2|| : 0.0994 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 | | -0.066596 | | 3 2 | 1 1 | 7 | | 0.066596 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.498791 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.474404 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.498791 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.474404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.019792 Printed all double excitations greater than 0.199018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3460 % Double Excitation Contribution (+/-): 6.1664 % / 81.4875 % ||T1||/||T2|| : 0.3753 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 | | 0.231757 | | 2 3 | 2 1 | 15 | | -0.084267 | | 3 2 | 1 1 | 7 | | -0.231757 | | 3 2 | 2 1 | 8 | | 0.084267 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.320508 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.388313 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.410721 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.388313 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.410721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.070274 Printed all double excitations greater than 0.187247 ******************************************************************************* -------------------------- 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 0.2133396143 5.8052662123 2 0.3573734014 9.7246249317 3 0.5978007570 16.2669860808 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.964194949351324 @@ 5 2 -108.820161162275653 @@ 5 3 -108.579733806625413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5014 % Double Excitation Contribution : 4.4986 % ||T1||/||T2|| : 4.6075 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 | | -0.685660 | | 7 3 | 1 1 | 37 | | 0.685660 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.048337 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.066546 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.066546 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.048337 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.043315 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.057622 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.043315 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.057622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7761 % Double Excitation Contribution : 4.2239 % ||T1||/||T2|| : 4.7618 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 | | -0.577220 | | 5 1 | 2 2 | 16 | | 0.252506 | | 6 2 | 1 1 | 29 | | 0.521497 | | 7 3 | 1 1 | 37 | | 0.521497 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.043520 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.043520 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049720 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.049720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195731 Printed all double excitations greater than 0.041104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5205 % Double Excitation Contribution : 6.4795 % ||T1||/||T2|| : 3.7991 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 | | 0.772522 | | 5 1 | 2 2 | 16 | | 0.239254 | | 6 2 | 1 1 | 29 | | 0.311307 | | 7 3 | 1 1 | 37 | | 0.311307 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.053527 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.062320 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.077980 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.077980 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.054397 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.061903 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.054397 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.061903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.193412 Printed all double excitations greater than 0.050910 ******************************************************************************* -------------------------- 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 0.0790424227 2.1508537326 2 0.1408780808 3.8334875837 3 0.3977705642 10.8238876510 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.098492140980468 @@ 5 2 -109.036656482855633 @@ 5 3 -108.779763999422897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4169 % Double Excitation Contribution (+/-): 0.1662 % / 0.4169 % ||T1||/||T2|| : 13.0575 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 | | 0.693579 | | 7 3 | 1 1 | 37 | | 0.693579 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005632 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005632 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.005045 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005445 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006837 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005023 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003153 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005045 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005445 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006837 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005023 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003153 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005603 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003242 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003490 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004475 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004250 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003549 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004430 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004711 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.007776 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003490 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003549 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004430 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004711 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003543 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003106 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009376 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005603 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009418 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003835 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008946 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003960 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.007776 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004475 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004250 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003242 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004317 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004317 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003121 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003126 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007345 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003720 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005102 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005102 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004549 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011583 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004203 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003706 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004063 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011583 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004063 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003605 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004124 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003183 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003446 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003483 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003778 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004003 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005037 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004972 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003250 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006489 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004108 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012037 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003386 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013561 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003834 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012037 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003250 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007991 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004108 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004233 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003923 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003121 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003126 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007345 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011583 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003483 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003778 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005102 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004549 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004063 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003720 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011583 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004203 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003706 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004063 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004124 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003183 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003605 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003446 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005102 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003250 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012037 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004003 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006489 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005037 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004972 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003250 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007991 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004108 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013561 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012037 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003386 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004108 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003834 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004233 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003923 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009376 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009418 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003835 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008946 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003960 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003543 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3225 % Double Excitation Contribution (+/-): 0.0903 % / 0.5871 % ||T1||/||T2|| : 12.1082 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 | | 0.696792 | | 7 3 | 1 1 | 37 | | -0.696792 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.018352 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.018352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7394 % Double Excitation Contribution (+/-): 0.2057 % / 1.0549 % ||T1||/||T2|| : 8.8503 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 | | 0.926255 | | 5 1 | 2 2 | 16 | | -0.321064 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.035607 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.035607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022455 ******************************************************************************* -------------------------- 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 0.2124960894 5.7823127304 2 0.4489305127 12.2160206649 3 0.6434813646 17.5100186448 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.965038474315733 @@ 6 2 -108.728604050958367 @@ 6 3 -108.534053199040230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4424 % Double Excitation Contribution : 5.5576 % ||T1||/||T2|| : 4.1223 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 | | 0.963040 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059589 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.127386 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.075019 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.050242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194363 Printed all double excitations greater than 0.047149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7879 % Double Excitation Contribution : 4.2121 % ||T1||/||T2|| : 4.7688 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 | | 0.928851 | | 5 2 | 2 1 | 18 | | -0.265251 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.069801 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.043725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9890 % Double Excitation Contribution : 48.0110 % ||T1||/||T2|| : 1.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.684654 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.506116 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.181642 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.347573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.144207 Printed all double excitations greater than 0.138580 ******************************************************************************* -------------------------- 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 0.1686833153 4.5901065032 2 0.3999961659 10.8844493516 3 0.6458987677 17.5757995283 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.008851248337962 @@ 6 2 -108.777538397810517 @@ 6 3 -108.531635795978573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7596 % Double Excitation Contribution (+/-): 0.1930 % / 1.0475 % ||T1||/||T2|| : 8.9228 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 | | 0.982238 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.022673 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.030268 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.044766 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0601 % Double Excitation Contribution (+/-): 0.1241 % / 0.8158 % ||T1||/||T2|| : 10.2663 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 | | 0.931686 | | 5 2 | 2 1 | 18 | | -0.295817 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.026927 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.021483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0777 % Double Excitation Contribution (+/-): 2.0083 % / 25.9140 % ||T1||/||T2|| : 1.6067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.821605 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.229935 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.113985 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.130413 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.390248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.169797 Printed all double excitations greater than 0.105683 ******************************************************************************* -------------------------- 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 0.2124960894 5.7823127304 2 0.4489305127 12.2160206649 3 0.6434813646 17.5100186448 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.965038474315733 @@ 7 2 -108.728604050958367 @@ 7 3 -108.534053199040230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4424 % Double Excitation Contribution : 5.5576 % ||T1||/||T2|| : 4.1223 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 | | 0.963040 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059589 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.075019 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.127386 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.050242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194363 Printed all double excitations greater than 0.047149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7879 % Double Excitation Contribution : 4.2121 % ||T1||/||T2|| : 4.7688 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 | | 0.928851 | | 5 3 | 2 1 | 21 | | -0.265251 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.069801 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.043725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9890 % Double Excitation Contribution : 48.0110 % ||T1||/||T2|| : 1.0406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.684654 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.181642 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.506116 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.347573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.144207 Printed all double excitations greater than 0.138580 ******************************************************************************* -------------------------- 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 0.1686833153 4.5901065032 2 0.3999961659 10.8844493516 3 0.6458987677 17.5757995283 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.008851248337962 @@ 7 2 -108.777538397810517 @@ 7 3 -108.531635795978573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7596 % Double Excitation Contribution (+/-): 0.1930 % / 1.0475 % ||T1||/||T2|| : 8.9228 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 | | 0.982238 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.022673 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.044766 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025568 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.030268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0601 % Double Excitation Contribution (+/-): 0.1241 % / 0.8158 % ||T1||/||T2|| : 10.2663 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 | | 0.931686 | | 5 3 | 2 1 | 21 | | -0.295817 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.026927 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.021483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0777 % Double Excitation Contribution (+/-): 2.0083 % / 25.9140 % ||T1||/||T2|| : 1.6067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.821605 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.130413 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.113985 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.229935 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.390248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.169797 Printed all double excitations greater than 0.105683 ******************************************************************************* -------------------------- 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 0.1913234396 5.2061756223 2 0.2133396683 5.8052676802 3 0.8342300896 22.7005554869 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.986211124104855 @@ 8 2 -108.964194895406976 @@ 8 3 -108.343304474093870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9269 % Double Excitation Contribution : 3.0731 % ||T1||/||T2|| : 5.6160 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 | | -0.690053 | | 7 2 | 1 1 | 7 | | 0.690053 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.035377 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.035377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5015 % Double Excitation Contribution : 4.4985 % ||T1||/||T2|| : 4.6076 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 | | 0.685661 | | 7 2 | 1 1 | 7 | | 0.685661 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.043317 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.057621 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.043317 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.057621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3607 % Double Excitation Contribution : 18.6393 % ||T1||/||T2|| : 2.0893 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 | | 0.631286 | | 7 2 | 2 1 | 8 | | 0.631290 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.106909 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.126757 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.126757 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.106909 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.088303 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.088303 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.117380 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.142730 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.142730 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.117379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.180400 Printed all double excitations greater than 0.086347 ******************************************************************************* -------------------------- 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 0.1408778134 3.8334803081 2 0.1786301947 4.8607748599 3 0.7416705435 20.1818821158 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.036656750227891 @@ 8 2 -108.998904368949255 @@ 8 3 -108.435864020189328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3225 % Double Excitation Contribution (+/-): 0.0903 % / 0.5872 % ||T1||/||T2|| : 12.1080 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 | | 0.696791 | | 7 2 | 1 1 | 7 | | 0.696791 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005622 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005622 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005270 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005466 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005270 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005466 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007240 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004984 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003302 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007240 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004984 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003302 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009554 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007318 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.015552 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009091 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004056 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004157 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007026 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007026 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004157 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.015552 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009091 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004056 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009554 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007318 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.004031 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.004031 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007086 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011796 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003770 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003696 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004002 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004131 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003702 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004271 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003755 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003885 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003735 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004545 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004170 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004822 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006411 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005652 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014076 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003895 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003560 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011935 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004188 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003325 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005154 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003433 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004000 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004118 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004058 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003892 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007086 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003702 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004545 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004002 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004271 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003755 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011796 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004131 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003735 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003885 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003770 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003696 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006411 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004170 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004822 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003560 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003325 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005652 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004000 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014076 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004188 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005154 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003433 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011935 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004118 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003895 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004058 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003892 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005414 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006293 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006734 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003542 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005357 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.009640 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006461 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004824 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008775 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006947 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003447 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004188 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005057 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004334 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.003943 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005414 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006293 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.009640 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006461 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004824 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003542 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006734 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006947 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003447 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004188 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005057 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004334 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.003943 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008775 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9068 % Double Excitation Contribution (+/-): 0.1076 % / 0.9856 % ||T1||/||T2|| : 9.5118 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 | | 0.696915 | | 7 2 | 1 1 | 7 | | -0.696914 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.021387 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.028742 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.021387 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.028742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2986 % Double Excitation Contribution (+/-): 0.6283 % / 96.0730 % ||T1||/||T2|| : 0.1847 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 | | 0.067891 | | 6 3 | 2 1 | 16 | | -0.043149 | | 7 2 | 2 1 | 8 | | -0.043153 | | 8 1 | 1 2 | 4 | | -0.152654 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674124 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.036324 Printed all double excitations greater than 0.196674 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 : -109.1775345636662280 Iter. 1: Coupled cluster CC3 energy : -109.2319531492230027 Iter. 2: Coupled cluster CC3 energy : -109.2178968964965691 Iter. 3: Coupled cluster CC3 energy : -109.2196823507531889 Iter. 4: Coupled cluster CC3 energy : -109.2202641191732795 Iter. 5: Coupled cluster CC3 energy : -109.2205228244124839 Iter. 6: Coupled cluster CC3 energy : -109.2206825557553032 Iter. 7: Coupled cluster CC3 energy : -109.2207218364713697 Iter. 8: Coupled cluster CC3 energy : -109.2207300359361994 Iter. 9: Coupled cluster CC3 energy : -109.2207309773911561 Iter. 10: Coupled cluster CC3 energy : -109.2207306991825249 Iter. 11: Coupled cluster CC3 energy : -109.2207310310537167 Iter. 12: Coupled cluster CC3 energy : -109.2207309841569725 Iter. 13: Coupled cluster CC3 energy : -109.2207310118267287 Iter. 14: Coupled cluster CC3 energy : -109.2207310137856524 CC3 energy converged to within 0.10D-07 is -109.220731013786 Final 2-norm of the CC vector function: 3.98450522D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7184201250 Total RSTAR energy: -109.1775345637 Total CC3 energy: -109.2207310138 +--------------------------------------------+ ! 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= 0.487603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2720444938 7.4027072428 2 0.3426970164 9.3252601821 3 0.4033997886 10.9770666369 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.948686519994638 @@ 1 2 -108.878033997339628 @@ 1 3 -108.817331225220073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7064 % Double Excitation Contribution : 99.2936 % ||T1||/||T2|| : 0.0843 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 | | -0.018039 | | 2 2 | 1 1 | 27 | | 0.051426 | | 2 2 | 2 1 | 28 | | -0.020668 | | 3 3 | 1 1 | 34 | | 0.051426 | | 3 3 | 2 1 | 35 | | -0.020668 | | 5 5 | 1 1 | 41 | | -0.016830 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384453 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384453 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.016810 Printed all double excitations greater than 0.199292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0247 % Double Excitation Contribution : 99.9753 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | -0.011111 | | 3 3 | 5 1 | 38 | | -0.011111 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282060 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564121 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282061 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282060 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564122 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.003143 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2185 % Double Excitation Contribution : 99.7815 % ||T1||/||T2|| : 0.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 16 | | -0.011285 | | 2 2 | 1 1 | 27 | | 0.027138 | | 2 2 | 2 1 | 28 | | -0.012895 | | 3 3 | 1 1 | 34 | | -0.027138 | | 3 3 | 2 1 | 35 | | 0.012895 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.224477 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.224476 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.613237 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.613240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.009348 Printed all double excitations greater than 0.199781 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= 0.403400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274744 7.476161 2 0.345118 9.391146 3 0.406784 11.069150 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= 0.406784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274628 7.473017 2 0.345024 9.388580 3 0.406655 11.065640 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= 0.406655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274632 7.473124 2 0.345028 9.388678 3 0.406660 11.065773 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.814071319688352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7172 % Double Excitation Contribution : 99.2828 % ||T1||/||T2|| : 0.0850 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 | | -0.017795 | | 2 2 | 1 1 | 27 | | 0.051834 | | 2 2 | 2 1 | 28 | | -0.020800 | | 3 3 | 1 1 | 34 | | 0.051834 | | 3 3 | 2 1 | 35 | | -0.020800 | | 5 5 | 1 1 | 41 | | -0.017379 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384581 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384581 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.016937 Printed all double excitations greater than 0.199282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0247 % Double Excitation Contribution : 99.9753 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | -0.011123 | | 3 3 | 5 1 | 38 | | -0.011123 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282048 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564092 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282048 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282046 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564090 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.003146 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2106 % Double Excitation Contribution : 99.7894 % ||T1||/||T2|| : 0.0459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 16 | | -0.010758 | | 2 2 | 1 1 | 27 | | 0.026746 | | 2 2 | 2 1 | 28 | | -0.012519 | | 3 3 | 1 1 | 34 | | -0.026746 | | 3 3 | 2 1 | 35 | | 0.012519 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.218428 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.218428 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.618498 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.618497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.009178 Printed all double excitations greater than 0.199789 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= 0.345028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276515 7.524344 2 0.346718 9.434681 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= 0.346718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276465 7.523009 2 0.346673 9.433449 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.874058146378957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7249 % Double Excitation Contribution : 99.2751 % ||T1||/||T2|| : 0.0854 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 | | -0.017625 | | 2 2 | 1 1 | 27 | | 0.052121 | | 2 2 | 2 1 | 28 | | -0.020896 | | 3 3 | 1 1 | 34 | | 0.052121 | | 3 3 | 2 1 | 35 | | -0.020896 | | 5 5 | 1 1 | 41 | | -0.017764 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384697 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384697 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.017028 Printed all double excitations greater than 0.199274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0248 % Double Excitation Contribution : 99.9752 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | -0.011129 | | 3 3 | 5 1 | 38 | | -0.011129 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282037 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564072 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282037 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282036 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564072 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.003148 Printed all double excitations greater than 0.199975 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278515 7.578768 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278458 7.577219 Converged root to diff. 0.000057 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.942273324042489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7332 % Double Excitation Contribution : 99.2668 % ||T1||/||T2|| : 0.0859 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 | | -0.017452 | | 2 2 | 1 1 | 27 | | 0.052428 | | 2 2 | 2 1 | 28 | | -0.021000 | | 3 3 | 1 1 | 34 | | 0.052428 | | 3 3 | 2 1 | 35 | | -0.021000 | | 5 5 | 1 1 | 41 | | -0.018171 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384818 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384818 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.017126 Printed all double excitations greater than 0.199265 -------------------------- 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= 0.614369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4415622973 12.0155213258 2 0.5336704213 14.5219108755 3 0.5937141208 16.1557830510 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.779168716437482 @@ 1 2 -108.687060592486759 @@ 1 3 -108.627016893020752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7905 % Double Excitation Contribution (+/-): 81.7659 % / 15.4435 % ||T1||/||T2|| : 0.1694 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 | | 0.061717 | | 3 3 | 1 1 | 34 | | 0.061717 | | 5 5 | 1 1 | 41 | | 0.120658 | | 5 5 | 2 1 | 42 | | -0.039461 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234826 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234826 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.840670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9169 Printed all single excitations greater than 0.033410 Printed all double excitations greater than 0.197190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0023 % Double Excitation Contribution (+/-): 0.8574 % / 75.1403 % ||T1||/||T2|| : 0.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.457540 | | 5 5 | 2 1 | 42 | | -0.120282 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.568375 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.182595 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.568375 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.182595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.097984 Printed all double excitations greater than 0.174353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1118 % Double Excitation Contribution (+/-): 0.4997 % / 2.3885 % ||T1||/||T2|| : 5.7986 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 | | 0.942245 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.059146 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.059146 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.038744 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.038744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033989 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= 0.593714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442547 12.042327 2 0.534468 14.543615 3 0.593954 16.162317 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= 0.593954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442537 12.042038 2 0.534461 14.543412 3 0.593953 16.162271 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.626778472956431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8354 % Double Excitation Contribution (+/-): 81.7317 % / 15.4328 % ||T1||/||T2|| : 0.1708 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 | | 0.063014 | | 3 3 | 1 1 | 34 | | 0.063014 | | 5 5 | 1 1 | 41 | | 0.120960 | | 5 5 | 2 1 | 42 | | -0.039531 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234741 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234741 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.840507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9169 Printed all single excitations greater than 0.033678 Printed all double excitations greater than 0.197144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.2132 % Double Excitation Contribution (+/-): 0.8545 % / 74.9323 % ||T1||/||T2|| : 0.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.459609 | | 5 5 | 2 1 | 42 | | -0.120952 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.567476 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.182543 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.567476 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.182543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.098414 Printed all double excitations greater than 0.174111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1250 % Double Excitation Contribution (+/-): 0.4974 % / 2.3776 % ||T1||/||T2|| : 5.8123 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 | | 0.942206 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.058807 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.058807 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.038727 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.038727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.197104 Printed all double excitations greater than 0.033912 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= 0.534461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.445276 12.116569 2 0.536683 14.603887 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= 0.536683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.445175 12.113837 2 0.536606 14.601791 Converged root to diff. 0.000077 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.684125041230246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9615 % Double Excitation Contribution (+/-): 81.6345 % / 15.4040 % ||T1||/||T2|| : 0.1747 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 | | 0.066521 | | 3 3 | 1 1 | 34 | | 0.066521 | | 5 5 | 1 1 | 41 | | 0.121825 | | 5 5 | 2 1 | 42 | | -0.039736 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234516 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234516 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.840060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9170 Printed all single excitations greater than 0.034418 Printed all double excitations greater than 0.197016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8180 % Double Excitation Contribution (+/-): 0.8472 % / 74.3347 % ||T1||/||T2|| : 0.5745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.465484 | | 5 5 | 2 1 | 42 | | -0.122692 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.564950 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.182190 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.564950 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.182190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.099635 Printed all double excitations greater than 0.173415 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.445175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449135 12.221584 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448970 12.217092 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448976 12.217266 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.771754730355610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1508 % Double Excitation Contribution (+/-): 81.4879 % / 15.3613 % ||T1||/||T2|| : 0.1804 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 | | 0.071423 | | 3 3 | 1 1 | 34 | | 0.071424 | | 5 5 | 1 1 | 41 | | 0.123171 | | 5 5 | 2 1 | 42 | | -0.040046 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234154 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234154 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.839405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9172 Printed all single excitations greater than 0.035501 Printed all double excitations greater than 0.196824 ******************************************************************************* -------------------------- 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= 0.550270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3300299537 8.9805718718 2 0.4390912289 11.9482801335 3 0.4900066844 13.3337601547 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.890701060055207 @@ 2 2 -108.781639784859280 @@ 2 3 -108.730724329384429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6081 % Double Excitation Contribution : 84.3919 % ||T1||/||T2|| : 0.4301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.382608 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.671496 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211538 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.541130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.079014 Printed all double excitations greater than 0.183730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4989 % Double Excitation Contribution : 94.5011 % ||T1||/||T2|| : 0.2412 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 | | -0.224185 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.372575 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.810530 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.296168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.046899 Printed all double excitations greater than 0.194423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7300 % Double Excitation Contribution : 34.2700 % ||T1||/||T2|| : 1.3849 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 | | 0.799380 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.126466 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.291297 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.201412 | | 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.165372 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.212882 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.204881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.162148 Printed all double excitations greater than 0.117081 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= 0.490007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332631 9.051345 2 0.441723 12.019883 3 0.491358 13.370519 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= 0.491358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332572 9.049741 2 0.441666 12.018342 3 0.491337 13.369958 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.729394073298124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0553 % Double Excitation Contribution : 83.9447 % ||T1||/||T2|| : 0.4373 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 | | 0.388179 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.670162 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210916 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.539017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.080138 Printed all double excitations greater than 0.183243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8594 % Double Excitation Contribution : 94.1406 % ||T1||/||T2|| : 0.2495 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 | | -0.231807 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.366956 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.809079 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.300261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.048412 Printed all double excitations greater than 0.194052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7902 % Double Excitation Contribution : 34.2098 % ||T1||/||T2|| : 1.3868 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 | | 0.799911 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.140475 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.281654 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.200523 | | 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.165256 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.216370 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.205760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.162222 Printed all double excitations greater than 0.116978 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= 0.441666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334608 9.105151 2 0.443734 12.074614 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= 0.443734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334527 9.102933 2 0.443651 12.072357 Converged root to diff. 0.000083 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.777080027748369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4106 % Double Excitation Contribution : 83.5894 % ||T1||/||T2|| : 0.4431 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 | | 0.392553 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.669092 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210477 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.537302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.081020 Printed all double excitations greater than 0.182855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1659 % Double Excitation Contribution : 93.8341 % ||T1||/||T2|| : 0.2563 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 | | -0.238108 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.362464 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.807768 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.303544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.049662 Printed all double excitations greater than 0.193736 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338684 9.216053 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338536 9.212039 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338542 9.212188 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.882189340606359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1543 % Double Excitation Contribution : 82.8457 % ||T1||/||T2|| : 0.4550 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 | | 0.401553 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.666886 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.209569 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.533645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.082835 Printed all double excitations greater than 0.182039 ******************************************************************************* -------------------------- 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= 0.474077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3143868750 8.5549020460 2 0.3369527309 9.1689502224 3 0.3993572994 10.8670649119 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.906344138791411 @@ 2 2 -108.883778282837710 @@ 2 3 -108.821373714352092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8967 % Double Excitation Contribution (+/-): 9.6971 % / 84.4062 % ||T1||/||T2|| : 0.2503 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 | | 0.105578 | | 2 1 | 2 2 | 9 | | -0.050421 | | 6 5 | 1 1 | 31 | | -0.208671 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583509 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.300516 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.667595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.048566 Printed all double excitations greater than 0.194014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2652 % Double Excitation Contribution (+/-): 15.0188 % / 30.7160 % ||T1||/||T2|| : 1.0893 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 | | 0.726784 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.216660 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.378301 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.440892 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.206770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.147330 Printed all double excitations greater than 0.135255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0592 % Double Excitation Contribution (+/-): 9.4892 % / 10.4516 % ||T1||/||T2|| : 2.0037 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 | | 0.881834 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.155656 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.300421 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.128372 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.131139 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.152890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.178952 Printed all double excitations greater than 0.089310 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= 0.399357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317655 8.643838 2 0.339913 9.249498 3 0.400918 10.909535 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= 0.400918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317589 8.642049 2 0.339859 9.248034 3 0.400890 10.908776 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.819840865926054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0294 % Double Excitation Contribution (+/-): 9.5749 % / 84.3957 % ||T1||/||T2|| : 0.2533 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 | | 0.106524 | | 2 1 | 2 2 | 9 | | -0.050641 | | 6 5 | 1 1 | 31 | | -0.211200 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.582357 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.298574 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.049110 Printed all double excitations greater than 0.193877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4903 % Double Excitation Contribution (+/-): 14.1820 % / 29.3277 % ||T1||/||T2|| : 1.1394 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 | | 0.741490 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.220627 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.367455 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.430100 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.192293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.150320 Printed all double excitations greater than 0.131924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6479 % Double Excitation Contribution (+/-): 9.9901 % / 10.3619 % ||T1||/||T2|| : 1.9783 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 | | 0.879638 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.143612 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.308388 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.137937 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.116622 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.164927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.178491 Printed all double excitations greater than 0.090226 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= 0.339859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320110 8.710644 2 0.342078 9.308404 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= 0.342078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320022 8.708247 2 0.342011 9.306593 Converged root to diff. 0.000067 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.878720008692497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1398 % Double Excitation Contribution (+/-): 9.4862 % / 84.3740 % ||T1||/||T2|| : 0.2558 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 | | 0.107221 | | 2 1 | 2 2 | 9 | | -0.050818 | | 6 5 | 1 1 | 31 | | -0.213330 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.581428 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.297155 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.669066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.049557 Printed all double excitations greater than 0.193763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2134 % Double Excitation Contribution (+/-): 13.5225 % / 28.2641 % ||T1||/||T2|| : 1.1803 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 | | 0.752680 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.223636 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.358686 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.421425 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.180858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.152595 Printed all double excitations greater than 0.129285 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320902 8.732178 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320867 8.731230 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.899864211162111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1443 % Double Excitation Contribution (+/-): 9.4848 % / 84.3709 % ||T1||/||T2|| : 0.2559 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 | | 0.107491 | | 2 1 | 2 2 | 9 | | -0.050858 | | 6 5 | 1 1 | 31 | | -0.213270 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.581379 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.297133 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.669061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.049575 Printed all double excitations greater than 0.193758 ******************************************************************************* -------------------------- 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= 0.550270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3300299537 8.9805718718 2 0.4390912289 11.9482801335 3 0.4900066844 13.3337601547 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.890701060055207 @@ 3 2 -108.781639784859266 @@ 3 3 -108.730724329384429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6081 % Double Excitation Contribution : 84.3919 % ||T1||/||T2|| : 0.4301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.382608 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211538 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.671496 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.541130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.079014 Printed all double excitations greater than 0.183730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4989 % Double Excitation Contribution : 94.5011 % ||T1||/||T2|| : 0.2412 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 | | -0.224185 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.372575 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.296168 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.810530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.046899 Printed all double excitations greater than 0.194423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7300 % Double Excitation Contribution : 34.2700 % ||T1||/||T2|| : 1.3849 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 | | 0.799380 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.291297 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.126466 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.201412 | | 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.165372 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.204881 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.212882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.162148 Printed all double excitations greater than 0.117081 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= 0.490007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332631 9.051345 2 0.441723 12.019883 3 0.491358 13.370519 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= 0.491358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332572 9.049741 2 0.441666 12.018342 3 0.491337 13.369958 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.729394073298124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0553 % Double Excitation Contribution : 83.9447 % ||T1||/||T2|| : 0.4373 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 | | 0.388179 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210916 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.670162 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.539017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.080138 Printed all double excitations greater than 0.183243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8594 % Double Excitation Contribution : 94.1406 % ||T1||/||T2|| : 0.2495 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 | | -0.231807 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.366956 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.300261 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.809079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.048412 Printed all double excitations greater than 0.194052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7902 % Double Excitation Contribution : 34.2098 % ||T1||/||T2|| : 1.3868 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 | | 0.799911 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.281654 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.140475 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.200523 | | 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.165256 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.205760 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.216370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.162222 Printed all double excitations greater than 0.116978 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= 0.441666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334608 9.105151 2 0.443734 12.074614 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= 0.443734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334527 9.102933 2 0.443651 12.072357 Converged root to diff. 0.000083 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.777080027748369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4106 % Double Excitation Contribution : 83.5894 % ||T1||/||T2|| : 0.4431 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 | | 0.392553 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210477 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.669092 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.537302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.081020 Printed all double excitations greater than 0.182855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1659 % Double Excitation Contribution : 93.8341 % ||T1||/||T2|| : 0.2563 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 | | -0.238108 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.362464 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.303544 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.807768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.049662 Printed all double excitations greater than 0.193736 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338684 9.216053 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338536 9.212039 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338542 9.212188 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.882189340606359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1543 % Double Excitation Contribution : 82.8457 % ||T1||/||T2|| : 0.4550 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 | | 0.401553 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.209569 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.666886 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.533645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.082835 Printed all double excitations greater than 0.182039 ******************************************************************************* -------------------------- 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= 0.474077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3143868750 8.5549020460 2 0.3369527309 9.1689502224 3 0.3993572994 10.8670649119 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.906344138791411 @@ 3 2 -108.883778282837710 @@ 3 3 -108.821373714352092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8967 % Double Excitation Contribution (+/-): 9.6971 % / 84.4062 % ||T1||/||T2|| : 0.2503 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 | | 0.105578 | | 3 1 | 2 2 | 9 | | -0.050421 | | 7 5 | 1 1 | 31 | | -0.208671 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583509 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.300516 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.667595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.048566 Printed all double excitations greater than 0.194014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2652 % Double Excitation Contribution (+/-): 15.0188 % / 30.7160 % ||T1||/||T2|| : 1.0893 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 | | 0.726784 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.440892 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.216660 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.378301 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.206770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.147330 Printed all double excitations greater than 0.135255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0592 % Double Excitation Contribution (+/-): 9.4892 % / 10.4516 % ||T1||/||T2|| : 2.0037 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 | | 0.881834 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.128372 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.155656 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.300421 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.152890 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.131139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.178952 Printed all double excitations greater than 0.089310 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= 0.399357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317655 8.643838 2 0.339913 9.249498 3 0.400918 10.909535 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= 0.400918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317589 8.642049 2 0.339859 9.248034 3 0.400890 10.908776 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.819840865926054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0294 % Double Excitation Contribution (+/-): 9.5749 % / 84.3957 % ||T1||/||T2|| : 0.2533 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 | | 0.106524 | | 3 1 | 2 2 | 9 | | -0.050641 | | 7 5 | 1 1 | 31 | | -0.211200 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.582357 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.298574 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.668477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.049110 Printed all double excitations greater than 0.193877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4903 % Double Excitation Contribution (+/-): 14.1820 % / 29.3277 % ||T1||/||T2|| : 1.1394 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 | | 0.741490 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.430100 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.220627 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.367455 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.192293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.150320 Printed all double excitations greater than 0.131924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6479 % Double Excitation Contribution (+/-): 9.9901 % / 10.3619 % ||T1||/||T2|| : 1.9783 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 | | 0.879638 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.137937 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.143612 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.308388 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.164927 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.116622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.178491 Printed all double excitations greater than 0.090226 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= 0.339859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320110 8.710644 2 0.342078 9.308404 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= 0.342078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320022 8.708247 2 0.342011 9.306593 Converged root to diff. 0.000067 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.878720008692497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1398 % Double Excitation Contribution (+/-): 9.4862 % / 84.3740 % ||T1||/||T2|| : 0.2558 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 | | 0.107221 | | 3 1 | 2 2 | 9 | | -0.050818 | | 7 5 | 1 1 | 31 | | -0.213330 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.581428 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.297155 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.669066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.049557 Printed all double excitations greater than 0.193763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2134 % Double Excitation Contribution (+/-): 13.5225 % / 28.2641 % ||T1||/||T2|| : 1.1803 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 | | 0.752680 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.421425 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.223636 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.358686 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.180858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.152595 Printed all double excitations greater than 0.129285 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320902 8.732178 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320867 8.731230 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.899864211162111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1443 % Double Excitation Contribution (+/-): 9.4848 % / 84.3709 % ||T1||/||T2|| : 0.2559 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 | | 0.107491 | | 3 1 | 2 2 | 9 | | -0.050858 | | 7 5 | 1 1 | 31 | | -0.213270 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.581379 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.297133 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.669061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.049575 Printed all double excitations greater than 0.193758 ******************************************************************************* -------------------------- 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= 0.531530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3413762017 9.2893189833 2 0.4015289184 10.9261576698 3 0.4172594342 11.3542067789 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.879354812134679 @@ 4 2 -108.819202095392740 @@ 4 3 -108.803471579597158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0187 % Double Excitation Contribution : 99.9813 % ||T1||/||T2|| : 0.0137 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 | | 0.009672 | | 3 2 | 5 1 | 11 | | -0.009670 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491292 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491261 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491286 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.002735 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1146 % Double Excitation Contribution : 99.8854 % ||T1||/||T2|| : 0.0339 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 | | 0.019598 | | 2 3 | 2 1 | 15 | | -0.009397 | | 3 2 | 1 1 | 7 | | 0.019598 | | 3 2 | 2 1 | 8 | | -0.009397 | | 4 1 | 1 2 | 4 | | 0.008319 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.276739 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.275544 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.602892 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.275543 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.602894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.006770 Printed all double excitations greater than 0.199885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9757 % Double Excitation Contribution : 98.0243 % ||T1||/||T2|| : 0.1420 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 | | 0.090712 | | 2 3 | 2 1 | 15 | | -0.037272 | | 3 2 | 1 1 | 7 | | 0.090712 | | 3 2 | 2 1 | 8 | | -0.037272 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.293911 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.621059 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.621060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.028112 Printed all double excitations greater than 0.198014 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= 0.417259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344730 9.380573 2 0.406246 11.054511 3 0.420847 11.451829 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= 0.420847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344628 9.377805 2 0.406106 11.050698 3 0.420739 11.448898 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= 0.420739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344631 9.377889 2 0.406110 11.050813 3 0.420743 11.448986 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.799988497999976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 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 | | 0.009686 | | 3 2 | 5 1 | 11 | | -0.009686 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491262 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491235 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491260 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.002740 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1100 % Double Excitation Contribution : 99.8900 % ||T1||/||T2|| : 0.0332 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 | | 0.019328 | | 2 3 | 2 1 | 15 | | -0.009068 | | 3 2 | 1 1 | 7 | | 0.019328 | | 3 2 | 2 1 | 8 | | -0.009068 | | 4 1 | 1 2 | 4 | | 0.007802 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.257767 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.286212 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.602320 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.286212 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.602320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.006634 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1139 % Double Excitation Contribution : 97.8861 % ||T1||/||T2|| : 0.1470 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 | | 0.094056 | | 2 3 | 2 1 | 15 | | -0.038129 | | 3 2 | 1 1 | 7 | | 0.094056 | | 3 2 | 2 1 | 8 | | -0.038129 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.289508 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.617288 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.617289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.029079 Printed all double excitations greater than 0.197875 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= 0.406110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345043 9.389098 2 0.406677 11.066252 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= 0.406677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345027 9.388664 2 0.406655 11.065658 Converged root to diff. 0.000022 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.814075552737165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 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 | | 0.009683 | | 3 2 | 5 1 | 11 | | -0.009683 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491258 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491233 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491256 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.002739 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1109 % Double Excitation Contribution : 99.8891 % ||T1||/||T2|| : 0.0333 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 | | 0.019442 | | 2 3 | 2 1 | 15 | | -0.009079 | | 3 2 | 1 1 | 7 | | 0.019442 | | 3 2 | 2 1 | 8 | | -0.009079 | | 4 1 | 1 2 | 4 | | 0.007762 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.256098 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.286610 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.602489 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.286610 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.602489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.006660 Printed all double excitations greater than 0.199889 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346719 9.434692 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346673 9.433449 Converged root to diff. 0.000046 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.874058129187233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 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 | | 0.009692 | | 3 2 | 5 1 | 11 | | -0.009692 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491241 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491221 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491239 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.002741 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- 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= 0.508865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2738089025 7.4507192467 2 0.3259985608 8.8708720908 3 0.4238227264 11.5328030452 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.946922111262140 @@ 4 2 -108.894732452951132 @@ 4 3 -108.796908287377065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2221 % Double Excitation Contribution (+/-): 0.0642 % / 99.7137 % ||T1||/||T2|| : 0.0472 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 | | -0.030415 | | 2 3 | 5 1 | 18 | | -0.009520 | | 3 2 | 1 1 | 7 | | -0.030415 | | 3 2 | 5 1 | 11 | | -0.009520 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487276 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488379 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487276 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.009426 Printed all double excitations greater than 0.199778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6515 % Double Excitation Contribution (+/-): 0.1914 % / 99.1571 % ||T1||/||T2|| : 0.0810 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 | | -0.054291 | | 3 2 | 1 1 | 7 | | 0.054291 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.469989 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.497117 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.469989 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.497117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.016143 Printed all double excitations greater than 0.199347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5386 % Double Excitation Contribution (+/-): 4.1305 % / 93.3309 % ||T1||/||T2|| : 0.1614 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 | | 0.100968 | | 2 3 | 2 1 | 15 | | -0.046924 | | 3 2 | 1 1 | 7 | | -0.100968 | | 3 2 | 2 1 | 8 | | 0.046924 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.700687 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.352578 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.246200 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.352578 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.246200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.031866 Printed all double excitations greater than 0.197445 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= 0.423823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276490 7.523673 2 0.329148 8.956572 3 0.427546 11.634126 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= 0.427546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276375 7.520554 2 0.329015 8.952946 3 0.427391 11.629905 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= 0.427391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276380 7.520684 2 0.329020 8.953096 3 0.427397 11.630073 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.793333674996319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2224 % Double Excitation Contribution (+/-): 0.0642 % / 99.7134 % ||T1||/||T2|| : 0.0472 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 | | -0.030431 | | 2 3 | 5 1 | 18 | | -0.009524 | | 3 2 | 1 1 | 7 | | -0.030431 | | 3 2 | 5 1 | 11 | | -0.009524 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487351 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488269 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487351 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.009432 Printed all double excitations greater than 0.199777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6595 % Double Excitation Contribution (+/-): 0.1881 % / 99.1524 % ||T1||/||T2|| : 0.0815 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 | | -0.054611 | | 3 2 | 1 1 | 7 | | 0.054611 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.471558 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.496133 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.471558 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.496133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.016242 Printed all double excitations greater than 0.199339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7815 % Double Excitation Contribution (+/-): 4.2974 % / 92.9211 % ||T1||/||T2|| : 0.1691 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 | | 0.106046 | | 2 3 | 2 1 | 15 | | -0.048442 | | 3 2 | 1 1 | 7 | | -0.106046 | | 3 2 | 2 1 | 8 | | 0.048442 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.686336 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.355823 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.256692 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.355823 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.256692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.033356 Printed all double excitations greater than 0.197199 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= 0.329020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279295 7.599994 2 0.332407 9.045255 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= 0.332407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279197 7.597341 2 0.332295 9.042201 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= 0.332295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279200 7.597429 2 0.332298 9.042301 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.888432559272928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2231 % Double Excitation Contribution (+/-): 0.0641 % / 99.7127 % ||T1||/||T2|| : 0.0473 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 | | -0.030484 | | 2 3 | 5 1 | 18 | | -0.009534 | | 3 2 | 1 1 | 7 | | -0.030484 | | 3 2 | 5 1 | 11 | | -0.009534 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487495 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488081 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487495 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.009448 Printed all double excitations greater than 0.199777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6692 % Double Excitation Contribution (+/-): 0.1848 % / 99.1460 % ||T1||/||T2|| : 0.0821 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 | | -0.054999 | | 3 2 | 1 1 | 7 | | 0.054999 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.473227 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.495029 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.473227 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.495029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.016361 Printed all double excitations greater than 0.199330 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280699 7.638210 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280657 7.637075 Converged root to diff. 0.000042 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.940073660256118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2235 % Double Excitation Contribution (+/-): 0.0642 % / 99.7123 % ||T1||/||T2|| : 0.0473 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 | | -0.030508 | | 2 3 | 5 1 | 18 | | -0.009546 | | 3 2 | 1 1 | 7 | | -0.030508 | | 3 2 | 5 1 | 11 | | -0.009546 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487555 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488002 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487555 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.009456 Printed all double excitations greater than 0.199776 ******************************************************************************* -------------------------- 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= 0.597801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843633776 5.0167827008 2 0.2674998361 7.2790408160 3 0.5360660026 14.5870979578 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.036367636235539 @@ 5 2 -108.953231177693354 @@ 5 3 -108.684665011215856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9797 % Double Excitation Contribution : 4.0203 % ||T1||/||T2|| : 4.8861 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 | | -0.689576 | | 7 3 | 1 1 | 37 | | 0.689576 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.051626 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.066995 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.051626 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.066995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5062 % Double Excitation Contribution : 3.4938 % ||T1||/||T2|| : 5.2557 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 | | -0.352180 | | 5 1 | 2 2 | 16 | | 0.200335 | | 6 2 | 1 1 | 29 | | 0.626326 | | 7 3 | 1 1 | 37 | | 0.626326 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.038976 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.038976 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060715 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.060715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0018 % Double Excitation Contribution : 7.9982 % ||T1||/||T2|| : 3.3916 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 | | 0.876086 | | 6 2 | 1 1 | 29 | | 0.208966 | | 7 3 | 1 1 | 37 | | 0.208966 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.072414 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.073691 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.087984 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.087984 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.073374 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.073374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056562 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= 0.536066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186785 5.082669 2 0.274672 7.474203 3 0.538622 14.656643 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= 0.538622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186690 5.080105 2 0.274394 7.466642 3 0.538517 14.653803 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= 0.538517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186694 5.080206 2 0.274404 7.466923 3 0.538521 14.653906 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.682209864921148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9609 % Double Excitation Contribution : 4.0391 % ||T1||/||T2|| : 4.8742 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 | | -0.689445 | | 7 3 | 1 1 | 37 | | 0.689445 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.051379 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.066777 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.051379 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.066777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4606 % Double Excitation Contribution : 3.5394 % ||T1||/||T2|| : 5.2205 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 | | -0.364972 | | 5 1 | 2 2 | 16 | | 0.203692 | | 6 2 | 1 1 | 29 | | 0.621923 | | 7 3 | 1 1 | 37 | | 0.621923 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.039419 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.039419 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060558 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.060558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196429 Printed all double excitations greater than 0.037627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0352 % Double Excitation Contribution : 7.9648 % ||T1||/||T2|| : 3.3993 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 | | 0.872380 | | 6 2 | 1 1 | 29 | | 0.214780 | | 7 3 | 1 1 | 37 | | 0.214780 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.071895 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.073463 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.087814 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.087814 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.073321 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.073321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056444 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= 0.274404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194953 5.304937 2 0.296494 8.068024 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= 0.296494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194366 5.288979 2 0.295045 8.028586 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= 0.295045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194404 5.289992 2 0.295142 8.031232 Converged root to diff. -0.000097 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.925588641489327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9018 % Double Excitation Contribution : 4.0982 % ||T1||/||T2|| : 4.8374 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 | | -0.689017 | | 7 3 | 1 1 | 37 | | 0.689017 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.042053 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.042053 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.050493 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.065991 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.050493 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.065991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.040488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3071 % Double Excitation Contribution : 3.6929 % ||T1||/||T2|| : 5.1068 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 | | -0.406114 | | 5 1 | 2 2 | 16 | | 0.213870 | | 6 2 | 1 1 | 29 | | 0.606662 | | 7 3 | 1 1 | 37 | | 0.606662 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.040816 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.040816 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059784 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038434 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196949 5.359248 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196891 5.357667 Converged root to diff. 0.000058 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.023840358360189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8840 % Double Excitation Contribution : 4.1160 % ||T1||/||T2|| : 4.8265 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 | | -0.688880 | | 7 3 | 1 1 | 37 | | 0.688880 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.043188 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.043188 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.050166 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.065693 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.050166 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.065693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040576 ******************************************************************************* -------------------------- 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= 0.397771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0818213531 2.2264722745 2 0.1317039663 3.5838472303 3 0.3909631183 10.6386476235 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.138909660734328 @@ 5 2 -109.089027047437042 @@ 5 3 -108.829767895501931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3561 % Double Excitation Contribution (+/-): 0.1566 % / 0.4874 % ||T1||/||T2|| : 12.4218 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 | | 0.695407 | | 7 3 | 1 1 | 37 | | 0.695407 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005464 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005464 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004967 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005584 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006811 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005017 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.004967 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005584 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006811 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005017 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008879 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003811 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003967 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003626 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004683 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004361 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003669 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003832 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004733 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005008 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010806 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003669 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003626 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003832 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004733 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005008 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004031 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003452 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005338 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008879 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007679 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009577 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004403 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010806 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004683 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004361 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003811 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003967 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004149 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004149 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003256 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007678 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004135 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005401 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005401 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004663 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012381 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004435 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003860 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004178 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012381 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004178 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003806 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004690 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003634 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003424 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003787 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004354 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003666 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005047 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005032 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006515 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004196 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012798 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003439 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015969 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004370 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003352 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012798 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003290 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008298 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004196 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004399 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004059 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003256 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007678 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012381 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003787 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004354 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005401 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004663 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004178 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004135 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012381 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004435 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003860 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004178 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004690 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003634 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003806 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003424 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005401 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003290 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012798 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003666 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006515 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005047 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005032 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003290 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008298 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004196 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015969 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003352 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012798 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003439 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004196 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004370 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004399 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004059 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005338 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007679 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009577 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004403 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004031 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3324 % Double Excitation Contribution (+/-): 0.1033 % / 0.5642 % ||T1||/||T2|| : 12.1982 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 | | 0.698654 | | 7 3 | 1 1 | 37 | | -0.698654 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005075 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005075 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004619 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005253 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006875 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004750 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004619 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005253 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006875 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004750 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011044 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.011305 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004100 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004513 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003710 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003601 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012976 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005266 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004538 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003835 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004005 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003648 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004364 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005276 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009638 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004681 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004056 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003601 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003648 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004364 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005276 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003835 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004681 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004056 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006128 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011044 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004017 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.011305 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004100 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012976 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005266 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009638 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004538 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004005 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004513 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003710 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003727 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003727 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003273 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007237 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003990 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004720 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004060 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012400 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004438 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003836 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004220 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004007 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003901 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003710 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003955 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004103 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003875 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004669 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006118 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004049 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004185 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012575 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003433 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005709 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004588 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015941 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004292 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003601 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003522 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004199 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003270 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004175 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004002 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003273 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007237 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003955 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004103 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004720 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004060 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003990 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012400 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.004438 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003836 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004220 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003901 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003710 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004007 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003522 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004199 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003270 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006118 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003875 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004669 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004049 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004185 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005709 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004588 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015941 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003601 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012575 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003433 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004292 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004175 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004002 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005738 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006689 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007487 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004840 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005462 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007407 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003585 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005738 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006689 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006128 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007487 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004017 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003585 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004840 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005462 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4518 % Double Excitation Contribution (+/-): 0.2272 % / 1.3210 % ||T1||/||T2|| : 7.9743 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 | | 0.930498 | | 5 1 | 2 2 | 16 | | -0.306136 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039381 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039381 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.028471 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.028471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024886 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= 0.390963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081874 2.227917 2 0.131851 3.587846 3 0.391028 10.640413 Converged root to diff. -0.000065 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.829703029913958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3561 % Double Excitation Contribution (+/-): 0.1566 % / 0.4874 % ||T1||/||T2|| : 12.4217 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 | | 0.695405 | | 7 3 | 1 1 | 37 | | 0.695405 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005464 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005464 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004967 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005584 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006810 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005017 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.004967 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005584 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006810 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005017 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008879 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003813 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003967 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003626 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004683 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004362 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003669 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003832 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004733 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005008 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010806 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003669 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003626 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003832 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004733 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005008 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004031 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003452 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005338 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008879 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007679 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009577 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004403 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010806 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004683 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004362 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003813 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003967 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004149 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004149 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003256 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007678 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004135 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005401 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005401 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004663 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012381 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004435 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003860 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004178 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012381 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004178 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003806 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004690 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003634 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003425 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003787 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004355 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003666 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005047 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005032 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006515 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004196 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012798 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003439 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015970 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004370 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003351 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012798 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003290 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008298 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004196 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004399 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004059 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003256 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007678 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012381 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003787 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004355 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005401 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004663 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004178 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004135 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012381 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004435 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003860 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004178 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004690 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003634 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003806 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003425 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005401 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003290 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012798 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003666 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006515 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005047 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005032 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003290 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008298 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004196 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015970 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003351 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012798 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003439 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004196 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004370 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004399 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004059 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005338 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007679 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009577 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004403 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004031 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3324 % Double Excitation Contribution (+/-): 0.1033 % / 0.5643 % ||T1||/||T2|| : 12.1980 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 | | 0.698649 | | 7 3 | 1 1 | 37 | | -0.698649 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005075 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005075 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004623 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005257 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006876 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004753 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004623 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005257 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006876 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004753 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011068 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.011321 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004109 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004514 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003711 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003601 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012976 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005265 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004534 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003833 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004005 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003647 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004364 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005275 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009629 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004680 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004055 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003601 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003647 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004364 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005275 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003833 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004680 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004055 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006122 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011068 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004016 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.011321 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004109 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012976 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005265 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009629 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004534 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004005 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004514 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003711 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003727 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003727 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003274 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007237 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003989 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004719 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004060 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012398 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004437 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003836 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004220 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004007 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003900 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003709 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003954 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004102 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003877 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004670 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006120 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004049 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004186 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012572 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003432 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005708 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004581 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015932 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004291 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003599 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003522 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004198 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003269 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004177 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004001 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003274 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007237 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003954 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004102 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004719 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004060 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003989 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012398 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.004437 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003836 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004220 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003900 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003709 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004007 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003522 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004198 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003269 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006120 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003877 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004670 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004049 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004186 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005708 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004581 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015932 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003599 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012572 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003432 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004291 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004177 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004001 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005737 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006688 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007481 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004839 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005462 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007407 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003583 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005737 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006688 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006122 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007481 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004016 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003583 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004839 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005462 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4523 % Double Excitation Contribution (+/-): 0.2271 % / 1.3206 % ||T1||/||T2|| : 7.9758 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 | | 0.930491 | | 5 1 | 2 2 | 16 | | -0.306160 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039377 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039377 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.028470 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.028470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024881 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= 0.131851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083821 2.280883 2 0.136593 3.716893 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= 0.136593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083793 2.280125 2 0.136522 3.714944 Converged root to diff. 0.000072 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.084209328021942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3610 % Double Excitation Contribution (+/-): 0.1559 % / 0.4831 % ||T1||/||T2|| : 12.4699 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 | | 0.695194 | | 7 3 | 1 1 | 37 | | 0.695194 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005515 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005515 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.005012 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005602 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006840 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005039 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005012 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005602 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006840 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005039 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008739 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003565 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003864 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003615 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004667 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004364 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003559 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003803 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004694 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004967 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010690 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003559 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003615 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003803 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004694 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004967 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003997 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003437 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005462 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008739 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007763 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009460 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004365 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010690 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004667 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004364 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003565 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003864 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004184 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004184 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003205 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003251 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007672 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004104 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005394 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005394 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004667 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012339 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004422 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003851 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004172 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012339 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004172 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003795 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004656 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003593 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003431 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003768 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004306 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003698 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005042 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005030 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003287 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006525 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004193 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012760 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003437 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015765 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004331 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003227 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012760 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003287 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008272 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004193 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004400 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004059 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003205 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003251 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007672 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012339 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003768 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004306 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005394 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004667 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004172 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004104 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012339 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004422 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003851 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004172 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004656 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003593 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003795 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003431 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005394 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003287 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012760 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003698 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006525 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005042 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005030 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003287 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008272 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004193 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015765 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003227 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012760 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003437 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004193 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004331 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004400 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004059 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005462 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007763 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009460 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004365 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003997 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3304 % Double Excitation Contribution (+/-): 0.1017 % / 0.5679 % ||T1||/||T2|| : 12.1795 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 | | 0.698460 | | 7 3 | 1 1 | 37 | | -0.698460 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005130 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005130 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004713 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005311 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006923 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004791 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004713 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005311 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006923 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004791 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011809 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.011817 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004345 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004245 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003588 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003592 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012933 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005239 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004509 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003811 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004008 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003622 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004332 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005240 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009504 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004652 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004036 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003592 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003622 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004332 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005240 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003811 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004652 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004036 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005873 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011809 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003922 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.011817 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004345 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012933 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005239 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009504 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004509 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004008 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004245 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003588 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003760 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003760 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003280 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007238 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003973 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004709 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004060 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012363 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004432 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003837 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004218 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004004 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003889 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003671 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003954 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004078 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003900 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004690 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003312 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006171 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004044 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004184 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012533 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003439 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005724 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004222 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015817 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004271 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003398 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003528 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004196 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004181 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004003 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003280 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007238 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003954 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004078 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004709 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004060 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003973 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012363 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.004432 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003837 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004218 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003889 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003671 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004004 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003528 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004196 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006171 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003900 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004690 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003312 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004044 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004184 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005724 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004222 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015817 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003398 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012533 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003439 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004271 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004181 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004003 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005728 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006675 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007420 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004831 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005449 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007389 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003550 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005728 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006675 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005873 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007420 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.003922 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003550 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004831 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005449 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003273 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084129 2.289269 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.084129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084127 2.289218 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.136603786361803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3619 % Double Excitation Contribution (+/-): 0.1558 % / 0.4824 % ||T1||/||T2|| : 12.4783 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 | | 0.695161 | | 7 3 | 1 1 | 37 | | 0.695161 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005524 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005524 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.005017 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005607 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006843 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005043 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005017 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005607 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006843 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005043 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008716 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003534 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003849 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003615 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004663 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004364 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003543 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003800 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004686 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004958 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010670 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003543 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003615 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003800 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004686 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004958 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003989 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003434 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005477 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008716 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007776 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009434 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004356 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010670 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004663 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004364 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003534 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003849 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004191 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004191 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003205 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003251 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007670 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004098 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005394 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005394 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004668 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012331 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004420 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003850 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004171 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012331 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004171 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003793 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004649 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003588 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003433 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003764 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004298 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003700 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005041 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005029 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003287 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006526 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004192 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012753 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003437 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015733 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004324 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003209 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012753 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003287 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008267 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004192 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004401 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004058 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003205 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003251 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007670 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012331 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003764 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004298 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005394 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004668 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004171 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004098 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012331 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004420 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003850 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004171 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004649 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003588 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003793 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003433 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005394 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003287 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012753 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003700 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006526 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005041 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005029 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003287 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008267 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004192 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015733 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003209 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012753 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003437 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004192 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004324 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004401 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004058 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005477 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007776 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009434 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004356 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003989 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003195 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 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= 0.643481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1971661936 5.3651650479 2 0.4251313846 11.5684134468 3 0.5736043989 15.6085696829 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.023564820161198 @@ 6 2 -108.795599629157905 @@ 6 3 -108.647126614888876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7704 % Double Excitation Contribution : 6.2296 % ||T1||/||T2|| : 3.8797 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 | | 0.961580 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069672 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135015 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.079660 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193670 Printed all double excitations greater than 0.049918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7992 % Double Excitation Contribution : 5.2008 % ||T1||/||T2|| : 4.2694 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 | | 0.932219 | | 5 2 | 2 1 | 18 | | -0.236833 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047237 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.104739 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046428 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0436 % Double Excitation Contribution : 65.9564 % ||T1||/||T2|| : 0.7184 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 | | -0.126985 | | 6 1 | 1 1 | 1 | | 0.543074 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.602700 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.230299 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.424068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.116694 Printed all double excitations greater than 0.162427 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= 0.573604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198705 5.407040 2 0.427083 11.621523 3 0.576991 15.700737 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= 0.576991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198636 5.405169 2 0.426994 11.619092 3 0.576838 15.696557 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= 0.576838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198639 5.405252 2 0.426998 11.619199 3 0.576846 15.696769 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.643885338489568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7637 % Double Excitation Contribution : 6.2363 % ||T1||/||T2|| : 3.8775 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 | | 0.961489 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069391 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135393 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.079936 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193663 Printed all double excitations greater than 0.049945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8432 % Double Excitation Contribution : 5.1568 % ||T1||/||T2|| : 4.2886 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 | | 0.932159 | | 5 2 | 2 1 | 18 | | -0.237728 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047037 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.103297 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.045968 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194775 Printed all double excitations greater than 0.045417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6161 % Double Excitation Contribution : 65.3839 % ||T1||/||T2|| : 0.7276 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 | | -0.124985 | | 6 1 | 1 1 | 1 | | 0.548146 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.599369 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.227446 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.423299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.117671 Printed all double excitations greater than 0.161721 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= 0.426998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201465 5.482150 2 0.430613 11.717568 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= 0.430613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201407 5.480551 2 0.430536 11.715492 Converged root to diff. 0.000076 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.790194573795517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7622 % Double Excitation Contribution : 6.2378 % ||T1||/||T2|| : 3.8770 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 | | 0.961381 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068832 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135919 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.080276 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193662 Printed all double excitations greater than 0.049951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9257 % Double Excitation Contribution : 5.0743 % ||T1||/||T2|| : 4.3252 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 | | 0.932046 | | 5 2 | 2 1 | 18 | | -0.239421 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046641 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.100590 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.045089 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045052 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204838 5.573933 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204792 5.572668 Converged root to diff. 0.000046 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.015939233296535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7803 % Double Excitation Contribution : 6.2197 % ||T1||/||T2|| : 3.8830 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 | | 0.961349 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068089 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.136194 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.080421 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193680 Printed all double excitations greater than 0.049879 ******************************************************************************* -------------------------- 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= 0.645899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1557953477 4.2394070643 2 0.3821151467 10.3978820685 3 0.5556262858 15.1193603390 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.064935666090548 @@ 6 2 -108.838615867114527 @@ 6 3 -108.665104728026108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6252 % Double Excitation Contribution (+/-): 0.2360 % / 1.1388 % ||T1||/||T2|| : 8.4699 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 | | 0.984001 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024433 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023741 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.025664 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048783 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024906 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.023684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8851 % Double Excitation Contribution (+/-): 0.1321 % / 0.9828 % ||T1||/||T2|| : 9.4178 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 | | 0.941292 | | 5 2 | 2 1 | 18 | | -0.270226 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022228 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.037836 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021954 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9116 % Double Excitation Contribution (+/-): 13.0836 % / 71.0048 % ||T1||/||T2|| : 0.4350 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 | | -0.125661 | | 6 1 | 1 1 | 1 | | 0.360316 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.556058 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.342558 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.580161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.079779 Printed all double excitations greater than 0.183399 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= 0.555626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157684 4.290791 2 0.384268 10.456457 3 0.560603 15.254784 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= 0.560603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157593 4.288328 2 0.384158 10.453482 3 0.560348 15.247841 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= 0.560348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157598 4.288454 2 0.384164 10.453627 3 0.560361 15.248186 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.660370461496470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6256 % Double Excitation Contribution (+/-): 0.2344 % / 1.1400 % ||T1||/||T2|| : 8.4712 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 | | 0.983896 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024406 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023562 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026164 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048887 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8951 % Double Excitation Contribution (+/-): 0.1318 % / 0.9731 % ||T1||/||T2|| : 9.4608 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 | | 0.940886 | | 5 2 | 2 1 | 18 | | -0.271397 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022067 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.037228 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021711 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2711 % Double Excitation Contribution (+/-): 12.6031 % / 70.1259 % ||T1||/||T2|| : 0.4569 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 | | -0.126621 | | 6 1 | 1 1 | 1 | | 0.378571 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.547458 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.336144 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.581736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.083117 Printed all double excitations greater than 0.181911 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= 0.384164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160635 4.371092 2 0.387692 10.549645 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= 0.387692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160585 4.369746 2 0.387634 10.548053 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.833097202234484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6282 % Double Excitation Contribution (+/-): 0.2314 % / 1.1404 % ||T1||/||T2|| : 8.4793 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 | | 0.983737 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024347 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026923 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048994 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9123 % Double Excitation Contribution (+/-): 0.1311 % / 0.9567 % ||T1||/||T2|| : 9.5359 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 | | 0.940192 | | 5 2 | 2 1 | 18 | | -0.273367 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021786 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.036221 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021286 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020859 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163635 4.452729 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163602 4.451849 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.057128550741496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6349 % Double Excitation Contribution (+/-): 0.2278 % / 1.1373 % ||T1||/||T2|| : 8.5004 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 | | 0.983595 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024273 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027560 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048958 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 ******************************************************************************* -------------------------- 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= 0.643481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1971661936 5.3651650479 2 0.4251313846 11.5684134468 3 0.5736043989 15.6085696829 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.023564820161198 @@ 7 2 -108.795599629157891 @@ 7 3 -108.647126614888876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7704 % Double Excitation Contribution : 6.2296 % ||T1||/||T2|| : 3.8797 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 | | 0.961580 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069672 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.079660 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135015 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193670 Printed all double excitations greater than 0.049918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7992 % Double Excitation Contribution : 5.2008 % ||T1||/||T2|| : 4.2694 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 | | 0.932219 | | 5 3 | 2 1 | 21 | | -0.236833 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047237 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.104739 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046428 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.052426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0436 % Double Excitation Contribution : 65.9564 % ||T1||/||T2|| : 0.7184 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 | | -0.126985 | | 7 1 | 1 1 | 1 | | 0.543074 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.230299 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.602700 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.424068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.116694 Printed all double excitations greater than 0.162427 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= 0.573604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198705 5.407040 2 0.427083 11.621523 3 0.576991 15.700737 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= 0.576991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198636 5.405169 2 0.426994 11.619092 3 0.576838 15.696557 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= 0.576838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198639 5.405252 2 0.426998 11.619199 3 0.576846 15.696769 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.643885338489582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7637 % Double Excitation Contribution : 6.2363 % ||T1||/||T2|| : 3.8775 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 | | 0.961489 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069391 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.079936 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135393 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193663 Printed all double excitations greater than 0.049945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8432 % Double Excitation Contribution : 5.1568 % ||T1||/||T2|| : 4.2886 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 | | 0.932159 | | 5 3 | 2 1 | 21 | | -0.237728 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047037 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.103297 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.045968 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.052343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194775 Printed all double excitations greater than 0.045417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6161 % Double Excitation Contribution : 65.3839 % ||T1||/||T2|| : 0.7276 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 | | -0.124985 | | 7 1 | 1 1 | 1 | | 0.548146 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.227446 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.599369 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.423299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.117671 Printed all double excitations greater than 0.161721 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= 0.426998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201465 5.482150 2 0.430613 11.717568 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= 0.430613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201407 5.480551 2 0.430536 11.715492 Converged root to diff. 0.000076 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.790194573795517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7622 % Double Excitation Contribution : 6.2378 % ||T1||/||T2|| : 3.8770 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 | | 0.961381 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068832 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.080276 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135919 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193662 Printed all double excitations greater than 0.049951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9257 % Double Excitation Contribution : 5.0743 % ||T1||/||T2|| : 4.3252 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 | | 0.932046 | | 5 3 | 2 1 | 21 | | -0.239421 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046641 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.100590 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.045089 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.052087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045052 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204838 5.573933 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204792 5.572668 Converged root to diff. 0.000046 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.015939233296550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7803 % Double Excitation Contribution : 6.2197 % ||T1||/||T2|| : 3.8830 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 | | 0.961349 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068089 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.080421 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.136194 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193680 Printed all double excitations greater than 0.049879 ******************************************************************************* -------------------------- 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= 0.645899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1557953477 4.2394070643 2 0.3821151467 10.3978820685 3 0.5556262858 15.1193603390 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.064935666090548 @@ 7 2 -108.838615867114513 @@ 7 3 -108.665104728026108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6252 % Double Excitation Contribution (+/-): 0.2360 % / 1.1388 % ||T1||/||T2|| : 8.4699 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 | | 0.984001 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024433 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023741 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048783 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024906 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.025664 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.023684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8851 % Double Excitation Contribution (+/-): 0.1321 % / 0.9828 % ||T1||/||T2|| : 9.4178 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 | | 0.941292 | | 5 3 | 2 1 | 21 | | -0.270226 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022228 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.037836 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021954 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.027097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9116 % Double Excitation Contribution (+/-): 13.0836 % / 71.0048 % ||T1||/||T2|| : 0.4350 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 | | -0.125661 | | 7 1 | 1 1 | 1 | | 0.360316 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.342558 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.556058 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.580161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.079779 Printed all double excitations greater than 0.183399 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= 0.555626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157684 4.290791 2 0.384268 10.456457 3 0.560603 15.254784 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= 0.560603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157593 4.288328 2 0.384158 10.453482 3 0.560348 15.247841 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= 0.560348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157598 4.288454 2 0.384164 10.453627 3 0.560361 15.248186 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.660370461496484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6256 % Double Excitation Contribution (+/-): 0.2344 % / 1.1400 % ||T1||/||T2|| : 8.4712 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 | | 0.983896 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024406 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023562 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048887 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024978 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8951 % Double Excitation Contribution (+/-): 0.1318 % / 0.9731 % ||T1||/||T2|| : 9.4608 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 | | 0.940886 | | 5 3 | 2 1 | 21 | | -0.271397 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022067 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.037228 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021711 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.026903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2711 % Double Excitation Contribution (+/-): 12.6031 % / 70.1259 % ||T1||/||T2|| : 0.4569 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 | | -0.126621 | | 7 1 | 1 1 | 1 | | 0.378571 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.336144 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.547458 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.581736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.083117 Printed all double excitations greater than 0.181911 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= 0.384164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160635 4.371092 2 0.387692 10.549645 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= 0.387692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160585 4.369746 2 0.387634 10.548053 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.833097202234484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6282 % Double Excitation Contribution (+/-): 0.2314 % / 1.1404 % ||T1||/||T2|| : 8.4793 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 | | 0.983737 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024347 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048994 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025057 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9123 % Double Excitation Contribution (+/-): 0.1311 % / 0.9567 % ||T1||/||T2|| : 9.5359 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 | | 0.940192 | | 5 3 | 2 1 | 21 | | -0.273367 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021786 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.036221 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021286 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.026472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020859 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163635 4.452729 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163602 4.451849 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.057128550741496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6349 % Double Excitation Contribution (+/-): 0.2278 % / 1.1373 % ||T1||/||T2|| : 8.5004 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 | | 0.983595 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024273 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048958 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025081 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 ******************************************************************************* -------------------------- 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= 0.834230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1513856374 4.1194127421 2 0.1722387680 4.6868552909 3 0.7775128401 21.1572006215 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.069345376425616 @@ 8 2 -109.048492245822700 @@ 8 3 -108.443218173636609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5911 % Double Excitation Contribution : 2.4089 % ||T1||/||T2|| : 6.3650 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 | | -0.694870 | | 7 2 | 1 1 | 7 | | 0.694870 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008794 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008794 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.006215 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008832 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.006215 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008832 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011668 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008320 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011668 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008320 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013009 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021594 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.010802 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009367 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.018692 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016856 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006380 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009367 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014585 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014313 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013137 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013137 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014313 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013009 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.018692 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016856 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006380 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009367 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021594 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.010802 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009367 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014585 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006518 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006518 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006509 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014184 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023977 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009730 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008241 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008192 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023977 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008192 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006727 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007230 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007766 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006328 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009730 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011082 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011082 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006810 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006467 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025146 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.006467 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008341 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006810 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025146 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008341 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008151 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008275 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006509 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014184 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009730 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009730 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008241 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023977 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008192 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023977 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008192 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007230 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007766 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006727 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006328 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006810 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.006467 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006810 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011082 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006467 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011082 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025146 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025146 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008341 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008341 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008151 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008275 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013009 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.012954 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009367 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007061 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017645 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006901 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009367 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006432 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018821 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006301 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013615 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008214 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014585 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007213 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010482 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008968 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006234 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007833 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013009 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006901 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009367 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007061 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.012954 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009367 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013615 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008214 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014585 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007213 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010482 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008968 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007833 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018821 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006301 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017645 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006432 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.006208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0829 % Double Excitation Contribution : 3.9171 % ||T1||/||T2|| : 4.9527 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 | | 0.690259 | | 7 2 | 1 1 | 7 | | 0.690259 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.052750 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.067935 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.052750 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.067935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2818 % Double Excitation Contribution : 98.7182 % ||T1||/||T2|| : 0.1139 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 | | 0.041800 | | 6 3 | 2 1 | 16 | | -0.042249 | | 7 2 | 1 1 | 7 | | 0.041800 | | 7 2 | 2 1 | 8 | | -0.042250 | | 8 1 | 1 2 | 4 | | 0.071818 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.669742 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.669734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.022643 Printed all double excitations greater than 0.198714 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= 0.777513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155022 4.218375 2 0.175670 4.780228 3 0.783992 21.333498 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= 0.783992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154630 4.207697 2 0.175299 4.770136 3 0.783286 21.314284 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= 0.783286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154671 4.208809 2 0.175338 4.771193 3 0.783363 21.316386 Converged root to diff. -0.000077 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.437368219390862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5628 % Double Excitation Contribution : 2.4372 % ||T1||/||T2|| : 6.3270 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 | | -0.694689 | | 7 2 | 1 1 | 7 | | 0.694689 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008832 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008832 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.006341 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008917 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.006341 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008917 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011724 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008364 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011724 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008364 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013016 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022409 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011345 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009338 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019351 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017338 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006588 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009338 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014590 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014393 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013186 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013186 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014393 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013016 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019351 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017338 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006588 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009338 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022409 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011345 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009338 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014590 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006544 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006544 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006516 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014198 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023988 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009746 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008249 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008196 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023988 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008196 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006724 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007232 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007732 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006342 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009746 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011134 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011134 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006816 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006465 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025156 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.006465 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008346 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006816 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025156 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008346 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008160 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008284 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006516 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014198 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009746 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009746 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008249 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023988 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008196 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023988 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008196 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007232 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007732 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006724 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006342 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006816 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.006465 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006816 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011134 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006465 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011134 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025156 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025156 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008346 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008346 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008160 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008284 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013016 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.013446 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009338 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007058 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017655 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007452 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009338 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006421 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018862 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006290 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013263 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008073 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014590 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007197 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010463 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008966 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007841 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013016 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007452 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009338 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007058 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.013446 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009338 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013263 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008073 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014590 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007197 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010463 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008966 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007841 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018862 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006290 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017655 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.006245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0564 % Double Excitation Contribution : 3.9436 % ||T1||/||T2|| : 4.9353 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 | | 0.690087 | | 7 2 | 1 1 | 7 | | 0.690087 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.052489 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.067724 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.052489 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.067724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5053 % Double Excitation Contribution : 98.4947 % ||T1||/||T2|| : 0.1236 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 | | 0.039104 | | 6 3 | 2 1 | 16 | | -0.055602 | | 7 2 | 1 1 | 7 | | 0.039104 | | 7 2 | 2 1 | 8 | | -0.055604 | | 8 1 | 1 2 | 4 | | 0.072151 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.666123 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.666111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.024538 Printed all double excitations greater than 0.198489 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= 0.175338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177454 4.828768 2 0.197398 5.371474 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= 0.197398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176927 4.814423 2 0.196877 5.357301 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= 0.196877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176939 4.814750 2 0.196889 5.357625 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.023841894863395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3585 % Double Excitation Contribution : 2.6415 % ||T1||/||T2|| : 6.0710 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 | | -0.693356 | | 7 2 | 1 1 | 7 | | 0.693356 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009155 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009155 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007227 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009496 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007227 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009496 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012141 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008695 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012141 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008695 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013018 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027503 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014692 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006598 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009174 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023422 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020297 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007894 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009174 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014575 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014858 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013433 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013433 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014858 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013018 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023422 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020297 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007894 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009174 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027503 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014692 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006598 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009174 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014575 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006764 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006764 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006556 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014265 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023996 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009818 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008296 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008210 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023996 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008210 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006666 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007194 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007463 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009818 | | 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006570 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011431 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011431 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006846 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025157 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008370 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006846 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025157 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008370 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008208 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008338 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006556 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014265 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009818 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009818 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008296 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023996 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008210 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023996 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008210 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007194 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007463 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006666 | | 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006570 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006846 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006846 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011431 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011431 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025157 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025157 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008370 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008370 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008208 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008338 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013018 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007400 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016543 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009174 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007028 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017571 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011481 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010938 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009174 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018996 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010731 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007014 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014575 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007075 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010283 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008919 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007891 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013018 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011481 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010938 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009174 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007028 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007400 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016543 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009174 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010731 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007014 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014575 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007075 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010283 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008919 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007891 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018996 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.006501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8841 % Double Excitation Contribution : 4.1159 % ||T1||/||T2|| : 4.8266 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 | | 0.688882 | | 7 2 | 1 1 | 7 | | 0.688882 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.050178 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.065704 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.050178 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.065704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040575 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177416 4.827739 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177405 4.827445 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.043325654168910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3543 % Double Excitation Contribution : 2.6457 % ||T1||/||T2|| : 6.0661 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 | | -0.693328 | | 7 2 | 1 1 | 7 | | 0.693328 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009162 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009162 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007246 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009509 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007246 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009509 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012150 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008701 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012150 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008701 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013016 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027596 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014759 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006627 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009171 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023497 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020356 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007920 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009171 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014574 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014862 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013434 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013434 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014862 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013016 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023497 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020356 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007920 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009171 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027596 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014759 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006627 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009171 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014574 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006770 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006770 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006557 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014266 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023995 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009819 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008297 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008210 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023995 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008210 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006663 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007192 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007459 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009819 | | 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006578 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011435 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011435 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006847 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025155 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008370 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006847 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025155 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008370 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008210 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008337 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006557 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014266 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009819 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009819 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008297 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023995 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008210 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023995 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008210 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007192 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007459 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006663 | | 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006578 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006847 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006847 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011435 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011435 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025155 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025155 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008370 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008370 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008210 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008337 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013016 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007493 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016607 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009171 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007027 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017564 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011592 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011011 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009171 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018992 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010681 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006991 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014574 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007073 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010279 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008917 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007892 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013016 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011592 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011011 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009171 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007027 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007493 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016607 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009171 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010681 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006991 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014574 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007073 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010279 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008917 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007892 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018992 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.006506 ******************************************************************************* -------------------------- 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= 0.741671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1217929328 3.3141542889 2 0.1511586224 4.1132353500 3 0.6272162282 17.0674217696 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.098938080970782 @@ 8 2 -109.069572391413743 @@ 8 3 -108.593514785536385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3391 % Double Excitation Contribution (+/-): 0.1067 % / 0.5543 % ||T1||/||T2|| : 12.2596 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 | | 0.699029 | | 7 2 | 1 1 | 7 | | 0.699029 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004971 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004971 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004419 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005126 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004419 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005126 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006774 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004670 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006774 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004670 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005901 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005033 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013282 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007397 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003859 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007335 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007335 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003859 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006626 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013282 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004203 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007397 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005901 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005033 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003666 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003666 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003260 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007223 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012441 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003937 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004129 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004055 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004220 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004011 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004441 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003829 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004006 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003262 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003912 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003778 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004725 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003826 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004623 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005993 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005656 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005335 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.016087 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004311 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003997 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003508 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012623 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004197 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003282 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003307 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005476 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003417 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004054 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004185 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004164 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003992 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003260 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007223 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004011 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004725 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004055 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004441 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003829 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012441 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004220 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003912 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003778 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004006 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003262 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003937 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004129 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005993 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003826 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004623 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003508 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003282 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003307 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005656 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004054 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005335 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.016087 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003997 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004197 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005476 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003417 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012623 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004185 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004311 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004164 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003992 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005746 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006700 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004145 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004109 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003612 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005509 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003636 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003719 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004862 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009306 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005086 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003952 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007427 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003690 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004417 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005332 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004571 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.003997 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005746 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006700 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006626 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003636 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004203 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003719 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004862 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003612 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004145 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004109 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005086 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003952 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007427 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003690 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004417 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005332 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004571 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.003997 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009306 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.003252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8393 % Double Excitation Contribution (+/-): 0.1258 % / 1.0349 % ||T1||/||T2|| : 9.2278 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 | | 0.698769 | | 7 2 | 1 1 | 7 | | -0.698769 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027483 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.034460 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027483 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.034460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8259 % Double Excitation Contribution (+/-): 0.6561 % / 97.5180 % ||T1||/||T2|| : 0.1364 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 | | 0.045852 | | 8 1 | 1 2 | 4 | | -0.120297 | | 8 1 | 3 2 | 6 | | -0.027376 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.683213 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.683213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.027025 Printed all double excitations greater than 0.198166 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= 0.627216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125751 3.421851 2 0.155465 4.230408 3 0.632752 17.218060 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= 0.632752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125584 3.417310 2 0.155278 4.225332 3 0.632495 17.211063 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= 0.632495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125592 3.417522 2 0.155286 4.225560 3 0.632506 17.211377 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.588224518914515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3362 % Double Excitation Contribution (+/-): 0.1054 % / 0.5584 % ||T1||/||T2|| : 12.2334 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 | | 0.698882 | | 7 2 | 1 1 | 7 | | 0.698882 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005007 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005007 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004501 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005180 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004501 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005180 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006813 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004703 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006813 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004703 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006250 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005288 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013556 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007613 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003324 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003889 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007339 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007339 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003889 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006435 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013556 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004129 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007613 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003324 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006250 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005288 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003688 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003688 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003266 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007230 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012426 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003944 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004120 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004057 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004221 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004004 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004440 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003832 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004007 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003909 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003752 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004723 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003847 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004641 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006045 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005678 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005047 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.016027 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004304 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003846 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003513 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012606 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004198 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003278 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003308 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005472 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003423 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004052 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004186 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004172 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003995 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003266 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007230 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004004 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004723 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004057 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004440 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003832 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012426 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004221 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003909 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003752 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004007 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003944 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004120 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006045 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003847 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004641 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003513 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003278 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003308 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005678 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004052 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005047 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.016027 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003846 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004198 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005472 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003423 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012606 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004186 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004304 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004172 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003995 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005744 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006697 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003744 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004365 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003608 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005500 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004031 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003972 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004852 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009283 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004876 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003864 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007421 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003674 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004400 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005313 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004555 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004001 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005744 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006697 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006435 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004031 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004129 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003972 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004852 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003608 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003744 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004365 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004876 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003864 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007421 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003674 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004400 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005313 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004555 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004001 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009283 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8427 % Double Excitation Contribution (+/-): 0.1246 % / 1.0327 % ||T1||/||T2|| : 9.2416 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 | | 0.698659 | | 7 2 | 1 1 | 7 | | -0.698659 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027056 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.034181 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027056 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.034181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8681 % Double Excitation Contribution (+/-): 0.6525 % / 97.4794 % ||T1||/||T2|| : 0.1380 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 | | 0.046749 | | 8 1 | 1 2 | 4 | | -0.121564 | | 8 1 | 3 2 | 6 | | -0.027474 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682890 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.027336 Printed all double excitations greater than 0.198123 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= 0.155286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136221 3.706775 2 0.167161 4.548682 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= 0.167161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136035 3.701713 2 0.166946 4.542827 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= 0.166946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136039 3.701805 2 0.166950 4.542929 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.053781451429103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3306 % Double Excitation Contribution (+/-): 0.1019 % / 0.5675 % ||T1||/||T2|| : 12.1817 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 | | 0.698481 | | 7 2 | 1 1 | 7 | | 0.698481 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005124 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005124 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004703 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005303 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004703 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005303 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006917 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004785 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006917 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004785 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007070 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005877 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014177 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008098 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003534 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003950 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007323 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007323 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003950 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005899 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014177 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003932 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008098 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003534 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007070 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005877 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003756 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003756 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003279 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007238 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012367 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003955 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004081 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004060 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004218 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003975 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004433 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003837 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004005 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003891 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003675 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004710 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003897 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004687 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006165 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005724 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004261 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015832 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004274 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003420 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003527 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012538 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003312 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005451 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003438 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004044 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004184 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004180 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004003 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003279 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007238 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003975 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004710 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004060 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004433 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003837 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012367 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004218 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003891 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003675 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004005 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003955 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004081 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006165 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003897 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004687 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003527 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003312 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005724 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004044 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004261 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015832 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003420 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005451 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003438 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012538 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004184 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004274 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004180 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004003 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005729 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006677 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004971 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003593 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005437 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004980 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004568 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004832 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009172 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004272 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003602 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007392 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003624 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004336 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005244 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004513 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004007 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005729 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006677 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005899 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004980 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003932 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004568 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004832 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003593 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004971 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004272 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003602 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007392 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003624 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004336 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005244 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004513 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004007 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009172 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8580 % Double Excitation Contribution (+/-): 0.1211 % / 1.0210 % ||T1||/||T2|| : 9.3039 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 | | 0.698354 | | 7 2 | 1 1 | 7 | | -0.698354 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025723 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.033231 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025723 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.033231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021373 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136524 3.715008 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136517 3.714808 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.084214329836087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3303 % Double Excitation Contribution (+/-): 0.1018 % / 0.5679 % ||T1||/||T2|| : 12.1789 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 | | 0.698465 | | 7 2 | 1 1 | 7 | | 0.698465 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005130 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005130 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004712 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005313 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004712 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005313 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006923 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004792 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006923 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004792 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007101 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005908 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014199 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008123 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003544 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003950 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007319 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007319 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003950 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005879 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014199 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003928 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008123 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003544 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007101 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005908 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003760 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003760 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003280 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007239 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012366 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003954 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004079 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004061 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004218 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003973 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004433 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003837 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004004 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003889 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003673 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004711 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003900 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004693 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006173 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005722 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004231 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015822 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004271 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003406 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003528 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012536 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003312 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005450 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003439 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004044 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004184 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004181 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004003 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003280 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007239 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003973 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004711 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004061 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004433 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003837 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012366 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004218 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003889 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003673 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004004 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003954 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004079 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006173 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003900 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004693 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003528 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003312 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005722 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004044 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004231 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015822 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003406 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005450 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003439 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012536 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004184 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004271 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004181 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004003 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005728 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006676 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004998 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003594 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005429 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005016 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004594 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004832 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009161 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004250 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003592 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007390 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003623 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004332 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005240 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004511 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004007 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005728 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006676 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005879 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005016 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003928 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004594 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004832 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003594 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004998 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004250 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003592 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007390 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003623 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004332 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005240 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004511 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004007 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009161 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003273 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7184201250 Total MP2 energy: -109.2457002728 Total CC2 energy: -109.2770530383 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6311061 | 17.17327 | 138511.786 | 92.50 | | ^1Ag | 2 | 0.6794415 | 18.48854 | 149120.178 | 87.31 | | ^1Ag | 3 | 0.7516614 | 20.45375 | 164970.602 | 87.28 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6004102 | 16.33799 | 131774.799 | 97.18 | | ^3Ag | 2 | 0.6362446 | 17.31310 | 139639.540 | 96.63 | | ^3Ag | 3 | 0.7357386 | 20.02047 | 161475.962 | 96.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4624515 | 12.58395 | 101496.377 | 83.10 | | ^1B3u | 2 | 0.6600943 | 17.96208 | 144873.947 | 95.72 | | ^1B3u | 3 | 0.7462583 | 20.30672 | 163784.755 | 91.13 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3898427 | 10.60816 | 85560.592 | 96.41 | | ^3B3u | 2 | 0.6362602 | 17.31352 | 139642.975 | 98.72 | | ^3B3u | 3 | 0.7344746 | 19.98607 | 161198.530 | 96.14 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4624515 | 12.58395 | 101496.377 | 83.10 | | ^1B2u | 2 | 0.6600943 | 17.96208 | 144873.947 | 95.72 | | ^1B2u | 3 | 0.7462583 | 20.30672 | 163784.755 | 91.13 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3898427 | 10.60816 | 85560.592 | 96.41 | | ^3B2u | 2 | 0.6362602 | 17.31352 | 139642.975 | 98.72 | | ^3B2u | 3 | 0.7344746 | 19.98607 | 161198.530 | 96.14 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7516614 | 20.45375 | 164970.607 | 81.26 | | ^1B1g | 2 | 0.7590882 | 20.65584 | 166600.605 | 82.82 | | ^1B1g | 3 | 1.0028779 | 27.28970 | 220106.252 | 14.44 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7487095 | 20.37342 | 164322.741 | 95.58 | | ^3B1g | 2 | 0.7585023 | 20.63990 | 166472.003 | 94.54 | | ^3B1g | 3 | 1.0003229 | 27.22017 | 219545.496 | 36.58 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2716458 | 7.39186 | 59619.357 | 97.15 | | ^1B1u | 2 | 0.3832612 | 10.42907 | 84116.114 | 96.40 | | ^1B1u | 3 | 0.5665537 | 15.41671 | 124344.169 | 93.76 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1572313 | 4.27848 | 34508.284 | 99.37 | | ^3B1u | 2 | 0.2025572 | 5.51186 | 44456.158 | 99.33 | | ^3B1u | 3 | 0.4276534 | 11.63704 | 93859.077 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2380621 | 6.47800 | 52248.600 | 94.05 | | ^1B2g | 2 | 0.5054779 | 13.75475 | 110939.567 | 97.33 | | ^1B2g | 3 | 0.7494193 | 20.39274 | 164478.522 | 86.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2017558 | 5.49005 | 44280.278 | 98.38 | | ^3B2g | 2 | 0.4580775 | 12.46492 | 100536.399 | 99.28 | | ^3B2g | 3 | 0.7297833 | 19.85841 | 160168.918 | 96.94 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2380621 | 6.47800 | 52248.600 | 94.05 | | ^1B3g | 2 | 0.5054779 | 13.75475 | 110939.567 | 97.33 | | ^1B3g | 3 | 0.7494193 | 20.39274 | 164478.522 | 86.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2017558 | 5.49005 | 44280.278 | 98.38 | | ^3B3g | 2 | 0.4580775 | 12.46492 | 100536.399 | 99.28 | | ^3B3g | 3 | 0.7297833 | 19.85841 | 160168.918 | 96.94 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2437488 | 6.63274 | 53496.685 | 97.64 | | ^1Au | 2 | 0.2716459 | 7.39186 | 59619.380 | 97.15 | | ^1Au | 3 | 0.8850437 | 24.08326 | 194244.631 | 92.54 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2025565 | 5.51184 | 44456.011 | 99.33 | | ^3Au | 2 | 0.2407704 | 6.55170 | 52842.998 | 99.12 | | ^3Au | 3 | 0.8795310 | 23.93326 | 193034.737 | 98.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6459468995 2 ^1Ag -108.5976115099 3 ^1Ag -108.5253916609 1 ^3Ag -108.6766428702 2 ^3Ag -108.6408084742 3 ^3Ag -108.5413144124 1 ^1B3u -108.8146015130 2 ^1B3u -108.6169587587 3 ^1B3u -108.5307947782 1 ^3B3u -108.8872102925 2 ^3B3u -108.6407928248 3 ^3B3u -108.5425784866 1 ^1B2u -108.8146015130 2 ^1B2u -108.6169587587 3 ^1B2u -108.5307947782 1 ^3B2u -108.8872102925 2 ^3B2u -108.6407928248 3 ^3B2u -108.5425784866 1 ^1B1g -108.5253916407 2 ^1B1g -108.5179648226 3 ^1B1g -108.2741751539 1 ^3B1g -108.5283435320 2 ^3B1g -108.5185507761 3 ^3B1g -108.2767301474 1 ^1B1u -109.0054072570 2 ^1B1u -108.8937918194 3 ^1B1u -108.7104993116 1 ^3B1u -109.1198217278 2 ^3B1u -109.0744958768 3 ^3B1u -108.8493996126 1 ^1B2g -109.0389908991 2 ^1B2g -108.7715751720 3 ^1B2g -108.5276337429 1 ^3B2g -109.0752972439 2 ^3B2g -108.8189754962 3 ^3B2g -108.5472697423 1 ^1B3g -109.0389908991 2 ^1B3g -108.7715751720 3 ^1B3g -108.5276337429 1 ^3B3g -109.0752972439 2 ^3B3g -108.8189754962 3 ^3B3g -108.5472697423 1 ^1Au -109.0333042031 2 ^1Au -109.0054071532 3 ^1Au -108.3920093706 1 ^3Au -109.0744965485 2 ^3Au -109.0362826193 3 ^3Au -108.3975220519 Total SCF energy: -108.7184201250 Total RSTAR energy: -109.2770530383 Total CCSD energy: -109.1775345637 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3480974 | 9.47221 | 76398.546 | 1.02 | | ^1Ag | 2 | 0.4093485 | 11.13894 | 89841.612 | 0.03 | | ^1Ag | 3 | 0.4876035 | 13.26837 | 107016.597 | 3.67 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5397212 | 14.68656 | 118455.110 | 12.72 | | ^3Ag | 2 | 0.6076465 | 16.53490 | 133362.998 | 93.82 | | ^3Ag | 3 | 0.6143693 | 16.71784 | 134838.475 | 82.71 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4066915 | 11.06664 | 89258.458 | 43.60 | | ^1B3u | 2 | 0.5215474 | 14.19203 | 114466.426 | 38.47 | | ^1B3u | 3 | 0.5502703 | 14.97362 | 120770.366 | 21.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3745240 | 10.19132 | 82198.511 | 94.15 | | ^3B3u | 2 | 0.4118747 | 11.20768 | 90396.048 | 3.43 | | ^3B3u | 3 | 0.4740768 | 12.90029 | 104047.828 | 22.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4066915 | 11.06664 | 89258.458 | 43.60 | | ^1B2u | 2 | 0.5215474 | 14.19203 | 114466.426 | 38.47 | | ^1B2u | 3 | 0.5502703 | 14.97362 | 120770.366 | 21.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3745240 | 10.19132 | 82198.511 | 94.15 | | ^3B2u | 2 | 0.4118747 | 11.20768 | 90396.048 | 3.43 | | ^3B2u | 3 | 0.4740768 | 12.90029 | 104047.828 | 22.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4876034 | 13.26836 | 107016.579 | 1.94 | | ^1B1g | 2 | 0.4901790 | 13.33845 | 107581.852 | 3.54 | | ^1B1g | 3 | 0.5315298 | 14.46366 | 116657.312 | 5.42 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3463415 | 9.42443 | 76013.164 | 0.26 | | ^3B1g | 2 | 0.4058023 | 11.04244 | 89063.303 | 0.98 | | ^3B1g | 3 | 0.5088648 | 13.84692 | 111682.916 | 12.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2133396 | 5.80527 | 46822.633 | 95.50 | | ^1B1u | 2 | 0.3573734 | 9.72462 | 78434.395 | 95.78 | | ^1B1u | 3 | 0.5978008 | 16.26699 | 131202.100 | 93.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0790424 | 2.15085 | 17347.806 | 99.42 | | ^3B1u | 2 | 0.1408781 | 3.83349 | 30919.165 | 99.32 | | ^3B1u | 3 | 0.3977706 | 10.82389 | 87300.547 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2124961 | 5.78231 | 46637.500 | 94.44 | | ^1B2g | 2 | 0.4489305 | 12.21602 | 98528.858 | 95.79 | | ^1B2g | 3 | 0.6434814 | 17.51002 | 141227.834 | 51.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1686833 | 4.59011 | 37021.708 | 98.76 | | ^3B2g | 2 | 0.3999962 | 10.88445 | 87789.010 | 99.06 | | ^3B2g | 3 | 0.6458988 | 17.57580 | 141758.393 | 72.08 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2124961 | 5.78231 | 46637.500 | 94.44 | | ^1B3g | 2 | 0.4489305 | 12.21602 | 98528.858 | 95.79 | | ^1B3g | 3 | 0.6434814 | 17.51002 | 141227.834 | 51.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1686833 | 4.59011 | 37021.708 | 98.76 | | ^3B3g | 2 | 0.3999962 | 10.88445 | 87789.010 | 99.06 | | ^3B3g | 3 | 0.6458988 | 17.57580 | 141758.393 | 72.08 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1913234 | 5.20618 | 41990.641 | 96.93 | | ^1Au | 2 | 0.2133397 | 5.80527 | 46822.645 | 95.50 | | ^1Au | 3 | 0.8342301 | 22.70056 | 183092.340 | 81.36 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1408778 | 3.83348 | 30919.106 | 99.32 | | ^3Au | 2 | 0.1786302 | 4.86077 | 39204.796 | 98.91 | | ^3Au | 3 | 0.7416705 | 20.18188 | 162777.868 | 3.30 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8294371735 2 ^1Ag -108.7681860542 3 ^1Ag -108.6899310643 1 ^3Ag -108.6378133661 2 ^3Ag -108.5698880293 3 ^3Ag -108.5631652604 1 ^1B3u -108.7708430999 2 ^1B3u -108.6559871446 3 ^1B3u -108.6272642807 1 ^3B3u -108.8030105859 2 ^3B3u -108.7656598583 3 ^3B3u -108.7034577711 1 ^1B2u -108.7708430999 2 ^1B2u -108.6559871446 3 ^1B2u -108.6272642807 1 ^3B2u -108.8030105859 2 ^3B2u -108.7656598583 3 ^3B2u -108.7034577711 1 ^1B1g -108.6899311467 2 ^1B1g -108.6873555726 3 ^1B1g -108.6460047335 1 ^3B1g -108.8311931016 2 ^3B1g -108.7717322924 3 ^3B1g -108.6686697510 1 ^1B1u -108.9641949494 2 ^1B1u -108.8201611623 3 ^1B1u -108.5797338066 1 ^3B1u -109.0984921410 2 ^3B1u -109.0366564829 3 ^3B1u -108.7797639994 1 ^1B2g -108.9650384743 2 ^1B2g -108.7286040510 3 ^1B2g -108.5340531990 1 ^3B2g -109.0088512483 2 ^3B2g -108.7775383978 3 ^3B2g -108.5316357960 1 ^1B3g -108.9650384743 2 ^1B3g -108.7286040510 3 ^1B3g -108.5340531990 1 ^3B3g -109.0088512483 2 ^3B3g -108.7775383978 3 ^3B3g -108.5316357960 1 ^1Au -108.9862111241 2 ^1Au -108.9641948954 3 ^1Au -108.3433044741 1 ^3Au -109.0366567502 2 ^3Au -108.9989043689 3 ^3Au -108.4358640202 Total SCF energy: -108.7184201250 Total RSTAR energy: -109.1775345637 Total CC3 energy: -109.2207310138 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2784577 | 7.57722 | 61114.398 | 0.73 | | ^1Ag | 2 | 0.3466729 | 9.43345 | 76085.899 | 0.02 | | ^1Ag | 3 | 0.4066597 | 11.06577 | 89251.486 | 0.21 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4489763 | 12.21727 | 98538.903 | 3.15 | | ^3Ag | 2 | 0.5366060 | 14.60179 | 117771.397 | 24.82 | | ^3Ag | 3 | 0.5939525 | 16.16227 | 130357.514 | 97.13 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3385417 | 9.21219 | 74301.308 | 17.15 | | ^1B3u | 2 | 0.4436510 | 12.07236 | 97370.136 | 6.17 | | ^1B3u | 3 | 0.4913369 | 13.36996 | 107835.993 | 65.79 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3208668 | 8.73123 | 70422.123 | 6.14 | | ^3B3u | 2 | 0.3420110 | 9.30659 | 75062.739 | 58.21 | | ^3B3u | 3 | 0.4008901 | 10.90878 | 87985.217 | 79.65 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3385417 | 9.21219 | 74301.308 | 17.15 | | ^1B2u | 2 | 0.4436510 | 12.07236 | 97370.136 | 6.17 | | ^1B2u | 3 | 0.4913369 | 13.36996 | 107835.993 | 65.79 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3208668 | 8.73123 | 70422.123 | 6.14 | | ^3B2u | 2 | 0.3420110 | 9.30659 | 75062.739 | 58.21 | | ^3B2u | 3 | 0.4008901 | 10.90878 | 87985.217 | 79.65 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3466729 | 9.43345 | 76085.903 | 0.02 | | ^1B1g | 2 | 0.4066555 | 11.06566 | 89250.557 | 0.11 | | ^1B1g | 3 | 0.4207425 | 11.44899 | 92342.308 | 2.11 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2806574 | 7.63708 | 61597.169 | 0.22 | | ^3B1g | 2 | 0.3322985 | 9.04230 | 72931.080 | 0.67 | | ^3B1g | 3 | 0.4273973 | 11.63007 | 93802.873 | 2.78 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1968907 | 5.35767 | 43212.504 | 95.88 | | ^1B1u | 2 | 0.2951424 | 8.03123 | 64776.263 | 96.31 | | ^1B1u | 3 | 0.5385211 | 14.65391 | 118191.730 | 92.04 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0841272 | 2.28922 | 18463.792 | 99.36 | | ^3B1u | 2 | 0.1365217 | 3.71494 | 29963.046 | 99.33 | | ^3B1u | 3 | 0.3910280 | 10.64041 | 85820.722 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2047918 | 5.57267 | 44946.600 | 93.78 | | ^1B2g | 2 | 0.4305364 | 11.71549 | 94491.826 | 94.93 | | ^1B2g | 3 | 0.5768457 | 15.69677 | 126602.991 | 34.62 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1636025 | 4.45185 | 35906.590 | 98.63 | | ^3B2g | 2 | 0.3876338 | 10.54805 | 85075.787 | 98.91 | | ^3B2g | 3 | 0.5603606 | 15.24819 | 122984.925 | 17.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2047918 | 5.57267 | 44946.600 | 93.78 | | ^1B3g | 2 | 0.4305364 | 11.71549 | 94491.826 | 94.93 | | ^1B3g | 3 | 0.5768457 | 15.69677 | 126602.991 | 34.62 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1636025 | 4.45185 | 35906.590 | 98.63 | | ^3B3g | 2 | 0.3876338 | 10.54805 | 85075.787 | 98.91 | | ^3B3g | 3 | 0.5603606 | 15.24819 | 122984.925 | 17.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1774054 | 4.82745 | 38935.976 | 97.35 | | ^1Au | 2 | 0.1968891 | 5.35763 | 43212.166 | 95.88 | | ^1Au | 3 | 0.7833628 | 21.31639 | 171928.259 | 1.51 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1365167 | 3.71481 | 29961.949 | 99.33 | | ^3Au | 2 | 0.1669496 | 4.54293 | 36641.193 | 98.86 | | ^3Au | 3 | 0.6325065 | 17.21138 | 138819.129 | 1.87 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9422733240 2 ^1Ag -108.8740581464 3 ^1Ag -108.8140713197 1 ^3Ag -108.7717547304 2 ^3Ag -108.6841250412 3 ^3Ag -108.6267784730 1 ^1B3u -108.8821893406 2 ^1B3u -108.7770800277 3 ^1B3u -108.7293940733 1 ^3B3u -108.8998642112 2 ^3B3u -108.8787200087 3 ^3B3u -108.8198408659 1 ^1B2u -108.8821893406 2 ^1B2u -108.7770800277 3 ^1B2u -108.7293940733 1 ^3B2u -108.8998642112 2 ^3B2u -108.8787200087 3 ^3B2u -108.8198408659 1 ^1B1g -108.8740581292 2 ^1B1g -108.8140755527 3 ^1B1g -108.7999884980 1 ^3B1g -108.9400736603 2 ^3B1g -108.8884325593 3 ^3B1g -108.7933336750 1 ^1B1u -109.0238403584 2 ^1B1u -108.9255886415 3 ^1B1u -108.6822098649 1 ^3B1u -109.1366037864 2 ^3B1u -109.0842093280 3 ^3B1u -108.8297030299 1 ^1B2g -109.0159392333 2 ^1B2g -108.7901945738 3 ^1B2g -108.6438853385 1 ^3B2g -109.0571285507 2 ^3B2g -108.8330972022 3 ^3B2g -108.6603704615 1 ^1B3g -109.0159392333 2 ^1B3g -108.7901945738 3 ^1B3g -108.6438853385 1 ^3B3g -109.0571285507 2 ^3B3g -108.8330972022 3 ^3B3g -108.6603704615 1 ^1Au -109.0433256542 2 ^1Au -109.0238418949 3 ^1Au -108.4373682194 1 ^3Au -109.0842143298 2 ^3Au -109.0537814514 3 ^3Au -108.5882245189 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9246.389 2217.728 Date and time (Linux) : Wed Oct 9 10:09:00 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 34 minutes 7 seconds Total wall time used in DALTON: 36 minutes 58 seconds Date and time (Linux) : Wed Oct 9 10:09:00 2019 Host name : nazare086.cluster