************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:31:21 2019 Host name : nazare024.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.60000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.823307 0.000000 1.000000 0.000000 IC 2.823307 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179002.48 MHz ( 5.970880 cm-1) @ Nuclear repulsion energy : 40.833333333333 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.36 seconds Total CPU time used in HERMIT: 0.38 seconds Total wall time used in HERMIT: 0.10 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 -16.032202 -1.436951 -0.278945 Huckel EHT eigenvalues for symmetry : 2 -0.759266 Huckel EHT eigenvalues for symmetry : 3 -0.759266 Huckel EHT eigenvalues for symmetry : 5 -15.709342 -0.763973 -0.056188 Huckel EHT eigenvalues for symmetry : 6 -0.258134 Huckel EHT eigenvalues for symmetry : 7 -0.258134 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:31:21 2019 Host name : nazare024.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -105.829244089 5.85D+00 -1.06D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.943383 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.835231531 1.79D+00 -1.01D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.891341 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.924461383 2.38D-01 -8.92D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.913570 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.929257292 5.98D-02 -4.80D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914144 @ MULPOP N _1 -0.00; N _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.929613100 5.66D-03 -3.56D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914247 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -106.929616248 8.96D-04 -3.15D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914270 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -106.929616312 8.16D-05 -6.36D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914265 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -106.929616312 6.21D-06 -6.02D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914266 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -106.929616312 7.07D-07 -3.61D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -106.929616312284 7.07D-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 -15.69422701 -1.61093033 -0.65581446 0.43464694 0.50885620 1.07210168 1.51174972 1.98871702 3.52061771 4.02640901 4.50212750 5.05267486 6.08906563 8.33523600 11.92367293 14.38024301 2 B3u -0.95308987 0.43280696 1.62122296 2.21357086 3.84611371 4.46445552 5.22897259 6.89488740 3 B2u -0.95308987 0.43280696 1.62122296 2.21357086 3.84611371 4.46445552 5.22897259 6.89488740 4 B1g 1.07210168 4.02640901 5.05267486 5 B1u -15.51077169 -0.59393233 0.42701569 0.84647673 1.66842453 1.70777705 2.10496917 3.90094449 4.59626958 4.72716060 5.90615706 6.86831087 7.10019346 12.14866657 12.94814494 55.45893817 6 B2g 0.39083499 0.92781041 2.02860482 3.87807281 4.95011198 5.06589351 7.03420530 10.66948737 7 B3g 0.39083499 0.92781041 2.02860482 3.87807281 4.95011198 5.06589351 7.03420530 10.66948737 8 Au 1.66842453 4.59626958 7.10019346 E(LUMO) : 0.39083499 au (symmetry 7) - E(HOMO) : -0.59393233 au (symmetry 5) ------------------------------------------ gap : 0.98476732 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.154 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -106.929616312284 @ Nuclear repulsion: 40.833333333333 @ Electronic energy: -147.762949645618 @ Final gradient norm: 0.000000706780 Date and time (Linux) : Wed Oct 9 08:31:21 2019 Host name : nazare024.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 0.7054 -0.0576 0.0113 -0.1110 -0.0588 0.0000 -0.0481 2 N :s 0.0342 0.8071 0.0393 -0.1634 -0.3223 0.0000 -0.6246 3 N :s -0.0079 -0.0974 0.0603 0.4661 -0.5215 -0.0000 1.5989 4 N :s -0.0141 -0.2246 0.2686 -1.8818 0.6129 -0.0000 -1.1755 5 N :pz -0.0347 -0.6929 0.9478 0.2864 0.1850 0.0000 0.4484 6 N :pz 0.0338 0.4074 -0.3605 -0.0191 0.0561 -0.0000 0.0180 7 N :pz 0.0114 0.2274 -0.1764 -0.2302 -2.2873 -0.0000 1.7669 8 N :dxx -0.0036 -0.0102 0.0145 0.0661 -0.0272 0.0032 0.1335 9 N :dyy -0.0036 -0.0102 0.0145 0.0661 -0.0272 -0.0032 0.1335 10 N :dzz 0.0030 0.0190 -0.0167 0.0610 -0.0025 -0.0000 -0.0266 11 N :dxx -0.0007 -0.0157 0.0059 0.3497 -0.2516 0.2684 0.8190 12 N :dyy -0.0007 -0.0157 0.0059 0.3497 -0.2516 -0.2684 0.8190 13 N :dzz -0.0040 -0.0546 0.0350 0.5163 0.0756 0.0000 -0.4734 14 N :fxxz -0.0007 -0.0154 0.0112 -0.0109 -0.0147 -0.0008 0.0055 15 N :fyyz -0.0007 -0.0154 0.0112 -0.0109 -0.0147 0.0008 0.0055 16 N :fzzz -0.0025 -0.0193 0.0175 -0.0176 -0.0598 0.0000 0.1403 Orbital 8 9 10 11 12 13 1 N :s -0.5975 0.0221 -0.0000 0.0499 0.0000 1.5334 2 N :s -2.6532 -0.3040 -0.0000 0.2600 0.0000 4.7318 3 N :s -0.0157 -2.3485 0.0000 -1.6853 0.0000 -2.1992 4 N :s -0.3239 0.8913 0.0000 -0.0735 -0.0000 -0.5093 5 N :pz -1.2479 1.7887 -0.0000 -0.6060 -0.0000 1.2313 6 N :pz 1.1332 -4.2987 0.0000 1.3112 0.0000 -5.6727 7 N :pz -0.3566 -1.7710 0.0000 -0.4915 -0.0000 -0.3499 8 N :dxx 0.0598 -0.1332 0.2510 0.0753 -0.3101 -0.3118 9 N :dyy 0.0598 -0.1332 -0.2510 0.0753 0.3101 -0.3118 10 N :dzz 0.1900 -0.1190 0.0000 0.1488 0.0000 -0.7116 11 N :dxx 0.3915 -0.6801 -0.1587 -0.1741 0.0896 -0.8079 12 N :dyy 0.3915 -0.6801 0.1587 -0.1741 -0.0896 -0.8079 13 N :dzz 1.1123 1.3553 -0.0000 0.4638 -0.0000 -0.0578 14 N :fxxz -0.1059 0.0658 -0.1726 0.0251 -0.3017 0.6647 15 N :fyyz -0.1059 0.0658 0.1726 0.0251 0.3017 0.6647 16 N :fzzz -0.2080 -0.0568 -0.0000 -0.5547 -0.0000 0.6041 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.8073 -0.1002 -0.2973 -2.3255 -0.0000 -0.1188 -0.2688 2 N :px -0.1398 -0.8021 1.2318 3.8788 0.0000 1.3350 3.6898 3 N :px -0.1940 0.7779 -0.2012 0.2406 -0.0000 -0.1616 -0.3095 4 N :dxz -0.0446 0.0296 -0.0118 0.0841 -0.0000 -0.6685 0.1545 5 N :dxz -0.0257 -0.0168 1.0424 -0.2216 0.0000 0.7953 -0.2210 6 N :fxxx -0.0004 0.0610 -0.0402 -0.2791 -0.1197 -0.0768 -0.6037 7 N :fxyy -0.0004 0.0610 -0.0402 -0.2791 0.3590 -0.0768 -0.6037 8 N :fxzz 0.0057 0.0782 -0.1366 -0.3990 -0.0000 -0.4800 -0.5281 Orbital 8 1 N :px 2.8658 2 N :px -2.4832 3 N :px -0.8619 4 N :dxz 0.2119 5 N :dxz 0.6721 6 N :fxxx 0.3447 7 N :fxyy 0.3447 8 N :fxzz -0.6501 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.8073 -0.1002 -0.2973 -2.3255 -0.0000 -0.1188 -0.2688 2 N :py -0.1398 -0.8021 1.2318 3.8788 0.0000 1.3350 3.6898 3 N :py -0.1940 0.7779 -0.2012 0.2406 -0.0000 -0.1616 -0.3095 4 N :dyz -0.0446 0.0296 -0.0118 0.0841 0.0000 -0.6685 0.1545 5 N :dyz -0.0257 -0.0168 1.0424 -0.2216 -0.0000 0.7953 -0.2210 6 N :fxxy -0.0004 0.0610 -0.0402 -0.2791 0.3590 -0.0768 -0.6037 7 N :fyyy -0.0004 0.0610 -0.0402 -0.2791 -0.1197 -0.0768 -0.6037 8 N :fyzz 0.0057 0.0782 -0.1366 -0.3990 -0.0000 -0.4800 -0.5281 Orbital 8 1 N :py 2.8658 2 N :py -2.4832 3 N :py -0.8619 4 N :dyz 0.2119 5 N :dyz 0.6721 6 N :fxxy 0.3447 7 N :fyyy 0.3447 8 N :fyzz -0.6501 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0065 -0.5019 0.6203 2 N :dxy 0.5367 0.3174 -0.1791 3 N :fxyz -0.0017 0.3451 0.6034 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7072 -0.0001 0.0095 0.1104 0.0000 -0.0252 0.2500 2 N :s -0.0103 0.5554 0.2857 0.1999 0.0000 -0.4323 1.4288 3 N :s 0.0130 -0.0124 -0.0819 -1.0487 0.0000 -0.0559 -2.4788 4 N :s -0.0030 -0.1522 28.7136 56.7562 0.0000 19.6216 41.1664 5 N :pz -0.0214 0.4050 0.1201 -0.2094 -0.0000 -0.2664 0.4537 6 N :pz 0.0180 -0.0269 0.0666 -1.1385 -0.0000 1.1935 0.5064 7 N :pz 0.0079 0.0633 -7.8397 -12.7539 -0.0000 -4.8530 -8.7504 8 N :dxx -0.0004 0.0015 0.0086 -0.0990 -0.0130 0.0292 -0.1923 9 N :dyy -0.0004 0.0015 0.0086 -0.0990 0.0130 0.0292 -0.1923 10 N :dzz 0.0019 0.0007 -0.0299 -0.1140 -0.0000 -0.0712 -0.3116 11 N :dxx 0.0008 0.0090 -0.1961 -1.1664 -0.7554 -0.4924 -2.2913 12 N :dyy 0.0008 0.0090 -0.1961 -1.1664 0.7554 -0.4924 -2.2913 13 N :dzz 0.0009 0.0029 0.0020 -0.8580 0.0000 0.4804 -1.7178 14 N :fxxz -0.0010 0.0022 -0.0309 -0.0228 0.0911 -0.1282 -0.1504 15 N :fyyz -0.0010 0.0022 -0.0309 -0.0228 -0.0911 -0.1282 -0.1504 16 N :fzzz -0.0011 0.0015 -0.0378 -0.0097 0.0000 -0.1405 -0.0850 Orbital 8 9 10 11 12 1 N :s -0.1459 -0.0000 0.3161 -0.1179 0.1334 2 N :s -0.8523 -0.0000 0.4747 -0.0618 0.0645 3 N :s 2.8367 -0.0000 -5.7510 -2.1247 -5.6647 4 N :s -23.0735 -0.0000 17.0234 -8.9360 20.3993 5 N :pz 1.7956 0.0000 -0.7968 -0.1302 0.8261 6 N :pz -6.1015 0.0000 5.5736 3.6601 10.8919 7 N :pz 4.4973 0.0000 -2.7472 2.1037 -4.4719 8 N :dxx -0.1008 -0.1084 -0.4091 0.2028 -0.1230 9 N :dyy -0.1008 0.1084 -0.4091 0.2028 -0.1230 10 N :dzz 0.8606 0.0000 -0.7287 -0.2720 -1.2383 11 N :dxx 1.7670 0.6223 -2.0006 0.1704 -2.3532 12 N :dyy 1.7670 -0.6223 -2.0006 0.1704 -2.3532 13 N :dzz 1.1705 -0.0000 -2.5655 -0.6776 -2.3909 14 N :fxxz 0.6628 -0.5150 -0.4906 -1.1147 -1.5238 15 N :fyyz 0.6628 0.5150 -0.4906 -1.1147 -1.5238 16 N :fzzz 0.5453 -0.0000 -0.1138 -0.0638 -1.2124 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.3521 -0.5645 -0.6331 -2.8363 -0.0000 0.8722 -1.4306 2 N :px 0.4412 1.0365 -6.6174 12.0204 0.0000 2.9914 16.6068 3 N :px 2.0543 2.5338 -1.8967 1.6281 0.0000 0.7106 0.5812 4 N :dxz -0.0009 -0.0821 0.2651 -0.7642 0.0000 0.0000 -1.5343 5 N :dxz -0.3633 -1.1857 3.8047 -3.7698 -0.0000 -1.9379 -4.0381 6 N :fxxx 0.0034 0.0015 0.1066 -0.3461 -0.1956 -0.1156 -1.1424 7 N :fxyy 0.0034 0.0015 0.1066 -0.3461 0.5867 -0.1156 -1.1424 8 N :fxzz 0.0285 0.0813 -0.1433 0.1186 0.0000 0.6245 -0.2967 Orbital 8 1 N :px 5.9347 2 N :px -9.7906 3 N :px -1.2407 4 N :dxz -1.6738 5 N :dxz 0.5743 6 N :fxxx 0.8202 7 N :fxyy 0.8202 8 N :fxzz 1.2783 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.3521 -0.5645 -0.6331 -2.8363 -0.0000 0.8722 -1.4306 2 N :py 0.4412 1.0365 -6.6174 12.0204 -0.0000 2.9914 16.6068 3 N :py 2.0543 2.5338 -1.8967 1.6281 -0.0000 0.7106 0.5812 4 N :dyz -0.0009 -0.0821 0.2651 -0.7642 0.0000 0.0000 -1.5343 5 N :dyz -0.3633 -1.1857 3.8047 -3.7698 0.0000 -1.9379 -4.0381 6 N :fxxy 0.0034 0.0015 0.1066 -0.3461 0.5867 -0.1156 -1.1424 7 N :fyyy 0.0034 0.0015 0.1066 -0.3461 -0.1956 -0.1156 -1.1424 8 N :fyzz 0.0285 0.0813 -0.1433 0.1186 -0.0000 0.6245 -0.2967 Orbital 8 1 N :py 5.9347 2 N :py -9.7906 3 N :py -1.2407 4 N :dyz -1.6738 5 N :dyz 0.5743 6 N :fxxy 0.8202 7 N :fyyy 0.8202 8 N :fyzz 1.2783 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0259 0.2168 1.3139 2 N :dxy 1.5109 -1.2447 0.6328 3 N :fxyz -0.1822 1.0300 -1.3743 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:31:21 2019 Host name : nazare024.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -107.2711146564517435 Iter. 1: Coupled cluster CC2 energy : -107.2711075876431579 Iter. 2: Coupled cluster CC2 energy : -107.2721688347049991 Iter. 3: Coupled cluster CC2 energy : -107.2722259351351255 Iter. 4: Coupled cluster CC2 energy : -107.2722053766480030 Iter. 5: Coupled cluster CC2 energy : -107.2722055765519684 Iter. 6: Coupled cluster CC2 energy : -107.2722063463224629 Iter. 7: Coupled cluster CC2 energy : -107.2722063345465102 Iter. 8: Coupled cluster CC2 energy : -107.2722063223322237 Iter. 9: Coupled cluster CC2 energy : -107.2722063228085005 CC2 energy converged to within 0.10D-07 is -107.272206322809 Final 2-norm of the CC vector function: 8.97655965D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9296163123 Total MP2 energy: -107.2711146565 Total CC2 energy: -107.2722063228 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7143352094 19.4380498387 2 0.7398512492 20.1323766009 3 0.8149840411 22.1768438687 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.557871113372570 @@ 1 2 -106.532355073584426 @@ 1 3 -106.457222281659341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7980 % Double Excitation Contribution : 3.2020 % ||T1||/||T2|| : 5.4982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.391070 | | 1 1 | 2 3 | 28 | | 0.245432 | | 5 5 | 1 2 | 68 | | 0.862684 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.051343 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.037546 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.041673 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.037546 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.041673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8103 % Double Excitation Contribution : 3.1897 % ||T1||/||T2|| : 5.5091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.886825 | | 5 5 | 1 2 | 68 | | 0.394042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.053744 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.063303 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.035964 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.035964 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.039552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0131 % Double Excitation Contribution : 3.9869 % ||T1||/||T2|| : 4.9074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.936168 | | 5 5 | 1 2 | 68 | | -0.210573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.074257 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.050664 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.046831 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.043469 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.045616 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.043469 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.045616 | | 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.039993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195973 Printed all double excitations greater than 0.039934 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6278657143 17.0850951846 2 0.7071476114 19.2424653464 3 0.7986415939 21.7321432579 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.644340608489216 @@ 1 2 -106.565058711430453 @@ 1 3 -106.473564728899646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5010 % Double Excitation Contribution (+/-): 0.1662 % / 0.3328 % ||T1||/||T2|| : 14.1209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.645919 | | 5 5 | 1 2 | 68 | | 0.715176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.002855 | | 1 1 1 1 | 4 1 2 2 | 17 14 | (-) 150 | 0.003883 | | 1 1 1 1 | 1 1 3 2 | 27 14 | (-) 365 | -0.004566 | | 1 1 1 1 | 2 1 3 2 | 28 14 | (-) 392 | -0.003799 | | 1 1 1 1 | 4 1 3 2 | 30 14 | (-) 449 | -0.003770 | | 1 1 1 1 | 5 1 3 2 | 31 14 | (+) 479 | 0.003881 | | 1 1 1 1 | 6 1 3 2 | 32 14 | (-) 510 | -0.003218 | | 1 1 1 1 | 1 2 3 2 | 27 15 | (-) 366 | 0.003442 | | 1 1 1 1 | 1 4 3 2 | 27 17 | (-) 368 | 0.005032 | | 1 1 1 1 | 5 1 3 3 | 31 27 | (-) 492 | -0.009442 | | 1 1 1 1 | 5 2 3 3 | 31 28 | (-) 493 | -0.003706 | | 2 1 2 1 | 1 1 1 2 | 40 14 | (+) 794 | 0.003869 | | 2 1 2 1 | 1 1 1 2 | 40 14 | (-) 794 | 0.004761 | | 2 1 2 1 | 3 1 1 2 | 42 14 | (-) 875 | 0.003781 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.011511 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.010334 | | 2 1 2 1 | 3 1 1 3 | 42 27 | (+) 888 | -0.005753 | | 2 1 2 1 | 3 1 1 3 | 42 27 | (-) 888 | -0.005933 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.005339 | | 2 1 2 1 | 1 3 1 3 | 40 29 | (+) 809 | -0.003152 | | 3 1 3 1 | 1 1 1 2 | 47 14 | (+) 1095 | 0.003869 | | 3 1 3 1 | 1 1 1 2 | 47 14 | (-) 1095 | 0.004761 | | 3 1 3 1 | 3 1 1 2 | 49 14 | (-) 1190 | 0.003781 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.011511 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.010334 | | 3 1 3 1 | 3 1 1 3 | 49 27 | (+) 1203 | -0.005753 | | 3 1 3 1 | 3 1 1 3 | 49 27 | (-) 1203 | -0.005933 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.005339 | | 3 1 3 1 | 1 3 1 3 | 47 29 | (+) 1110 | 0.003152 | | 5 1 5 1 | 1 1 2 2 | 68 14 | (+) 2292 | -0.003592 | | 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | -0.004373 | | 5 1 5 1 | 4 1 2 2 | 71 14 | (+) 2499 | 0.003389 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.012005 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.005655 | | 5 1 5 1 | 2 1 2 3 | 69 27 | (+) 2373 | -0.004026 | | 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.009183 | | 5 1 5 1 | 5 1 2 3 | 72 27 | (-) 2583 | 0.007960 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | 0.009092 | | 5 1 5 1 | 2 2 2 3 | 69 28 | (-) 2374 | -0.003303 | | 5 1 5 1 | 1 4 2 3 | 68 30 | (+) 2308 | 0.004876 | | 5 1 5 1 | 1 5 2 3 | 68 31 | (-) 2309 | 0.008802 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | -0.010361 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (-) 2318 | 0.008650 | | 5 2 5 2 | 1 3 2 1 | 68 42 | (+) 2320 | -0.003498 | | 5 2 5 2 | 1 3 2 1 | 68 42 | (-) 2320 | 0.003718 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | -0.010361 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (-) 2325 | 0.008650 | | 5 3 5 3 | 1 3 2 1 | 68 49 | (+) 2327 | -0.003498 | | 5 3 5 3 | 1 3 2 1 | 68 49 | (-) 2327 | 0.003718 | | 5 5 5 5 | 2 1 2 2 | 69 68 | (-) 2414 | -0.010337 | | 5 5 5 5 | 4 1 2 2 | 71 68 | (-) 2553 | -0.003067 | | 5 5 5 5 | 5 1 2 2 | 72 68 | (-) 2624 | 0.007486 | | 1 2 2 1 | 3 1 1 3 | 24 15 | (-) 3612 | 0.003373 | | 4 2 3 1 | 1 1 1 3 | 35 15 | (+) 3931 | 0.003152 | | 4 2 3 1 | 1 1 1 3 | 35 15 | (-) 3931 | 0.003373 | | 6 2 5 1 | 1 1 2 3 | 46 15 | (+) 4371 | 0.004905 | | 6 2 5 1 | 1 1 2 3 | 46 15 | (-) 4371 | 0.004727 | | 6 2 5 1 | 2 1 2 3 | 47 15 | (-) 4417 | -0.004437 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.003732 | | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.005509 | | 6 1 5 2 | 2 1 2 1 | 47 22 | (+) 4424 | 0.005301 | | 6 1 5 2 | 2 1 2 1 | 47 22 | (-) 4424 | -0.004384 | | 6 1 5 2 | 3 1 2 1 | 48 22 | (+) 4471 | 0.002976 | | 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | 0.002880 | | 6 6 5 5 | 2 1 2 2 | 47 46 | (-) 4448 | -0.003907 | | 4 3 2 1 | 1 1 1 3 | 22 15 | (+) 4998 | 0.003152 | | 4 3 2 1 | 1 1 1 3 | 22 15 | (-) 4998 | 0.003373 | | 1 3 3 1 | 3 1 1 3 | 27 15 | (-) 5118 | -0.003373 | | 7 3 5 1 | 1 1 2 3 | 46 15 | (+) 5802 | 0.004905 | | 7 3 5 1 | 1 1 2 3 | 46 15 | (-) 5802 | 0.004727 | | 7 3 5 1 | 2 1 2 3 | 47 15 | (-) 5848 | -0.004437 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.003732 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.005509 | | 7 1 5 3 | 2 1 2 1 | 47 25 | (+) 5858 | 0.005301 | | 7 1 5 3 | 2 1 2 1 | 47 25 | (-) 5858 | -0.004384 | | 7 1 5 3 | 3 1 2 1 | 48 25 | (+) 5905 | 0.002976 | | 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | 0.002880 | | 7 7 5 5 | 2 1 2 2 | 47 46 | (-) 5879 | -0.003907 | | 5 5 1 1 | 6 1 3 2 | 34 15 | (+) 7194 | 0.003055 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 7082 | -0.006347 | | 5 5 1 1 | 5 1 3 3 | 33 29 | (-) 7175 | 0.005593 | | 5 5 1 1 | 6 1 3 3 | 34 29 | (-) 7208 | 0.004415 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.003701 | | 6 5 2 1 | 2 1 1 2 | 44 15 | (-) 7579 | -0.004770 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.004130 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.008105 | | 6 5 2 1 | 2 1 1 3 | 44 29 | (+) 7593 | -0.006788 | | 6 5 2 1 | 2 1 1 3 | 44 29 | (-) 7593 | -0.010257 | | 6 5 2 1 | 3 1 1 3 | 45 29 | (+) 7637 | -0.003653 | | 6 5 2 1 | 3 1 1 3 | 45 29 | (-) 7637 | -0.003631 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.003701 | | 7 5 3 1 | 2 1 1 2 | 52 15 | (-) 7959 | -0.004770 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.004130 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.008105 | | 7 5 3 1 | 2 1 1 3 | 52 29 | (+) 7973 | -0.006788 | | 7 5 3 1 | 2 1 1 3 | 52 29 | (-) 7973 | -0.010257 | | 7 5 3 1 | 3 1 1 3 | 53 29 | (+) 8025 | -0.003653 | | 7 5 3 1 | 3 1 1 3 | 53 29 | (-) 8025 | -0.003631 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.005549 | | 1 5 5 1 | 2 1 2 3 | 73 29 | (-) 9275 | -0.004598 | | 1 5 5 1 | 4 1 2 3 | 75 29 | (-) 9422 | -0.004841 | | 1 5 5 1 | 5 1 2 3 | 76 29 | (-) 9497 | -0.004631 | | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.005454 | | 1 5 5 1 | 1 5 2 3 | 72 33 | (-) 9207 | -0.005606 | | 1 5 5 1 | 1 6 2 3 | 72 34 | (-) 9208 | -0.004211 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.006874 | | 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.008731 | | 1 6 5 2 | 1 3 2 1 | 72 45 | (-) 9219 | 0.002995 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.006874 | | 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.008731 | | 1 7 5 3 | 1 3 2 1 | 72 53 | (-) 9227 | 0.002995 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.003876 | | 1 1 5 5 | 4 1 2 2 | 75 72 | (-) 9465 | -0.004739 | | 1 1 5 5 | 5 1 2 2 | 76 72 | (-) 9540 | -0.004547 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.004783 | | 5 6 2 1 | 1 2 1 3 | 25 18 | (-) 10506 | 0.004911 | | 2 5 5 2 | 2 1 2 1 | 50 25 | (-) 11438 | 0.003277 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.004783 | | 5 7 3 1 | 1 2 1 3 | 28 18 | (-) 12124 | 0.004911 | | 3 5 5 3 | 2 1 2 1 | 50 28 | (-) 12981 | 0.003277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.002826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7568 % Double Excitation Contribution (+/-): 0.3668 % / 0.8764 % ||T1||/||T2|| : 8.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.729944 | | 1 1 | 2 3 | 28 | | -0.336399 | | 5 5 | 1 2 | 68 | | -0.576458 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.031569 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.024220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6606 % Double Excitation Contribution (+/-): 0.3831 % / 0.9563 % ||T1||/||T2|| : 8.5826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.910836 | | 5 5 | 1 2 | 68 | | -0.354188 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.025448 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.031894 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.025008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023146 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6464484669 17.5907576040 2 0.7064049978 19.2222578029 3 1.0009221786 27.2364779675 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.625757855937820 @@ 2 2 -106.565801325011890 @@ 2 3 -106.271284144160376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0575 % Double Excitation Contribution : 2.9425 % ||T1||/||T2|| : 5.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.974205 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045056 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.036275 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.037633 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.051426 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.044952 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.039329 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.043593 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.047852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5036 % Double Excitation Contribution : 3.4964 % ||T1||/||T2|| : 5.2536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.977133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.037629 | | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.043505 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.078668 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.039260 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043317 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.039610 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043501 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.045241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196472 Printed all double excitations greater than 0.037397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8022 % Double Excitation Contribution : 3.1978 % ||T1||/||T2|| : 5.5020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.972948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.045929 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.051528 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.063462 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.051035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035765 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5611155559 15.2687309771 2 0.6920215894 18.8308653519 3 0.9853204348 26.8119329210 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.711090766935243 @@ 2 2 -106.580184733365954 @@ 2 3 -106.286885888016698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3506 % Double Excitation Contribution (+/-): 0.1611 % / 0.4883 % ||T1||/||T2|| : 12.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.954015 | | 6 5 | 2 2 | 47 | | -0.245285 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.017804 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.018604 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.017321 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019792 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.018398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9519 % Double Excitation Contribution (+/-): 0.2858 % / 0.7623 % ||T1||/||T2|| : 9.7165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.978778 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.021245 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.023537 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.021509 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.021699 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.022271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9295 % Double Excitation Contribution (+/-): 0.3391 % / 0.7314 % ||T1||/||T2|| : 9.6130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.950185 | | 6 5 | 2 2 | 47 | | -0.231995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.022118 | | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.022161 | | 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.021912 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.026569 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (+) 1748 | -0.020712 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020693 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6464484669 17.5907576040 2 0.7064049978 19.2222578029 3 1.0009221786 27.2364779675 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.625757855937820 @@ 3 2 -106.565801325011876 @@ 3 3 -106.271284144160376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0575 % Double Excitation Contribution : 2.9425 % ||T1||/||T2|| : 5.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.974205 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045056 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.036275 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.037633 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.039329 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.043593 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.051426 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.044952 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.047852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5036 % Double Excitation Contribution : 3.4964 % ||T1||/||T2|| : 5.2536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.977133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.037629 | | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.043505 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.078668 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.039610 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043501 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.039260 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043317 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.045241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196472 Printed all double excitations greater than 0.037397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8022 % Double Excitation Contribution : 3.1978 % ||T1||/||T2|| : 5.5020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.972948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.051528 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.051035 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.063462 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.045929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035765 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5611155559 15.2687309771 2 0.6920215894 18.8308653519 3 0.9853204348 26.8119329210 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.711090766935243 @@ 3 2 -106.580184733365940 @@ 3 3 -106.286885888016684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3506 % Double Excitation Contribution (+/-): 0.1611 % / 0.4883 % ||T1||/||T2|| : 12.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.954015 | | 7 5 | 2 2 | 47 | | -0.245285 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.017804 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.017321 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019792 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.018604 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.018398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9519 % Double Excitation Contribution (+/-): 0.2858 % / 0.7623 % ||T1||/||T2|| : 9.7165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.978778 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.021245 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.023537 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.021699 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.021509 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.022271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9295 % Double Excitation Contribution (+/-): 0.3391 % / 0.7314 % ||T1||/||T2|| : 9.6130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.950185 | | 7 5 | 2 2 | 47 | | -0.231995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.021912 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024629 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.026569 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.022118 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.022161 | | 8 1 5 2 | 3 9 2 1 | 29 30 | (+) 5163 | 0.020712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020693 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9969450436 27.1282546188 2 1.0010191632 27.2391170522 3 1.2359370563 33.6315580987 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.275261279163942 @@ 4 2 -106.271187159578972 @@ 4 3 -106.036269266493122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0044 % Double Excitation Contribution : 2.9956 % ||T1||/||T2|| : 5.6906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.694958 | | 3 2 | 1 1 | 10 | | 0.694958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.038727 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044537 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041042 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.038727 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041042 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196982 Printed all double excitations greater than 0.034615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0903 % Double Excitation Contribution : 2.9097 % ||T1||/||T2|| : 5.7765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.695375 | | 3 2 | 1 1 | 10 | | 0.695375 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.038763 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.038711 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.038711 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.038763 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.038711 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.038711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0468 % Double Excitation Contribution : 2.9532 % ||T1||/||T2|| : 5.7325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.981312 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.044855 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.036584 | | 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.040906 | | 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | 0.041557 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.036584 | | 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.040906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034370 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9835765505 26.7644794151 2 1.0023987487 27.2766574828 3 1.2193668067 33.1806586699 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.288629772324995 @@ 4 2 -106.269807574097641 @@ 4 3 -106.052839516111234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0767 % Double Excitation Contribution (+/-): 0.2670 % / 0.6563 % ||T1||/||T2|| : 10.3588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.700975 | | 3 2 | 1 1 | 10 | | 0.700975 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007467 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004291 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004299 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004722 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005394 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008449 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005826 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004468 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005518 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.007919 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.004842 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007832 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.007904 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.005988 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005394 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008449 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004468 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005826 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004291 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.004299 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007467 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004722 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.005158 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.007668 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.005158 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.007490 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.008800 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005592 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005518 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.007919 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.007904 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004842 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007832 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.005988 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.007490 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.008800 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005592 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.012627 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.019200 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011043 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.010751 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (+) 3568 | 0.004926 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.006421 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007400 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008248 | | 4 1 1 1 | 1 1 3 3 | 7 27 | (-) 3570 | -0.003982 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018080 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005803 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.013406 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.016834 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007996 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010463 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.006243 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | 0.005364 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.004667 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.007474 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | 0.005721 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.008041 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016323 | | 2 1 3 1 | 7 1 1 3 | 23 27 | (+) 3586 | -0.004259 | | 2 1 3 1 | 7 1 1 3 | 23 27 | (-) 3586 | 0.003893 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (+) 3609 | -0.003851 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.006091 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005839 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006412 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.010151 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.008433 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.006243 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | 0.005364 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.004667 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.007474 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | 0.005721 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.012627 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.019200 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.011043 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.010751 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (+) 4135 | 0.004926 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | -0.006421 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007400 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008248 | | 2 2 3 2 | 7 7 1 1 | 23 46 | (-) 4137 | -0.003982 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016323 | | 4 3 1 3 | 3 1 1 1 | 3 47 | (-) 4146 | 0.003893 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.008433 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.018080 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.013406 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.016834 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007996 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010463 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (+) 4176 | -0.003851 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.006091 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.005839 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.006412 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005803 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.008041 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.010151 | | 8 3 5 3 | 2 3 1 1 | 25 49 | (+) 4226 | 0.004259 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.007081 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.005840 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.007081 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.005840 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.003979 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.003979 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004022 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.004022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.003844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9936 % Double Excitation Contribution (+/-): 0.2776 % / 0.7288 % ||T1||/||T2|| : 9.9179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.702180 | | 3 2 | 1 1 | 10 | | 0.702180 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.021335 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.021335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1772 % Double Excitation Contribution (+/-): 0.2027 % / 0.6201 % ||T1||/||T2|| : 10.9789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.989844 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.019154 | | 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.020329 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.020600 | | 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.020329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018142 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6834776772 18.5983736720 2 0.7220872921 19.6489947394 3 0.7892480293 21.4765313614 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.588728645653845 @@ 5 2 -106.550119030673045 @@ 5 3 -106.482958293539028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9158 % Double Excitation Contribution : 3.0842 % ||T1||/||T2|| : 5.6056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.942192 | | 5 1 | 1 3 | 29 | | 0.229467 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.036416 | | 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.039650 | | 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.039650 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.039295 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.087238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3109 % Double Excitation Contribution : 3.6891 % ||T1||/||T2|| : 5.1095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.207341 | | 1 5 | 2 2 | 73 | | 0.504704 | | 5 1 | 1 3 | 29 | | 0.812352 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049255 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.050613 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.077105 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.042404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1850 % Double Excitation Contribution : 3.8150 % ||T1||/||T2|| : 5.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.843525 | | 5 1 | 1 3 | 29 | | -0.471898 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.042747 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.042830 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.042747 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.042830 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.074134 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.045997 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.042401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039064 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6206466710 16.8886550243 2 0.7052095679 19.1897285010 3 0.7816127691 21.2687653641 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.651559651770441 @@ 5 2 -106.566996754896451 @@ 5 3 -106.490593553681833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4868 % Double Excitation Contribution (+/-): 0.1410 % / 0.3722 % ||T1||/||T2|| : 13.9225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.852922 | | 5 1 | 1 3 | 29 | | 0.465326 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.014507 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.014507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9975 % Double Excitation Contribution (+/-): 0.2622 % / 0.7404 % ||T1||/||T2|| : 9.9371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.466247 | | 1 5 | 2 2 | 73 | | 0.588461 | | 5 1 | 1 3 | 29 | | 0.647330 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.026144 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.024243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6282 % Double Excitation Contribution (+/-): 0.3885 % / 0.9833 % ||T1||/||T2|| : 8.4792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.785321 | | 5 1 | 1 3 | 29 | | -0.572421 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.028060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023425 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6368252755 17.3288972468 2 0.6764858854 18.4081173403 3 1.0461782981 28.4679596220 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.635381047287893 @@ 6 2 -106.595720437405689 @@ 6 3 -106.226028024699332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6498 % Double Excitation Contribution : 3.3502 % ||T1||/||T2|| : 5.3711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.419394 | | 6 1 | 1 3 | 17 | | 0.873231 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.042515 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.038705 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.037199 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052168 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.049608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1283 % Double Excitation Contribution : 2.8717 % ||T1||/||T2|| : 5.8157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.889862 | | 6 1 | 1 3 | 17 | | -0.401830 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.039134 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.039601 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.037533 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.037208 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051438 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.047415 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.035899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2324 % Double Excitation Contribution : 3.7676 % ||T1||/||T2|| : 5.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.968068 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.061820 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054010 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.075162 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.056256 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.053557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196196 Printed all double excitations greater than 0.038821 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5934002804 16.1472430197 2 0.6680564184 18.1787398740 3 1.0349842365 28.1633537103 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.678806042429997 @@ 6 2 -106.604149904447226 @@ 6 3 -106.237222086321054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1987 % Double Excitation Contribution (+/-): 0.2143 % / 0.5870 % ||T1||/||T2|| : 11.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.248157 | | 6 1 | 1 3 | 17 | | 0.930500 | | 6 1 | 2 3 | 18 | | -0.241334 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.018381 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.019618 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.017953 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.021235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1503 % Double Excitation Contribution (+/-): 0.2103 % / 0.6394 % ||T1||/||T2|| : 10.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.960041 | | 6 1 | 1 3 | 17 | | -0.226348 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.020720 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.020864 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.019490 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.019189 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.027294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7691 % Double Excitation Contribution (+/-): 0.3763 % / 0.8546 % ||T1||/||T2|| : 8.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.936574 | | 6 1 | 2 3 | 18 | | -0.288557 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030365 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.025859 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.028330 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.024738 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.027193 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.025657 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.024164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022189 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6368252755 17.3288972468 2 0.6764858854 18.4081173403 3 1.0461782981 28.4679596220 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.635381047287908 @@ 7 2 -106.595720437405689 @@ 7 3 -106.226028024699332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6498 % Double Excitation Contribution : 3.3502 % ||T1||/||T2|| : 5.3711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.419394 | | 7 1 | 1 3 | 17 | | 0.873231 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.042515 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.037199 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.038705 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052168 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.049608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1283 % Double Excitation Contribution : 2.8717 % ||T1||/||T2|| : 5.8157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.889862 | | 7 1 | 1 3 | 17 | | -0.401830 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.039601 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.039134 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.037208 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.037533 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051438 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.047415 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.035899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2324 % Double Excitation Contribution : 3.7676 % ||T1||/||T2|| : 5.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.968068 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.056256 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.053557 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054010 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.061820 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.075162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196196 Printed all double excitations greater than 0.038821 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5934002804 16.1472430197 2 0.6680564184 18.1787398740 3 1.0349842365 28.1633537103 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.678806042429997 @@ 7 2 -106.604149904447226 @@ 7 3 -106.237222086321012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1987 % Double Excitation Contribution (+/-): 0.2143 % / 0.5870 % ||T1||/||T2|| : 11.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.248157 | | 7 1 | 1 3 | 17 | | 0.930500 | | 7 1 | 2 3 | 18 | | -0.241334 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.019618 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.018381 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.017953 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.021235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1503 % Double Excitation Contribution (+/-): 0.2103 % / 0.6394 % ||T1||/||T2|| : 10.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.960041 | | 7 1 | 1 3 | 17 | | -0.226348 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.020864 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.020720 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.019189 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.019490 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.027294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7691 % Double Excitation Contribution (+/-): 0.3763 % / 0.8546 % ||T1||/||T2|| : 8.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.936574 | | 7 1 | 2 3 | 18 | | -0.288557 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.024738 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.027193 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.025657 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.024164 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.025859 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030365 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.028330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022189 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9225732938 25.1044963585 2 0.9254532313 25.1828634446 3 1.2080010674 32.8713811704 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.349633029041414 @@ 8 2 -106.346753091531298 @@ 8 3 -106.064205255432285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5269 % Double Excitation Contribution : 2.4731 % ||T1||/||T2|| : 6.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.675134 | | 7 2 | 1 1 | 10 | | 0.675134 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.035795 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.035795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2584 % Double Excitation Contribution : 2.7416 % ||T1||/||T2|| : 5.9561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.678004 | | 7 2 | 1 1 | 10 | | 0.678004 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.036349 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.036349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4792 % Double Excitation Contribution : 2.5208 % ||T1||/||T2|| : 6.2185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.985278 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.035822 | | 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.040520 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.035822 | | 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.040520 | | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.043052 | | 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.033483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031754 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8961613032 24.3857895366 2 0.9230460349 25.1173602978 3 1.1878691892 32.3235648980 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.376045019567258 @@ 8 2 -106.349160287957773 @@ 8 3 -106.084337133626676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2586 % Double Excitation Contribution (+/-): 0.2168 % / 0.5246 % ||T1||/||T2|| : 11.5708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.669250 | | 6 3 | 2 1 | 19 | | -0.206222 | | 7 2 | 1 1 | 10 | | 0.669250 | | 7 2 | 2 1 | 11 | | -0.206222 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004320 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004535 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.003523 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003544 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004535 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011304 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.003523 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007372 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003743 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004320 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003544 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008277 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005088 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006389 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004926 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004342 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003794 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005157 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006837 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004354 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003559 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004654 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010827 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006291 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.004301 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.003575 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003599 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005863 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006389 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004926 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008277 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005088 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004654 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004342 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003794 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005157 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006837 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004354 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003559 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006291 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004301 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | -0.003575 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005863 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010827 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003599 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004091 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004410 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.006116 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005046 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.014413 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004755 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007030 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.011324 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.013167 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008577 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.011025 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003511 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005744 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.007298 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006340 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007032 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004172 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004232 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016681 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.013034 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.007120 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003789 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006522 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005301 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004599 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005841 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006731 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005033 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003924 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005047 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.011324 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.013167 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008577 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.011025 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.003511 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005744 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.007298 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006340 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007032 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004172 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011304 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014413 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004755 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007372 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007030 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005301 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004599 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004091 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004410 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.006116 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005046 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016681 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005841 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006731 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004232 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003743 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013034 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007120 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.003789 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006522 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005033 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003924 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.003444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0832 % Double Excitation Contribution (+/-): 0.2577 % / 0.6591 % ||T1||/||T2|| : 10.3962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.680396 | | 7 2 | 1 1 | 10 | | -0.680396 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004542 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004302 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004499 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.004120 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.003853 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.003879 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003883 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004302 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004499 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011777 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.003853 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.008091 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004120 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.003879 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | -0.004050 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.004418 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004542 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003883 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.006692 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005087 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006692 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005087 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.014497 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007031 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.006988 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.010742 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.010063 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005826 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008108 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | -0.005826 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004513 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004490 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.011285 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.005133 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.006379 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | 0.004442 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.004210 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.005133 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003848 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006692 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.005087 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.006692 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | -0.005087 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.014497 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | -0.007031 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006988 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.010063 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.008108 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004513 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004490 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | 0.004210 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.005133 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006379 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004442 | | 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.005133 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.011285 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003848 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004302 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004499 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.006389 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.005261 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.015748 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005783 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.007432 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.011966 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.014068 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.008957 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.011604 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005911 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007553 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.006634 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.007393 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004312 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004634 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.017487 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.013853 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.007613 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.003879 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006719 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.005569 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | -0.004806 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.006049 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | -0.007018 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005343 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004331 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005394 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.011966 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.014068 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008957 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.011604 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005911 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.007553 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006634 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007393 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004312 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011777 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015748 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005783 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.008091 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007432 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005569 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004806 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004302 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004499 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.006389 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005261 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017487 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006049 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007018 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004634 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.004050 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004418 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013853 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007613 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.003879 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006719 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005343 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004331 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.003830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3096 % Double Excitation Contribution (+/-): 0.1575 % / 0.5329 % ||T1||/||T2|| : 11.9931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.986386 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.017478 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.019764 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.017478 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.019764 | | 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.018033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016619 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -107.2722063228085005 Iter. 1: Coupled cluster CCSD energy : -107.2804017548553333 Iter. 2: Coupled cluster CCSD energy : -107.2841471724849782 Iter. 3: Coupled cluster CCSD energy : -107.2840809327394567 Iter. 4: Coupled cluster CCSD energy : -107.2840792316544878 Iter. 5: Coupled cluster CCSD energy : -107.2840852939952327 Iter. 6: Coupled cluster CCSD energy : -107.2840851928259553 Iter. 7: Coupled cluster CCSD energy : -107.2840852326717567 Iter. 8: Coupled cluster CCSD energy : -107.2840852348979581 CCSD energy converged to within 0.10D-07 is -107.284085234898 Final 2-norm of the CC vector function: 1.10563939D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9296163123 Total RSTAR energy: -107.2722063228 Total CCSD energy: -107.2840852349 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7141601305 19.4332856996 2 0.7375646865 20.0701560637 3 0.8160262319 22.2052033222 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.569925104356216 @@ 1 2 -106.546520548410498 @@ 1 3 -106.468059002975892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0479 % Double Excitation Contribution : 3.9521 % ||T1||/||T2|| : 4.9298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.330958 | | 1 1 | 2 3 | 28 | | 0.265142 | | 5 5 | 1 2 | 68 | | 0.876190 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.047107 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.043845 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.059537 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.043569 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.043569 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.040160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9439 % Double Excitation Contribution : 4.0561 % ||T1||/||T2|| : 4.8635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.903527 | | 5 5 | 1 2 | 68 | | 0.337396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.060775 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.073684 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.040738 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.040738 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195902 Printed all double excitations greater than 0.040280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3640 % Double Excitation Contribution : 4.6360 % ||T1||/||T2|| : 4.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.924837 | | 5 5 | 1 2 | 68 | | -0.236068 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.084621 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.052626 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.049127 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.045502 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.049156 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.045502 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.049156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195309 Printed all double excitations greater than 0.043063 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6265535286 17.0493887956 2 0.7075313296 19.2529068498 3 0.8002892523 21.7769783239 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.657531706269921 @@ 1 2 -106.576553905317056 @@ 1 3 -106.483795982582663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3711 % Double Excitation Contribution (+/-): 0.1866 % / 0.4423 % ||T1||/||T2|| : 12.5705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.649105 | | 5 5 | 1 2 | 68 | | 0.710608 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.018073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6247 % Double Excitation Contribution (+/-): 0.3254 % / 1.0499 % ||T1||/||T2|| : 8.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.723778 | | 1 1 | 2 3 | 28 | | -0.362340 | | 5 5 | 1 2 | 68 | | -0.567118 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.035912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5567 % Double Excitation Contribution (+/-): 0.3161 % / 1.1272 % ||T1||/||T2|| : 8.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.898603 | | 5 5 | 1 2 | 68 | | -0.375458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.026165 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.039117 | | 1 6 5 2 | 2 2 2 1 | 73 44 | (-) 9290 | 0.024497 | | 1 7 5 3 | 2 2 2 1 | 73 52 | (-) 9298 | 0.024497 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.026735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024027 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6440409199 17.5252449189 2 0.7039008444 19.1541163214 3 0.9977728557 27.1507805313 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.640044314978823 @@ 2 2 -106.580184390545199 @@ 2 3 -106.286312379177488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0281 % Double Excitation Contribution : 3.9719 % ||T1||/||T2|| : 4.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.968141 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.055982 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.042780 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.045077 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.062130 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051676 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.042301 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047305 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6825 % Double Excitation Contribution : 4.3175 % ||T1||/||T2|| : 4.7076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.972394 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.051888 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.089913 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.042839 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048193 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.043616 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048329 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.042080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8875 % Double Excitation Contribution : 4.1125 % ||T1||/||T2|| : 4.8287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.968394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.051570 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.057142 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.061029 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.046276 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044552 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.041326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195844 Printed all double excitations greater than 0.040559 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5598059452 15.2330946592 2 0.6891516043 18.7527690837 3 0.9823280357 26.7305055996 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.724279289650028 @@ 2 2 -106.594933630590305 @@ 2 3 -106.301757199201617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1878 % Double Excitation Contribution (+/-): 0.1455 % / 0.6667 % ||T1||/||T2|| : 11.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.951402 | | 6 5 | 2 2 | 47 | | -0.246480 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021237 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.020247 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.019936 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.022625 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.022314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7505 % Double Excitation Contribution (+/-): 0.2699 % / 0.9796 % ||T1||/||T2|| : 8.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.976518 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.026700 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.027782 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.022560 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.024127 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.024229 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.026278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7386 % Double Excitation Contribution (+/-): 0.3145 % / 0.9469 % ||T1||/||T2|| : 8.8475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.951848 | | 6 5 | 2 2 | 47 | | -0.223918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.026098 | | 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.022677 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.025017 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.022967 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.030207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022462 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6440409199 17.5252449189 2 0.7039008444 19.1541163214 3 0.9977728557 27.1507805313 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.640044314978837 @@ 3 2 -106.580184390545199 @@ 3 3 -106.286312379177474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0281 % Double Excitation Contribution : 3.9719 % ||T1||/||T2|| : 4.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.968141 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.055982 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.042780 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.045077 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.042301 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047305 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.062130 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051676 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6825 % Double Excitation Contribution : 4.3175 % ||T1||/||T2|| : 4.7076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.972394 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.051888 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.089913 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.043616 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048329 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.042839 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048193 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.042080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8875 % Double Excitation Contribution : 4.1125 % ||T1||/||T2|| : 4.8287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.968394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.057142 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.046276 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.061029 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.051570 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044552 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.041326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195844 Printed all double excitations greater than 0.040559 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5598059452 15.2330946592 2 0.6891516043 18.7527690837 3 0.9823280357 26.7305055996 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.724279289650042 @@ 3 2 -106.594933630590305 @@ 3 3 -106.301757199201603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1878 % Double Excitation Contribution (+/-): 0.1455 % / 0.6667 % ||T1||/||T2|| : 11.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.951402 | | 7 5 | 2 2 | 47 | | -0.246480 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021237 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.019936 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.022625 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.020247 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.022314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7505 % Double Excitation Contribution (+/-): 0.2699 % / 0.9796 % ||T1||/||T2|| : 8.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.976518 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.026700 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.027782 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.024229 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.022560 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.024127 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.026278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7386 % Double Excitation Contribution (+/-): 0.3145 % / 0.9469 % ||T1||/||T2|| : 8.8475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.951848 | | 7 5 | 2 2 | 47 | | -0.223918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.022677 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.022967 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.025017 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.026098 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.030207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022462 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9921659240 26.9982081575 2 0.9952338324 27.0816901910 3 1.2201019017 33.2006616213 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.291919310917109 @@ 4 2 -106.288851402542676 @@ 4 3 -106.063983333241708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1584 % Double Excitation Contribution : 3.8416 % ||T1||/||T2|| : 5.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.691860 | | 3 2 | 1 1 | 10 | | 0.691860 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.042412 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043438 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.040186 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.042412 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.040186 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196121 Printed all double excitations greater than 0.039200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1017 % Double Excitation Contribution : 3.8983 % ||T1||/||T2|| : 4.9651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.691727 | | 3 2 | 1 1 | 10 | | 0.691727 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.041935 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.041935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8594 % Double Excitation Contribution : 13.1406 % ||T1||/||T2|| : 2.5710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.929304 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.178958 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.192889 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.084462 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.084462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.186397 Printed all double excitations greater than 0.072500 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9784616602 26.6252961707 2 0.9967867879 27.1239482614 3 1.2116698328 32.9712133572 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.305623574686805 @@ 4 2 -106.287298446983186 @@ 4 3 -106.072415402052883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8526 % Double Excitation Contribution (+/-): 0.2602 % / 0.8872 % ||T1||/||T2|| : 9.2820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.700173 | | 3 2 | 1 1 | 10 | | 0.700173 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021868 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7544 % Double Excitation Contribution (+/-): 0.2675 % / 0.9781 % ||T1||/||T2|| : 8.9040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.701233 | | 3 2 | 1 1 | 10 | | 0.701233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.007994 | | 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | -0.005215 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | -0.005434 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | -0.005215 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004774 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.004774 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007465 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004779 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005143 | | 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.005696 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007465 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005696 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.006258 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010301 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005831 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.010908 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.014389 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011530 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007465 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | 0.005696 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004779 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005143 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007465 | | 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | 0.005696 | | 4 1 2 2 | 3 6 1 1 | 24 27 | (-) 1402 | -0.004684 | | 1 1 3 2 | 11 1 1 1 | 35 22 | (-) 1148 | 0.004684 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.009180 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.012564 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.006192 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006684 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.006258 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.010301 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.014389 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | 0.005831 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.010908 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.011530 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.009180 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.012564 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.006684 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006192 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | -0.005343 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.012579 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021887 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010457 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.010945 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005343 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005965 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007241 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.009113 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | 0.005343 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020383 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006472 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.014164 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.019997 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007851 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011703 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004843 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005746 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005457 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.004656 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | 0.004551 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005746 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006554 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | 0.005097 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007669 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016743 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007671 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005565 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006966 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005746 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.009426 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007757 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005457 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004656 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | -0.004551 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005746 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006554 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.005097 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.012579 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.021887 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010457 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.010945 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005343 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005965 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.007241 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.009113 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.016743 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.007757 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.020383 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014164 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.019997 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007851 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011703 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004843 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.007671 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005565 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006966 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.006472 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | -0.007669 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.009426 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.004843 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.004843 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | 0.004827 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.013496 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.011996 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004827 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.013496 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011996 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.007089 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.007089 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004755 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.004897 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.004755 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.004897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.004464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7817 % Double Excitation Contribution (+/-): 0.2158 % / 1.0025 % ||T1||/||T2|| : 9.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.988071 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.024526 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.022371 | | 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.023962 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.026142 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.022371 | | 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.023962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022076 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6808919049 18.5280112298 2 0.7207106819 19.6115352684 3 0.7914254798 21.5357828051 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.603193329993317 @@ 5 2 -106.563374553033697 @@ 5 3 -106.492659755072978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7611 % Double Excitation Contribution : 4.2389 % ||T1||/||T2|| : 4.7530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.926365 | | 5 1 | 1 3 | 29 | | 0.261413 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.045298 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054506 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100291 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.041593 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.041593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195715 Printed all double excitations greater than 0.041177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3830 % Double Excitation Contribution : 4.6170 % ||T1||/||T2|| : 4.5452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.234567 | | 1 5 | 2 2 | 73 | | 0.534848 | | 5 1 | 1 3 | 29 | | 0.779617 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.055515 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.055512 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.082993 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195328 Printed all double excitations greater than 0.042975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4601 % Double Excitation Contribution : 4.5399 % ||T1||/||T2|| : 4.5855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.816737 | | 5 1 | 1 3 | 29 | | -0.504572 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.044583 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.044583 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.086269 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.046424 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.046806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042614 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6193836406 16.8542862189 2 0.7040923930 19.1593286260 3 0.7842255565 21.3398629259 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.664701594255490 @@ 5 2 -106.579992841868034 @@ 5 3 -106.499859678370129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3546 % Double Excitation Contribution (+/-): 0.1306 % / 0.5148 % ||T1||/||T2|| : 12.4074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.850148 | | 5 1 | 1 3 | 29 | | 0.468961 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.016155 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.016155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8396 % Double Excitation Contribution (+/-): 0.2149 % / 0.9455 % ||T1||/||T2|| : 9.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.463501 | | 1 5 | 2 2 | 73 | | 0.607592 | | 5 1 | 1 3 | 29 | | 0.630139 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.027412 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.026000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5199 % Double Excitation Contribution (+/-): 0.3172 % / 1.1629 % ||T1||/||T2|| : 8.1585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.767379 | | 5 1 | 1 3 | 29 | | -0.589788 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.033600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024332 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6340767163 17.2541051448 2 0.6749619957 18.3666501922 3 1.0446600650 28.4266463982 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.650008518637023 @@ 6 2 -106.609123239195426 @@ 6 3 -106.239425169873627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6456 % Double Excitation Contribution : 4.3544 % ||T1||/||T2|| : 4.6867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.444789 | | 6 1 | 1 3 | 17 | | 0.855101 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.050853 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.043979 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064871 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.052219 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.042244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3022 % Double Excitation Contribution : 3.6978 % ||T1||/||T2|| : 5.1032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.873544 | | 6 1 | 1 3 | 17 | | -0.424318 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.038840 | | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.042306 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.042596 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.040000 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.039452 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051464 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.053665 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.045212 | | 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.041565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2970 % Double Excitation Contribution : 4.7030 % ||T1||/||T2|| : 4.5014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.958962 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047484 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.054413 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.045324 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.081366 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.046024 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.056746 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.052714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043373 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5918742108 16.1057165541 2 0.6655197303 18.1097130794 3 1.0340345518 28.1375114742 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.692211024097546 @@ 6 2 -106.618565504638838 @@ 6 3 -106.250050683141723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0555 % Double Excitation Contribution (+/-): 0.1884 % / 0.7562 % ||T1||/||T2|| : 10.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.259132 | | 6 1 | 1 3 | 17 | | 0.926141 | | 6 1 | 2 3 | 18 | | -0.243602 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.020212 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.020023 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.022748 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020952 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.024952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9304 % Double Excitation Contribution (+/-): 0.1777 % / 0.8920 % ||T1||/||T2|| : 9.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.956477 | | 6 1 | 1 3 | 17 | | -0.232997 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022875 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022926 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.021329 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.020821 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.037101 | | 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.021090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6116 % Double Excitation Contribution (+/-): 0.3128 % / 1.0756 % ||T1||/||T2|| : 8.4276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.932789 | | 6 1 | 2 3 | 18 | | -0.295052 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.026940 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.029941 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.032488 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.028814 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.026383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023566 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6340767163 17.2541051448 2 0.6749619957 18.3666501922 3 1.0446600650 28.4266463982 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.650008518637037 @@ 7 2 -106.609123239195426 @@ 7 3 -106.239425169873599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6456 % Double Excitation Contribution : 4.3544 % ||T1||/||T2|| : 4.6867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.444789 | | 7 1 | 1 3 | 17 | | 0.855101 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.050853 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.043979 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064871 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.052219 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.042244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3022 % Double Excitation Contribution : 3.6978 % ||T1||/||T2|| : 5.1032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.873544 | | 7 1 | 1 3 | 17 | | -0.424318 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.042596 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.038840 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.042306 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.039452 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.040000 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051464 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.053665 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.045212 | | 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.041565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2970 % Double Excitation Contribution : 4.7030 % ||T1||/||T2|| : 4.5014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.958962 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047484 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.046024 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.056746 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.052714 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.045324 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.054413 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.081366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043373 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5918742108 16.1057165541 2 0.6655197303 18.1097130794 3 1.0340345518 28.1375114742 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.692211024097560 @@ 7 2 -106.618565504638838 @@ 7 3 -106.250050683141680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0555 % Double Excitation Contribution (+/-): 0.1884 % / 0.7562 % ||T1||/||T2|| : 10.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.259132 | | 7 1 | 1 3 | 17 | | 0.926141 | | 7 1 | 2 3 | 18 | | -0.243602 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.020212 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.022748 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.020023 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020952 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.024952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9304 % Double Excitation Contribution (+/-): 0.1777 % / 0.8920 % ||T1||/||T2|| : 9.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.956477 | | 7 1 | 1 3 | 17 | | -0.232997 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022926 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022875 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.020821 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.021329 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.037101 | | 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.021090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6116 % Double Excitation Contribution (+/-): 0.3128 % / 1.0756 % ||T1||/||T2|| : 8.4276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.932789 | | 7 1 | 2 3 | 18 | | -0.295052 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.032488 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.028814 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.026383 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.026940 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.029941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023566 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9201313297 25.0380471370 2 0.9204181978 25.0458532139 3 1.2002600767 32.6607381000 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.363953905164593 @@ 8 2 -106.363667037107604 @@ 8 3 -106.083825158159385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0461 % Double Excitation Contribution : 2.9539 % ||T1||/||T2|| : 5.7318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.672212 | | 7 2 | 1 1 | 10 | | 0.672212 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009881 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010858 | | 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.007524 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011130 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008171 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.007808 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.010487 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008171 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.010862 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007340 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010858 | | 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.007524 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011130 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.007808 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.010487 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008171 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008171 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.010862 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009881 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007340 | | 6 3 1 1 | 1 2 1 2 | 1 9 | 2877 | -0.007406 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.007521 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018579 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.011872 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.018579 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.011872 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007674 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.007674 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.014405 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.014837 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011006 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.018223 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008042 | | 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.007567 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007201 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014203 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | -0.007415 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.014203 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007530 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | -0.007530 | | 2 4 5 2 | 5 3 2 1 | 53 24 | 3754 | 0.007950 | | 6 1 1 3 | 7 3 3 1 | 23 27 | 3889 | 0.007289 | | 5 1 2 3 | 4 3 1 1 | 28 27 | 3894 | -0.007289 | | 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.009402 | | 2 1 5 3 | 1 2 2 1 | 49 26 | 3860 | -0.015601 | | 2 1 5 3 | 2 2 2 1 | 50 26 | 3861 | 0.009557 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011657 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.015601 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009557 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 5792 | 0.007406 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.007521 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.018579 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.011872 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018579 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.011872 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.007674 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007674 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014203 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.014405 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007530 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.014837 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011006 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.018223 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008042 | | 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.007567 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007201 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | 0.007415 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.014203 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | -0.007530 | | 7 1 1 2 | 3 9 3 1 | 19 30 | 6965 | -0.007289 | | 5 1 3 2 | 3 9 1 1 | 30 30 | 6976 | -0.007289 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.015601 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009557 | | 3 1 5 2 | 6 6 1 1 | 47 27 | 6828 | -0.007950 | | 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.009402 | | 3 1 5 2 | 2 8 1 1 | 43 29 | 6934 | -0.015601 | | 3 1 5 2 | 3 8 1 1 | 44 29 | 6935 | 0.009557 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011657 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.010858 | | 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | -0.008777 | | 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.007524 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.026340 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009894 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.012969 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008171 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.028007 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.023644 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.011130 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.015583 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.015204 | | 7 1 2 1 | 8 12 1 2 | 17 25 | 9027 | 0.008487 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007603 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033788 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.029623 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.015172 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010862 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.015922 | | 4 1 5 1 | 3 11 2 2 | 31 24 | 9010 | -0.007235 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015097 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.012878 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008171 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.007413 | | 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | 0.010777 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009893 | | 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.007524 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.028007 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.023644 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.011130 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.015583 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.015204 | | 7 2 2 2 | 5 7 1 1 | 14 46 | 9675 | -0.008487 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.026340 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009894 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.012969 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008171 | | 4 2 5 2 | 3 6 1 1 | 28 45 | 9658 | 0.007235 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.010858 | | 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | 0.008777 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.033788 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015097 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.012878 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008171 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.007413 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007603 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.029623 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.015172 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010862 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.015922 | | 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | -0.010777 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.006875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1374 % Double Excitation Contribution : 3.8626 % ||T1||/||T2|| : 4.9889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.672579 | | 7 2 | 1 1 | 10 | | 0.672579 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.052819 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.052819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4033 % Double Excitation Contribution : 4.5967 % ||T1||/||T2|| : 4.5557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.974386 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.045300 | | 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.045300 | | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.051275 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.055159 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.055159 | | 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.047758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195349 Printed all double excitations greater than 0.042880 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8937985866 24.3214967470 2 0.9172381325 24.9593192350 3 1.1773704202 32.0378788618 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.390286648272962 @@ 8 2 -106.366847102416983 @@ 8 3 -106.106714814686185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1773 % Double Excitation Contribution (+/-): 0.1866 % / 0.6361 % ||T1||/||T2|| : 10.9797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.667640 | | 6 3 | 2 1 | 19 | | -0.210725 | | 7 2 | 1 1 | 10 | | 0.667640 | | 7 2 | 2 1 | 11 | | -0.210725 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004579 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004218 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003738 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004218 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009066 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006244 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004579 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003738 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003761 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009285 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005947 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006345 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005665 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004167 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007308 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005872 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005770 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009069 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004024 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003695 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003695 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006676 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010187 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.004292 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004363 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | 0.003777 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003655 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006435 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005243 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005323 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007370 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004482 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003761 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006345 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005665 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009285 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005947 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004167 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006676 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007308 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005872 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005770 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009069 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004024 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003695 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003695 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | -0.003777 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006435 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005243 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007370 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004482 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010187 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.004292 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004363 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003655 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005323 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.003881 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.005582 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005162 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004379 | | 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003718 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012980 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004938 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006395 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004146 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.010369 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.013506 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.007833 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.011553 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005574 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005291 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.007652 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005967 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007403 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004198 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016028 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.014363 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.007392 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005528 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007853 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004092 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006380 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006219 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005220 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003644 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004817 | | 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003718 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.010369 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.013506 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.007833 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.011553 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005574 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005291 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.007652 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005967 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007403 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004198 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009066 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012980 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004938 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006244 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006395 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004146 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004092 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.003881 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005582 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005162 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004379 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016028 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006380 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006219 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.014363 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007392 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005528 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007853 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005220 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003644 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.003628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7940 % Double Excitation Contribution (+/-): 0.2241 % / 0.9819 % ||T1||/||T2|| : 9.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.677524 | | 7 2 | 1 1 | 10 | | -0.677524 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027707 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.027707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8330 % Double Excitation Contribution (+/-): 0.1491 % / 2.0179 % ||T1||/||T2|| : 6.7192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.980597 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.063081 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.029710 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.063081 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.029710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029441 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -107.2840852348979581 Iter. 1: Coupled cluster CC3 energy : -107.2922038049994455 Iter. 2: Coupled cluster CC3 energy : -107.2923723731370274 Iter. 3: Coupled cluster CC3 energy : -107.2924971900457223 Iter. 4: Coupled cluster CC3 energy : -107.2925061924066910 Iter. 5: Coupled cluster CC3 energy : -107.2925034695518605 Iter. 6: Coupled cluster CC3 energy : -107.2925038175432348 Iter. 7: Coupled cluster CC3 energy : -107.2925038588684856 Iter. 8: Coupled cluster CC3 energy : -107.2925038510398394 CC3 energy converged to within 0.10D-07 is -107.292503851040 Final 2-norm of the CC vector function: 3.09874912D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9296163123 Total RSTAR energy: -107.2840852349 Total CC3 energy: -107.2925038510 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.816026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7133381121 19.4109174405 2 0.7355999701 20.0166934110 3 0.8142063615 22.1556821285 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.579165738919585 @@ 1 2 -106.556903880949946 @@ 1 3 -106.478297489557178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1675 % Double Excitation Contribution : 4.8325 % ||T1||/||T2|| : 4.4377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.337949 | | 1 1 | 2 3 | 28 | | 0.263051 | | 5 5 | 1 2 | 68 | | 0.869368 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051836 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048271 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.067140 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.048039 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.048039 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195108 Printed all double excitations greater than 0.043966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0286 % Double Excitation Contribution : 4.9714 % ||T1||/||T2|| : 4.3721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.891858 | | 5 5 | 1 2 | 68 | | 0.356005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.070789 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.085033 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1823 % Double Excitation Contribution : 5.8177 % ||T1||/||T2|| : 4.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.920448 | | 5 5 | 1 2 | 68 | | -0.232667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.098537 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.061381 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.054666 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.052749 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.053856 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.052749 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.053856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194095 Printed all double excitations greater than 0.048240 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= 0.814206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713336 19.410864 2 0.735598 20.016633 3 0.814205 22.155647 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.478298766741190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1675 % Double Excitation Contribution : 4.8325 % ||T1||/||T2|| : 4.4377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.337967 | | 1 1 | 2 3 | 28 | | 0.263052 | | 5 5 | 1 2 | 68 | | 0.869361 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051834 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048271 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.067140 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.048039 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.048039 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195108 Printed all double excitations greater than 0.043966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0286 % Double Excitation Contribution : 4.9714 % ||T1||/||T2|| : 4.3721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.891856 | | 5 5 | 1 2 | 68 | | 0.356007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.070789 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.085033 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1823 % Double Excitation Contribution : 5.8177 % ||T1||/||T2|| : 4.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.920448 | | 5 5 | 1 2 | 68 | | -0.232665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.098537 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.061381 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.054666 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.052749 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.053856 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.052749 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.053856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194095 Printed all double excitations greater than 0.048240 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= 0.735598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713331 19.410714 2 0.735592 20.016488 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.556911417297229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1896 % Double Excitation Contribution : 4.8104 % ||T1||/||T2|| : 4.4484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.337466 | | 1 1 | 2 3 | 28 | | 0.263042 | | 5 5 | 1 2 | 68 | | 0.869679 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051726 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048145 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.066932 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.047960 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.047960 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0517 % Double Excitation Contribution : 4.9483 % ||T1||/||T2|| : 4.3828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.892421 | | 5 5 | 1 2 | 68 | | 0.354939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.070520 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.084671 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194989 Printed all double excitations greater than 0.044489 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.713331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713331 19.410731 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.579172583425716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1952 % Double Excitation Contribution : 4.8048 % ||T1||/||T2|| : 4.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.337494 | | 1 1 | 2 3 | 28 | | 0.263058 | | 5 5 | 1 2 | 68 | | 0.869695 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051689 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048114 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.066875 | | 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.047937 | | 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.047937 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043840 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.800289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6269263684 17.0595342828 2 0.7066571367 19.2291188508 3 0.7989031915 21.7392616917 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.665577482608043 @@ 1 2 -106.585846714365516 @@ 1 3 -106.493600659495499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2509 % Double Excitation Contribution (+/-): 0.2355 % / 0.5136 % ||T1||/||T2|| : 11.5106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.652756 | | 5 5 | 1 2 | 68 | | 0.706833 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2474 % Double Excitation Contribution (+/-): 0.4192 % / 1.3334 % ||T1||/||T2|| : 7.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.715079 | | 1 1 | 2 3 | 28 | | -0.358528 | | 5 5 | 1 2 | 68 | | -0.577453 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.042854 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1651 % Double Excitation Contribution (+/-): 0.4020 % / 1.4329 % ||T1||/||T2|| : 7.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.899286 | | 5 5 | 1 2 | 68 | | -0.370921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031392 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.045401 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.030035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027092 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= 0.798903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626925 17.059493 2 0.706654 19.229031 3 0.798900 21.739174 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.493603880461507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2509 % Double Excitation Contribution (+/-): 0.2355 % / 0.5136 % ||T1||/||T2|| : 11.5106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.652757 | | 5 5 | 1 2 | 68 | | 0.706833 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2474 % Double Excitation Contribution (+/-): 0.4192 % / 1.3334 % ||T1||/||T2|| : 7.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.715079 | | 1 1 | 2 3 | 28 | | -0.358526 | | 5 5 | 1 2 | 68 | | -0.577454 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.042854 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1651 % Double Excitation Contribution (+/-): 0.4020 % / 1.4329 % ||T1||/||T2|| : 7.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.899288 | | 5 5 | 1 2 | 68 | | -0.370918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031392 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.045401 | | 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.030035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027092 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= 0.706654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626891 17.058568 2 0.706649 19.228909 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.585854414340290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2537 % Double Excitation Contribution (+/-): 0.2342 % / 0.5120 % ||T1||/||T2|| : 11.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.652693 | | 5 5 | 1 2 | 68 | | 0.706919 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2583 % Double Excitation Contribution (+/-): 0.4165 % / 1.3252 % ||T1||/||T2|| : 7.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.715302 | | 1 1 | 2 3 | 28 | | -0.358509 | | 5 5 | 1 2 | 68 | | -0.577281 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.042625 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026395 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.626891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626868 17.057948 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.665635785470982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2565 % Double Excitation Contribution (+/-): 0.2329 % / 0.5106 % ||T1||/||T2|| : 11.5540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.652723 | | 5 5 | 1 2 | 68 | | 0.706918 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017246 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.997773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6439246716 17.5220816418 2 0.7029166447 19.1273348870 3 0.9949310684 27.0734515646 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.648579179415350 @@ 2 2 -106.589587206323543 @@ 2 3 -106.297572782640970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2126 % Double Excitation Contribution : 4.7874 % ||T1||/||T2|| : 4.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.963812 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.071733 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056517 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.049474 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.052047 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195154 Printed all double excitations greater than 0.043760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5825 % Double Excitation Contribution : 5.4175 % ||T1||/||T2|| : 4.1784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.966894 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.060630 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.049470 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052685 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050869 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7627 % Double Excitation Contribution : 5.2373 % ||T1||/||T2|| : 4.2537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.963251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.061457 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.066981 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069845 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.054390 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045770 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= 0.994931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643923 17.522047 2 0.702915 19.127281 3 0.994930 27.073417 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.297574049655225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2126 % Double Excitation Contribution : 4.7874 % ||T1||/||T2|| : 4.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.963812 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.071733 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056517 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.049474 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.052047 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195154 Printed all double excitations greater than 0.043760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5825 % Double Excitation Contribution : 5.4175 % ||T1||/||T2|| : 4.1784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.966894 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.060630 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.049470 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052685 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050869 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7627 % Double Excitation Contribution : 5.2373 % ||T1||/||T2|| : 4.2537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.963251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.061457 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.066981 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069845 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.054390 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045770 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= 0.702915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643895 17.521270 2 0.702905 19.127022 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.589598690327250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2815 % Double Excitation Contribution : 4.7185 % ||T1||/||T2|| : 4.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.964186 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064352 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048136 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048500 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.070957 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056230 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.048869 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051751 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195224 Printed all double excitations greater than 0.043444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6851 % Double Excitation Contribution : 5.3149 % ||T1||/||T2|| : 4.2208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.967369 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.059694 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.104574 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.048934 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052409 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050271 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046108 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.643895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643891 17.521169 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.648612730163464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2938 % Double Excitation Contribution : 4.7062 % ||T1||/||T2|| : 4.4998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.964253 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064187 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048024 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048443 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.070820 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056178 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.048766 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051698 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195237 Printed all double excitations greater than 0.043388 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.982328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5605435550 15.2531660411 2 0.6887339494 18.7414041167 3 0.9801439017 26.6710722890 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.731960296055505 @@ 2 2 -106.603769901596920 @@ 2 3 -106.312359949383861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0374 % Double Excitation Contribution (+/-): 0.1719 % / 0.7907 % ||T1||/||T2|| : 10.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.950603 | | 6 5 | 2 2 | 47 | | -0.248134 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021937 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023085 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024778 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4296 % Double Excitation Contribution (+/-): 0.3449 % / 1.2255 % ||T1||/||T2|| : 7.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.975339 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.031157 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026049 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026336 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025750 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026565 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3581 % Double Excitation Contribution (+/-): 0.4179 % / 1.2240 % ||T1||/||T2|| : 7.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.951525 | | 6 5 | 2 2 | 47 | | -0.220458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.027295 | | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.030830 | | 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.027401 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.028964 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.027066 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025627 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= 0.980144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560541 15.253100 2 0.688729 18.741277 3 0.980140 26.670959 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.312364097452445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0374 % Double Excitation Contribution (+/-): 0.1719 % / 0.7907 % ||T1||/||T2|| : 10.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.950603 | | 6 5 | 2 2 | 47 | | -0.248134 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021937 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023085 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024778 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4296 % Double Excitation Contribution (+/-): 0.3449 % / 1.2255 % ||T1||/||T2|| : 7.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.975338 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.031157 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026049 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026336 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025750 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026565 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3581 % Double Excitation Contribution (+/-): 0.4179 % / 1.2240 % ||T1||/||T2|| : 7.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.951525 | | 6 5 | 2 2 | 47 | | -0.220459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.027295 | | 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.030830 | | 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.027401 | | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.028964 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.027066 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025627 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= 0.688729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560497 15.251901 2 0.688697 18.740411 Converged root to diff. 0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.603806381728702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0495 % Double Excitation Contribution (+/-): 0.1698 % / 0.7807 % ||T1||/||T2|| : 10.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.950691 | | 6 5 | 2 2 | 47 | | -0.247833 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024276 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021835 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.022839 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024653 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4583 % Double Excitation Contribution (+/-): 0.3381 % / 1.2036 % ||T1||/||T2|| : 7.9915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.975390 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.030695 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032236 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025770 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026203 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025456 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026421 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.028894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024833 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560482 15.251489 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.732021908819021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0541 % Double Excitation Contribution (+/-): 0.1691 % / 0.7769 % ||T1||/||T2|| : 10.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.950740 | | 6 5 | 2 2 | 47 | | -0.247724 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024151 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021797 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.022748 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024605 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019452 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.997773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6439246716 17.5220816418 2 0.7029166447 19.1273348870 3 0.9949310684 27.0734515646 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.648579179415364 @@ 3 2 -106.589587206323543 @@ 3 3 -106.297572782640970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2126 % Double Excitation Contribution : 4.7874 % ||T1||/||T2|| : 4.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.963812 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.049474 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.052047 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.071733 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056517 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195154 Printed all double excitations greater than 0.043760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5825 % Double Excitation Contribution : 5.4175 % ||T1||/||T2|| : 4.1784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.966894 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.060630 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050869 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053112 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.049470 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7627 % Double Excitation Contribution : 5.2373 % ||T1||/||T2|| : 4.2537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.963251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.066981 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.054390 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069845 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.061457 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045770 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= 0.994931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643923 17.522047 2 0.702915 19.127281 3 0.994930 27.073417 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.297574049655239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2126 % Double Excitation Contribution : 4.7874 % ||T1||/||T2|| : 4.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.963812 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.049474 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.052047 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.071733 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056517 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195154 Printed all double excitations greater than 0.043760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5825 % Double Excitation Contribution : 5.4175 % ||T1||/||T2|| : 4.1784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.966894 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.060630 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050869 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053112 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.049470 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7627 % Double Excitation Contribution : 5.2373 % ||T1||/||T2|| : 4.2537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.963251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.066981 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.054390 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069845 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.061457 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194692 Printed all double excitations greater than 0.045770 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= 0.702915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643895 17.521270 2 0.702905 19.127022 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.589598690327236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2815 % Double Excitation Contribution : 4.7185 % ||T1||/||T2|| : 4.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.964186 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064352 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048136 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048500 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.048869 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051751 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.070957 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056230 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195224 Printed all double excitations greater than 0.043444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6851 % Double Excitation Contribution : 5.3149 % ||T1||/||T2|| : 4.2208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.967369 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.059694 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.104574 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050271 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052813 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.048934 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046108 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.643895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643891 17.521169 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.648612730163464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2938 % Double Excitation Contribution : 4.7062 % ||T1||/||T2|| : 4.4998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.964253 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064187 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048024 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048443 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.048766 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051698 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.070820 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056178 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195237 Printed all double excitations greater than 0.043388 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.982328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5605435550 15.2531660411 2 0.6887339494 18.7414041167 3 0.9801439017 26.6710722890 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.731960296055505 @@ 3 2 -106.603769901596905 @@ 3 3 -106.312359949383875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0374 % Double Excitation Contribution (+/-): 0.1719 % / 0.7907 % ||T1||/||T2|| : 10.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.950603 | | 7 5 | 2 2 | 47 | | -0.248134 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023085 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024778 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021937 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4296 % Double Excitation Contribution (+/-): 0.3449 % / 1.2255 % ||T1||/||T2|| : 7.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.975339 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.031157 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025750 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026565 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026049 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026336 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3581 % Double Excitation Contribution (+/-): 0.4179 % / 1.2240 % ||T1||/||T2|| : 7.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.951525 | | 7 5 | 2 2 | 47 | | -0.220458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.027401 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.027066 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.028964 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.027295 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.030830 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025627 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= 0.980144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560541 15.253100 2 0.688729 18.741277 3 0.980140 26.670959 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.312364097452445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0374 % Double Excitation Contribution (+/-): 0.1719 % / 0.7907 % ||T1||/||T2|| : 10.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.950603 | | 7 5 | 2 2 | 47 | | -0.248134 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023085 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024778 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021937 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4296 % Double Excitation Contribution (+/-): 0.3449 % / 1.2255 % ||T1||/||T2|| : 7.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.975338 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.031157 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025750 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026565 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026049 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026336 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3581 % Double Excitation Contribution (+/-): 0.4179 % / 1.2240 % ||T1||/||T2|| : 7.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.951525 | | 7 5 | 2 2 | 47 | | -0.220459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.027401 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.027066 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.028964 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.027295 | | 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.030830 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025627 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= 0.688729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560497 15.251901 2 0.688697 18.740411 Converged root to diff. 0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.603806381728702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0495 % Double Excitation Contribution (+/-): 0.1698 % / 0.7807 % ||T1||/||T2|| : 10.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.950691 | | 7 5 | 2 2 | 47 | | -0.247833 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024276 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.022839 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024653 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021835 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4583 % Double Excitation Contribution (+/-): 0.3381 % / 1.2036 % ||T1||/||T2|| : 7.9915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.975390 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.030695 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032236 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025456 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026421 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025770 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026203 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.028894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024833 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560482 15.251489 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.732021908819036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0541 % Double Excitation Contribution (+/-): 0.1691 % / 0.7769 % ||T1||/||T2|| : 10.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.950740 | | 7 5 | 2 2 | 47 | | -0.247724 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024151 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.022748 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024605 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021797 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019452 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.220102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9898007806 26.9338493329 2 0.9929885742 27.0205936095 3 1.1756565815 31.9912429386 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.302703070414893 @@ 4 2 -106.299515276809942 @@ 4 3 -106.116847269523291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0971 % Double Excitation Contribution : 4.9029 % ||T1||/||T2|| : 4.4041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.688046 | | 3 2 | 1 1 | 10 | | 0.688046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050774 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049207 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046596 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046561 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050774 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046561 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049207 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.046596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9813 % Double Excitation Contribution : 5.0187 % ||T1||/||T2|| : 4.3504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.687679 | | 3 2 | 1 1 | 10 | | 0.687679 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050192 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046609 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.050192 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.046609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5316 % Double Excitation Contribution : 85.4684 % ||T1||/||T2|| : 0.4123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.375874 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.641024 | | 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.199152 | | 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.199152 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.518159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.076241 Printed all double excitations greater than 0.184898 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.175657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.989810 26.934092 2 0.992995 27.020781 3 1.176662 32.018607 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.176662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.989810 26.934106 2 0.992996 27.020796 3 1.176640 32.017998 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.115864026039660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1142 % Double Excitation Contribution : 4.8858 % ||T1||/||T2|| : 4.4122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.688107 | | 3 2 | 1 1 | 10 | | 0.688107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050624 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049109 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046460 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046458 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050624 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046458 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049109 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.046460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195053 Printed all double excitations greater than 0.044208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9992 % Double Excitation Contribution : 5.0008 % ||T1||/||T2|| : 4.3585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.687743 | | 3 2 | 1 1 | 10 | | 0.687743 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050041 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046472 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.050041 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.046472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0378 % Double Excitation Contribution : 84.9622 % ||T1||/||T2|| : 0.4207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.382570 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.638600 | | 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.198847 | | 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.198847 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.516405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.077557 Printed all double excitations greater than 0.184350 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= 0.992996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.989859 26.935447 2 0.993039 27.021971 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.299464653897772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1799 % Double Excitation Contribution : 4.8201 % ||T1||/||T2|| : 4.4437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.688344 | | 3 2 | 1 1 | 10 | | 0.688344 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050066 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048764 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.045935 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046111 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050066 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046111 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048764 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.045935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195120 Printed all double excitations greater than 0.043910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0692 % Double Excitation Contribution : 4.9308 % ||T1||/||T2|| : 4.3910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.687997 | | 3 2 | 1 1 | 10 | | 0.687997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.049498 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.045961 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.049498 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.045961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195007 Printed all double excitations greater than 0.044411 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.989859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.989858 26.935412 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.302645643820895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1799 % Double Excitation Contribution : 4.8201 % ||T1||/||T2|| : 4.4437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.688344 | | 3 2 | 1 1 | 10 | | 0.688344 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050066 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048764 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.045935 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046111 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050066 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046111 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048764 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.045935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195120 Printed all double excitations greater than 0.043910 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.211670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9767179168 26.5778464986 2 0.9945586734 27.0633181810 3 1.2104981731 32.9393308732 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.315785934248368 @@ 4 2 -106.297945177648685 @@ 4 3 -106.082005677958961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5038 % Double Excitation Contribution (+/-): 0.3469 % / 1.1494 % ||T1||/||T2|| : 8.1139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.698998 | | 3 2 | 1 1 | 10 | | 0.698998 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026142 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.026142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3665 % Double Excitation Contribution (+/-): 0.3588 % / 1.2747 % ||T1||/||T2|| : 7.7601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.699848 | | 3 2 | 1 1 | 10 | | 0.699848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026300 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.026300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2180 % Double Excitation Contribution (+/-): 0.3054 % / 1.4766 % ||T1||/||T2|| : 7.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.985489 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.035139 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.035139 | | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.028396 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026699 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.210498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976715 26.577780 2 0.994556 27.063250 3 1.210497 32.939295 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.082006988619213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5038 % Double Excitation Contribution (+/-): 0.3469 % / 1.1494 % ||T1||/||T2|| : 8.1139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.698998 | | 3 2 | 1 1 | 10 | | 0.698998 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026142 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.026142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3665 % Double Excitation Contribution (+/-): 0.3588 % / 1.2747 % ||T1||/||T2|| : 7.7601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.699848 | | 3 2 | 1 1 | 10 | | 0.699848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026300 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.026300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2180 % Double Excitation Contribution (+/-): 0.3054 % / 1.4766 % ||T1||/||T2|| : 7.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.985489 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.035139 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.035139 | | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.028396 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026699 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= 0.994556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976731 26.578204 2 0.994612 27.064773 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.297891730254847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5305 % Double Excitation Contribution (+/-): 0.3398 % / 1.1297 % ||T1||/||T2|| : 8.1884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.699090 | | 3 2 | 1 1 | 10 | | 0.699090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.025800 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.025800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3966 % Double Excitation Contribution (+/-): 0.3514 % / 1.2520 % ||T1||/||T2|| : 7.8338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.699954 | | 3 2 | 1 1 | 10 | | 0.699954 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.025944 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.025944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025325 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.976731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976732 26.578236 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.315771629032866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5322 % Double Excitation Contribution (+/-): 0.3394 % / 1.1284 % ||T1||/||T2|| : 8.1932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.699096 | | 3 2 | 1 1 | 10 | | 0.699096 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.025779 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.025779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024231 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.791425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6798474326 18.4995896914 2 0.7194298045 19.5766808233 3 0.7901966442 21.5023444865 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.612656418486424 @@ 5 2 -106.573074046505369 @@ 5 3 -106.502307206849096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9297 % Double Excitation Contribution : 5.0703 % ||T1||/||T2|| : 4.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.921988 | | 5 1 | 1 3 | 29 | | 0.261752 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048772 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058242 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113362 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047523 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194864 Printed all double excitations greater than 0.045035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3452 % Double Excitation Contribution : 5.6548 % ||T1||/||T2|| : 4.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.242035 | | 1 5 | 2 2 | 73 | | 0.519296 | | 5 1 | 1 3 | 29 | | 0.781151 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.064020 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.061428 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.093631 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194263 Printed all double excitations greater than 0.047560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3134 % Double Excitation Contribution : 5.6866 % ||T1||/||T2|| : 4.0725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.821955 | | 5 1 | 1 3 | 29 | | -0.486173 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.049865 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.049344 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.049865 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.049344 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.098987 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.053093 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.055121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194230 Printed all double excitations greater than 0.047693 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= 0.790197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679847 18.499586 2 0.719429 19.576664 3 0.790196 21.502328 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.502307800567962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9297 % Double Excitation Contribution : 5.0703 % ||T1||/||T2|| : 4.3270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.921988 | | 5 1 | 1 3 | 29 | | 0.261750 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048772 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058242 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113362 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047523 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194864 Printed all double excitations greater than 0.045035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3452 % Double Excitation Contribution : 5.6548 % ||T1||/||T2|| : 4.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.242031 | | 1 5 | 2 2 | 73 | | 0.519297 | | 5 1 | 1 3 | 29 | | 0.781152 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.064020 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.061428 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.093631 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194263 Printed all double excitations greater than 0.047560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3134 % Double Excitation Contribution : 5.6866 % ||T1||/||T2|| : 4.0725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.821956 | | 5 1 | 1 3 | 29 | | -0.486173 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.049865 | | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.049344 | | 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.049865 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.049344 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.098987 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.053093 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.055121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194230 Printed all double excitations greater than 0.047693 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= 0.719429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679861 18.499956 2 0.719435 19.576816 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.573069074034407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9481 % Double Excitation Contribution : 5.0519 % ||T1||/||T2|| : 4.3353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.922079 | | 5 1 | 1 3 | 29 | | 0.261807 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048698 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058159 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113039 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047406 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3684 % Double Excitation Contribution : 5.6316 % ||T1||/||T2|| : 4.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.242030 | | 1 5 | 2 2 | 73 | | 0.519334 | | 5 1 | 1 3 | 29 | | 0.781275 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.063813 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.061297 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.093377 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194287 Printed all double excitations greater than 0.047462 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.679861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679869 18.500173 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.612634987650395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9583 % Double Excitation Contribution : 5.0417 % ||T1||/||T2|| : 4.3399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.922135 | | 5 1 | 1 3 | 29 | | 0.261820 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048653 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058111 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.112866 | | 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047334 | | 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044907 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.784226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6197578134 16.8644679765 2 0.7041001510 19.1595397309 3 0.7829953283 21.3063867123 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.672746037678067 @@ 5 2 -106.588403700049497 @@ 5 3 -106.509508522765216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2342 % Double Excitation Contribution (+/-): 0.1560 % / 0.6098 % ||T1||/||T2|| : 11.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.849953 | | 5 1 | 1 3 | 29 | | 0.468470 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.003707 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.008623 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004797 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007715 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.010232 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004410 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006884 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004763 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007091 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005913 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.010232 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004410 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003712 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004177 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.009862 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003659 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.009256 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007726 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.003656 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004844 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005347 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006823 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.008424 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.015627 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.010001 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017502 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004193 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005350 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005347 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006823 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.010001 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017502 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004193 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005350 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.008424 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.015627 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004844 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013050 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004582 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.011391 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.014647 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.010109 | | 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.003991 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004299 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006179 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004069 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009827 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006117 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007260 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004143 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.003901 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.009911 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003967 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007748 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013050 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004582 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.007473 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008858 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004220 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004329 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.010641 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009752 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010471 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003965 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006770 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006638 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011664 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007882 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008667 | | 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | -0.003592 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.010222 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.004681 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.005104 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.006182 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005241 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004340 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006182 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004220 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004329 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.010641 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009752 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010471 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003965 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006770 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006638 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011664 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007882 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008667 | | 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | -0.003592 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006182 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.010222 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.004681 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.005104 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.006182 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005241 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004340 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005104 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.003500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5543 % Double Excitation Contribution (+/-): 0.2734 % / 1.1723 % ||T1||/||T2|| : 8.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.461604 | | 1 5 | 2 2 | 73 | | 0.599388 | | 5 1 | 1 3 | 29 | | 0.637063 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.032294 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.029752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1276 % Double Excitation Contribution (+/-): 0.3989 % / 1.4735 % ||T1||/||T2|| : 7.2393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.778273 | | 5 1 | 1 3 | 29 | | -0.574062 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.039488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027367 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= 0.782995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619757 16.864436 2 0.704098 19.159474 3 0.782993 21.306310 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.509511340158525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2342 % Double Excitation Contribution (+/-): 0.1560 % / 0.6098 % ||T1||/||T2|| : 11.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.849952 | | 5 1 | 1 3 | 29 | | 0.468471 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.003707 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.008623 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004797 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007715 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.010232 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004410 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006884 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004763 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007091 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005913 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.010232 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004410 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003712 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004177 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.009862 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003659 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.009256 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007727 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.003656 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004844 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005347 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006823 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.008424 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.015627 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.010001 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017501 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004193 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005350 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005347 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006823 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.010001 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017501 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004193 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005350 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.008424 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.015627 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004844 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013050 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004582 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.011391 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.014647 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.010109 | | 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.003991 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004299 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006179 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004069 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009827 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006117 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007260 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004143 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.003901 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.009911 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003967 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007748 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013050 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004582 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.007473 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008858 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004220 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004329 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.010641 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009752 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010471 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003965 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006770 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006638 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011664 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007882 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008667 | | 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | -0.003592 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.010222 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.004681 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.005104 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.006182 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005241 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004340 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006182 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004220 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004329 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.010641 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009752 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010471 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003965 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006770 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006638 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011664 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007882 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008667 | | 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | -0.003592 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006182 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.010222 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.004681 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.005104 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.006182 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005241 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004340 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005104 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.003500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5543 % Double Excitation Contribution (+/-): 0.2734 % / 1.1724 % ||T1||/||T2|| : 8.2564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.461606 | | 1 5 | 2 2 | 73 | | 0.599380 | | 5 1 | 1 3 | 29 | | 0.637069 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.032294 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.029752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1276 % Double Excitation Contribution (+/-): 0.3989 % / 1.4735 % ||T1||/||T2|| : 7.2393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.778278 | | 5 1 | 1 3 | 29 | | -0.574056 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.039488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198119 Printed all double excitations greater than 0.027367 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= 0.704098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619737 16.863912 2 0.704075 19.158843 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.588429286227310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2365 % Double Excitation Contribution (+/-): 0.1555 % / 0.6080 % ||T1||/||T2|| : 11.4010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.849896 | | 5 1 | 1 3 | 29 | | 0.468586 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017480 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5610 % Double Excitation Contribution (+/-): 0.2720 % / 1.1670 % ||T1||/||T2|| : 8.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.461780 | | 1 5 | 2 2 | 73 | | 0.599337 | | 5 1 | 1 3 | 29 | | 0.637039 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.032162 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.029653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023991 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619724 16.863545 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.672779971801333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2394 % Double Excitation Contribution (+/-): 0.1548 % / 0.6058 % ||T1||/||T2|| : 11.4224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.849909 | | 5 1 | 1 3 | 29 | | 0.468605 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017458 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017443 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.044660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6336407808 17.2422427372 2 0.6748792493 18.3643985484 3 1.0411733031 28.3317667804 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.658863070249978 @@ 6 2 -106.617624601724586 @@ 6 3 -106.251330547916751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7037 % Double Excitation Contribution : 5.2963 % ||T1||/||T2|| : 4.2286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.433305 | | 6 1 | 1 3 | 17 | | 0.855474 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.059104 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048363 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.062183 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4227 % Double Excitation Contribution : 4.5773 % ||T1||/||T2|| : 4.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.872224 | | 6 1 | 1 3 | 17 | | -0.417210 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.044582 | | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.046470 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046978 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.046211 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.046129 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059546 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.062965 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051293 | | 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.044537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8740 % Double Excitation Contribution : 6.1260 % ||T1||/||T2|| : 3.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.950881 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.063308 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054245 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.095675 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059006 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.067841 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.062978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193777 Printed all double excitations greater than 0.049502 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.041173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633639 17.242183 2 0.674878 18.364354 3 1.041172 28.331728 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -106.251331965475615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7037 % Double Excitation Contribution : 5.2963 % ||T1||/||T2|| : 4.2286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.433299 | | 6 1 | 1 3 | 17 | | 0.855476 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.059104 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048363 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.062183 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4227 % Double Excitation Contribution : 4.5773 % ||T1||/||T2|| : 4.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.872229 | | 6 1 | 1 3 | 17 | | -0.417199 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.044581 | | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.046470 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046978 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.046211 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.046129 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059547 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.062966 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051293 | | 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.044538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8740 % Double Excitation Contribution : 6.1260 % ||T1||/||T2|| : 3.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.950881 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.063308 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054245 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.095675 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059006 | | 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.067841 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.062978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193777 Printed all double excitations greater than 0.049502 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= 0.674878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633594 17.240970 2 0.674871 18.364180 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.617632648868849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8062 % Double Excitation Contribution : 5.1938 % ||T1||/||T2|| : 4.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.433868 | | 6 1 | 1 3 | 17 | | 0.855792 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.058316 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048054 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071717 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.060919 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.048708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194737 Printed all double excitations greater than 0.045580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5201 % Double Excitation Contribution : 4.4799 % ||T1||/||T2|| : 4.6176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.872703 | | 6 1 | 1 3 | 17 | | -0.417370 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.043956 | | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.046156 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046644 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.045590 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.045446 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058622 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.061842 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.050529 | | 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.044263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042331 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633591 17.240898 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -106.658912500617049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8159 % Double Excitation Contribution : 5.1841 % ||T1||/||T2|| : 4.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.433886 | | 6 1 | 1 3 | 17 | | 0.855839 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.058245 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048027 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071632 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.060805 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.048621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194747 Printed all double excitations greater than 0.045537 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.034035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5918383626 16.1047410751 2 0.6658492840 18.1186806942 3 1.0311660655 28.0594559925 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -106.700665488433316 @@ 6 2 -106.626654566990283 @@ 6 3 -106.261337785543958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.2315 % / 0.9201 % ||T1||/||T2|| : 9.2649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.252954 | | 6 1 | 1 3 | 17 | | 0.926360 | | 6 1 | 2 3 | 18 | | -0.245004 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023562 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021771 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025005 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6899 % Double Excitation Contribution (+/-): 0.2161 % / 1.0940 % ||T1||/||T2|| : 8.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.957605 | | 6 1 | 1 3 | 17 | | -0.224342 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.025025 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025211 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024641 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.024255 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042958 | | 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.024079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1562 % Double Excitation Contribution (+/-): 0.4163 % / 1.4275 % ||T1||/||T2|| : 7.2963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.928339 | | 6 1 | 2 3 | 18 | | -0.301386 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.031507 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.035775 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.043382 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.027910 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.034329 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.031520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027157 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= 1.031166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591834 16.104613 2 0.665845 18.118556 3 1.031160 28.059283 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -106.261344132289651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.2315 % / 0.9201 % ||T1||/||T2|| : 9.2649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.252947 | | 6 1 | 1 3 | 17 | | 0.926362 | | 6 1 | 2 3 | 18 | | -0.245005 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023562 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021771 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025005 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6899 % Double Excitation Contribution (+/-): 0.2161 % / 1.0940 % ||T1||/||T2|| : 8.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.957605 | | 6 1 | 1 3 | 17 | | -0.224344 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.025025 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025211 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024641 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.024255 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042958 | | 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.024079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1562 % Double Excitation Contribution (+/-): 0.4163 % / 1.4275 % ||T1||/||T2|| : 7.2963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.928339 | | 6 1 | 2 3 | 18 | | -0.301387 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.031507 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.035775 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.043382 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.027910 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.034329 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.031520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027157 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= 0.665845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591762 16.102676 2 0.665809 18.117593 Converged root to diff. 0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.626694525260035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8703 % Double Excitation Contribution (+/-): 0.2269 % / 0.9028 % ||T1||/||T2|| : 9.3550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.253324 | | 6 1 | 1 3 | 17 | | 0.926451 | | 6 1 | 2 3 | 18 | | -0.244718 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023244 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021643 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024847 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023138 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7160 % Double Excitation Contribution (+/-): 0.2122 % / 1.0719 % ||T1||/||T2|| : 8.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.957376 | | 6 1 | 1 3 | 17 | | -0.225747 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.024857 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025030 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024305 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.023901 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042237 | | 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.023689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022663 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591751 16.102362 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -106.700752901664984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8735 % Double Excitation Contribution (+/-): 0.2262 % / 0.9003 % ||T1||/||T2|| : 9.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.253300 | | 6 1 | 1 3 | 17 | | 0.926489 | | 6 1 | 2 3 | 18 | | -0.244671 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023202 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021623 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024824 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023103 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021227 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.044660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6336407808 17.2422427372 2 0.6748792493 18.3643985484 3 1.0411733031 28.3317667804 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.658863070249993 @@ 7 2 -106.617624601724572 @@ 7 3 -106.251330547916766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7037 % Double Excitation Contribution : 5.2963 % ||T1||/||T2|| : 4.2286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.433305 | | 7 1 | 1 3 | 17 | | 0.855474 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.059104 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048363 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.062183 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4227 % Double Excitation Contribution : 4.5773 % ||T1||/||T2|| : 4.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.872224 | | 7 1 | 1 3 | 17 | | -0.417210 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046978 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.044582 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.046470 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.046129 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.046211 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059546 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.062965 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051293 | | 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.044537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8740 % Double Excitation Contribution : 6.1260 % ||T1||/||T2|| : 3.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.950881 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059006 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.067841 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.062978 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054245 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.063308 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.095675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193777 Printed all double excitations greater than 0.049502 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.041173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633639 17.242183 2 0.674878 18.364354 3 1.041172 28.331728 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -106.251331965475643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7037 % Double Excitation Contribution : 5.2963 % ||T1||/||T2|| : 4.2286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.433299 | | 7 1 | 1 3 | 17 | | 0.855476 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.059104 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048363 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.062183 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4227 % Double Excitation Contribution : 4.5773 % ||T1||/||T2|| : 4.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.872229 | | 7 1 | 1 3 | 17 | | -0.417199 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046978 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.044581 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.046470 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.046129 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.046211 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059547 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.062966 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051293 | | 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.044538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8740 % Double Excitation Contribution : 6.1260 % ||T1||/||T2|| : 3.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.950881 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059006 | | 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.067841 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.062978 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054245 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.063308 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.095675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193777 Printed all double excitations greater than 0.049502 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= 0.674878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633594 17.240970 2 0.674871 18.364180 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.617632648868849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8062 % Double Excitation Contribution : 5.1938 % ||T1||/||T2|| : 4.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.433868 | | 7 1 | 1 3 | 17 | | 0.855792 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.058316 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048054 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071717 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.060919 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.048708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194737 Printed all double excitations greater than 0.045580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5201 % Double Excitation Contribution : 4.4799 % ||T1||/||T2|| : 4.6176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.872703 | | 7 1 | 1 3 | 17 | | -0.417370 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046644 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.043956 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.046156 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.045446 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.045590 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058622 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.061842 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.050529 | | 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.044263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042331 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633591 17.240898 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -106.658912500617063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8159 % Double Excitation Contribution : 5.1841 % ||T1||/||T2|| : 4.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.433886 | | 7 1 | 1 3 | 17 | | 0.855839 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.058245 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048027 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071632 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.060805 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.048621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.194747 Printed all double excitations greater than 0.045537 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.034035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5918383626 16.1047410751 2 0.6658492840 18.1186806942 3 1.0311660655 28.0594559925 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -106.700665488433316 @@ 7 2 -106.626654566990283 @@ 7 3 -106.261337785543972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.2315 % / 0.9201 % ||T1||/||T2|| : 9.2649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.252954 | | 7 1 | 1 3 | 17 | | 0.926360 | | 7 1 | 2 3 | 18 | | -0.245004 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023562 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025005 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021771 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6899 % Double Excitation Contribution (+/-): 0.2161 % / 1.0940 % ||T1||/||T2|| : 8.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.957605 | | 7 1 | 1 3 | 17 | | -0.224342 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025211 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.025025 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.024255 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024641 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042958 | | 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.024079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1562 % Double Excitation Contribution (+/-): 0.4163 % / 1.4275 % ||T1||/||T2|| : 7.2963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.928339 | | 7 1 | 2 3 | 18 | | -0.301386 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.043382 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.027910 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.034329 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.031520 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.031507 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.035775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027157 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= 1.031166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591834 16.104613 2 0.665845 18.118556 3 1.031160 28.059283 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -106.261344132289651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8484 % Double Excitation Contribution (+/-): 0.2315 % / 0.9201 % ||T1||/||T2|| : 9.2649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.252947 | | 7 1 | 1 3 | 17 | | 0.926362 | | 7 1 | 2 3 | 18 | | -0.245005 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023562 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025005 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021771 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6899 % Double Excitation Contribution (+/-): 0.2161 % / 1.0940 % ||T1||/||T2|| : 8.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.957605 | | 7 1 | 1 3 | 17 | | -0.224344 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025211 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.025025 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.024255 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024641 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042958 | | 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.024079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1562 % Double Excitation Contribution (+/-): 0.4163 % / 1.4275 % ||T1||/||T2|| : 7.2963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.928339 | | 7 1 | 2 3 | 18 | | -0.301387 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.043382 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.027910 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.034329 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.031520 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.031507 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.035775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027157 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= 0.665845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591762 16.102676 2 0.665809 18.117593 Converged root to diff. 0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.626694525260035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8703 % Double Excitation Contribution (+/-): 0.2269 % / 0.9028 % ||T1||/||T2|| : 9.3550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.253324 | | 7 1 | 1 3 | 17 | | 0.926451 | | 7 1 | 2 3 | 18 | | -0.244718 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023244 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024847 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021643 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023138 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7160 % Double Excitation Contribution (+/-): 0.2122 % / 1.0719 % ||T1||/||T2|| : 8.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.957376 | | 7 1 | 1 3 | 17 | | -0.225747 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025030 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.024857 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.023901 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024305 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042237 | | 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.023689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022663 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591751 16.102362 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -106.700752901664984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8735 % Double Excitation Contribution (+/-): 0.2262 % / 0.9003 % ||T1||/||T2|| : 9.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.253300 | | 7 1 | 1 3 | 17 | | 0.926489 | | 7 1 | 2 3 | 18 | | -0.244671 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023202 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024824 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021623 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023103 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021227 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.200260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9182109592 24.9857911959 2 0.9188168913 25.0022794479 3 1.1983237344 32.6080475444 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.374292891864414 @@ 8 2 -106.373686959733661 @@ 8 3 -106.094180116651387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0662 % Double Excitation Contribution : 4.9338 % ||T1||/||T2|| : 4.3896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.668820 | | 7 2 | 1 1 | 10 | | 0.668820 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.066303 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.066303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195004 Printed all double excitations greater than 0.044425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3979 % Double Excitation Contribution : 3.6021 % ||T1||/||T2|| : 5.1732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.670067 | | 7 2 | 1 1 | 10 | | 0.670067 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.039647 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.039647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.196365 Printed all double excitations greater than 0.037958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4859 % Double Excitation Contribution : 7.5141 % ||T1||/||T2|| : 3.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.958948 | +-----------------------------------------------------------------------------+ | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.056592 | | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.056700 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.100607 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.056700 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.100607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054824 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.198324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918211 24.985780 2 0.918815 25.002241 3 1.198326 32.608101 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.094178139546656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0662 % Double Excitation Contribution : 4.9338 % ||T1||/||T2|| : 4.3896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.668820 | | 7 2 | 1 1 | 10 | | 0.668820 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.066303 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.066303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195004 Printed all double excitations greater than 0.044424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3979 % Double Excitation Contribution : 3.6021 % ||T1||/||T2|| : 5.1732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.670067 | | 7 2 | 1 1 | 10 | | 0.670067 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.039647 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.039647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.196365 Printed all double excitations greater than 0.037958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4859 % Double Excitation Contribution : 7.5141 % ||T1||/||T2|| : 3.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.958948 | +-----------------------------------------------------------------------------+ | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.056592 | | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.056701 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.100607 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.056701 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.100607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054824 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= 0.918815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918327 24.988939 2 0.918812 25.002159 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.373691391259356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1671 % Double Excitation Contribution : 4.8329 % ||T1||/||T2|| : 4.4375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.669199 | | 7 2 | 1 1 | 10 | | 0.669199 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064942 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195107 Printed all double excitations greater than 0.043968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4547 % Double Excitation Contribution : 3.5453 % ||T1||/||T2|| : 5.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.670286 | | 7 2 | 1 1 | 10 | | 0.670286 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.039130 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.039130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037658 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.918327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918327 24.988938 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.374177255420847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1671 % Double Excitation Contribution : 4.8329 % ||T1||/||T2|| : 4.4375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.669199 | | 7 2 | 1 1 | 10 | | 0.669199 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064942 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195107 Printed all double excitations greater than 0.043968 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.177370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8934723431 24.3126192101 2 0.9148233939 24.8936108558 3 1.1591030329 31.5407979672 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.399031507902109 @@ 8 2 -106.377680457135966 @@ 8 3 -106.133400818138981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9797 % Double Excitation Contribution (+/-): 0.2422 % / 0.7781 % ||T1||/||T2|| : 9.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.667282 | | 6 3 | 2 1 | 19 | | -0.210074 | | 7 2 | 1 1 | 10 | | 0.667282 | | 7 2 | 2 1 | 11 | | -0.210074 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004823 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004634 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004634 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011031 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006578 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004823 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010081 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006036 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006960 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005745 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004365 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008093 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006783 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006534 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009681 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004389 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004419 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007218 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012646 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005006 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004745 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006868 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005665 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005618 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007935 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004723 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006960 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005745 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010081 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006036 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004365 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007218 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008093 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006783 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006534 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009681 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004389 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004419 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006868 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005665 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007935 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004723 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012646 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005006 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004745 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005618 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004212 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006045 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005571 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004706 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015584 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005267 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006727 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004197 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.013045 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016347 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009974 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014281 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006067 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005844 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008385 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006297 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007747 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004212 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018762 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017411 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008390 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005891 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008354 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004920 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004278 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006777 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006489 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005465 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004124 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005325 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.013045 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016347 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009974 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014281 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006067 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005844 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008385 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006297 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007747 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004212 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011031 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015584 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005267 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006578 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006727 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004197 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004920 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004278 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004212 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006045 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005571 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004706 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018762 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006777 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006489 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017411 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008390 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005891 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008354 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005465 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004124 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.004040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4308 % Double Excitation Contribution (+/-): 0.2935 % / 1.2757 % ||T1||/||T2|| : 7.9201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.676267 | | 7 2 | 1 1 | 10 | | -0.676267 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035282 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5053 % Double Excitation Contribution (+/-): 0.4053 % / 23.0895 % ||T1||/||T2|| : 1.8045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.869079 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.293822 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.104518 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.293822 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.104518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.174935 Printed all double excitations greater than 0.096943 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= 1.159103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.893466 24.312458 2 0.914831 24.893829 3 1.159361 31.547818 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= 1.159361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.893467 24.312470 2 0.914832 24.893839 3 1.159360 31.547782 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.133144166044843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9809 % Double Excitation Contribution (+/-): 0.2418 % / 0.7773 % ||T1||/||T2|| : 9.8550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.667292 | | 6 3 | 2 1 | 19 | | -0.210056 | | 7 2 | 1 1 | 10 | | 0.667292 | | 7 2 | 2 1 | 11 | | -0.210056 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004822 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004631 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004631 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011019 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006577 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004822 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010078 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006035 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006957 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005745 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004365 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008089 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006780 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006530 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009679 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004386 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004416 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007216 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012631 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005002 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004744 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006866 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005663 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005617 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007932 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004723 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006957 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005745 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010078 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006035 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004365 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007216 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008089 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006780 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006530 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009679 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004386 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004416 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006866 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005663 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007932 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004723 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012631 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005002 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004744 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005617 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004211 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006043 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005569 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004704 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015569 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005265 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006726 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004197 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.013029 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016330 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009962 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014265 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006065 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005841 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008382 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006296 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007747 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004213 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018746 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017394 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008385 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005889 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008352 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004914 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004273 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006775 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006488 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005465 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004120 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005321 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.013029 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016330 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009962 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014265 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006065 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005841 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008382 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006296 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007747 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004213 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011019 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015569 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005265 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006577 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006726 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004197 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004914 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004273 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004211 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006043 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005569 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004704 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018746 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006775 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006488 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017394 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008385 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005889 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008352 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005465 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004120 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.004038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4328 % Double Excitation Contribution (+/-): 0.2930 % / 1.2742 % ||T1||/||T2|| : 7.9251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.676279 | | 7 2 | 1 1 | 10 | | -0.676279 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035254 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8970 % Double Excitation Contribution (+/-): 0.4008 % / 22.7023 % ||T1||/||T2|| : 1.8244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.871298 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.291132 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.103735 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.291132 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.103735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.175382 Printed all double excitations greater than 0.096131 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= 0.914832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.893411 24.310956 2 0.914955 24.897182 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= 0.914955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.893411 24.310961 2 0.914955 24.897187 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.377549051781742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9964 % Double Excitation Contribution (+/-): 0.2371 % / 0.7665 % ||T1||/||T2|| : 9.9320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.667368 | | 6 3 | 2 1 | 19 | | -0.209984 | | 7 2 | 1 1 | 10 | | 0.667368 | | 7 2 | 2 1 | 11 | | -0.209984 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004813 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004611 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004611 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010862 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006573 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004813 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010040 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006033 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006928 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005743 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004357 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008029 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006710 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006477 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009648 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004371 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004369 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007183 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012390 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.004949 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004725 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.004009 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006846 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005641 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005599 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007903 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004711 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006928 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005743 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010040 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006033 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004357 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007183 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008029 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006710 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006477 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009648 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004371 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004369 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006846 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005641 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007903 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004711 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012390 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.004949 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004725 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.004009 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005599 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004195 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006023 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005554 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004693 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015374 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005251 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006722 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004195 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.012770 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016070 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009778 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014043 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006034 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005815 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008347 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006289 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007740 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004219 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018539 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017116 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008315 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005870 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008329 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004862 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004231 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006757 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006485 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005462 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004088 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005290 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.012770 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016070 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009778 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014043 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006034 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005815 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008347 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006289 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007740 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004219 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010862 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015374 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005251 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006573 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006722 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004195 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004862 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004231 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004195 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006023 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005554 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004693 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018539 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006757 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006485 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017116 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008315 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005870 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008329 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005462 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004088 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.004007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4634 % Double Excitation Contribution (+/-): 0.2871 % / 1.2496 % ||T1||/||T2|| : 8.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.676404 | | 7 2 | 1 1 | 10 | | -0.676404 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.034571 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.034571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024792 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.893411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.893409 24.310906 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.399094474609555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9976 % Double Excitation Contribution (+/-): 0.2367 % / 0.7657 % ||T1||/||T2|| : 9.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.667373 | | 6 3 | 2 1 | 19 | | -0.209980 | | 7 2 | 1 1 | 10 | | 0.667373 | | 7 2 | 2 1 | 11 | | -0.209980 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004812 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004608 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004608 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010849 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006570 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004812 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010036 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006033 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006924 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005743 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004357 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008026 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006707 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006474 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009646 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004368 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004366 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007181 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012379 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.004948 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004725 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.004006 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006844 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005639 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005599 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007900 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004711 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006924 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005743 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010036 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006033 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004357 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007181 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008026 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006707 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006474 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009646 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004368 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004366 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006844 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005639 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007900 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004711 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012379 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.004948 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004725 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.004006 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005599 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004193 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006020 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005550 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004690 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015357 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005249 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006720 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004195 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.012756 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016055 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009768 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014030 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006033 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005811 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008343 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006288 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007739 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004219 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018522 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017101 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008309 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005869 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008327 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004854 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004224 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006755 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006484 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005460 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004083 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005284 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.012756 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016055 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009768 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014030 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006033 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005811 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008343 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006288 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007739 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004219 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010849 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015357 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005249 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006570 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006720 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004195 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004854 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004224 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004193 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006020 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005550 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004690 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018522 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006755 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006484 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017101 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008309 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005869 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008327 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005460 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004083 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.004005 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9296163123 Total MP2 energy: -107.2711146565 Total CC2 energy: -107.2722063228 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7143352 | 19.43805 | 156778.455 | 96.80 | | ^1Ag | 2 | 0.7398512 | 20.13238 | 162378.579 | 96.81 | | ^1Ag | 3 | 0.8149840 | 22.17684 | 178868.320 | 96.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6278657 | 17.08510 | 137800.595 | 99.50 | | ^3Ag | 2 | 0.7071476 | 19.24247 | 155200.960 | 98.76 | | ^3Ag | 3 | 0.7986416 | 21.73214 | 175281.568 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6464485 | 17.59076 | 141879.038 | 97.06 | | ^1B3u | 2 | 0.7064050 | 19.22226 | 155037.975 | 96.50 | | ^1B3u | 3 | 1.0009222 | 27.23648 | 219677.024 | 96.80 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5611156 | 15.26873 | 123150.629 | 99.35 | | ^3B3u | 2 | 0.6920216 | 18.83087 | 151881.182 | 98.95 | | ^3B3u | 3 | 0.9853204 | 26.81193 | 216252.837 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6464485 | 17.59076 | 141879.038 | 97.06 | | ^1B2u | 2 | 0.7064050 | 19.22226 | 155037.975 | 96.50 | | ^1B2u | 3 | 1.0009222 | 27.23648 | 219677.024 | 96.80 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5611156 | 15.26873 | 123150.629 | 99.35 | | ^3B2u | 2 | 0.6920216 | 18.83087 | 151881.182 | 98.95 | | ^3B2u | 3 | 0.9853204 | 26.81193 | 216252.837 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9969450 | 27.12825 | 218804.144 | 97.00 | | ^1B1g | 2 | 1.0010192 | 27.23912 | 219698.310 | 97.09 | | ^1B1g | 3 | 1.2359371 | 33.63156 | 271256.827 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9835766 | 26.76448 | 215870.099 | 99.08 | | ^3B1g | 2 | 1.0023987 | 27.27666 | 220001.094 | 98.99 | | ^3B1g | 3 | 1.2193668 | 33.18066 | 267620.078 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6834777 | 18.59837 | 150006.010 | 96.92 | | ^1B1u | 2 | 0.7220873 | 19.64899 | 158479.841 | 96.31 | | ^1B1u | 3 | 0.7892480 | 21.47653 | 173219.919 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6206467 | 16.88866 | 136216.198 | 99.49 | | ^3B1u | 2 | 0.7052096 | 19.18973 | 154775.609 | 99.00 | | ^3B1u | 3 | 0.7816128 | 21.26877 | 171544.173 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6368253 | 17.32890 | 139766.991 | 96.65 | | ^1B2g | 2 | 0.6764859 | 18.40812 | 148471.489 | 97.13 | | ^1B2g | 3 | 1.0461783 | 28.46796 | 229609.594 | 96.23 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5934003 | 16.14724 | 130236.307 | 99.20 | | ^3B2g | 2 | 0.6680564 | 18.17874 | 146621.435 | 99.15 | | ^3B2g | 3 | 1.0349842 | 28.16335 | 227152.782 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6368253 | 17.32890 | 139766.991 | 96.65 | | ^1B3g | 2 | 0.6764859 | 18.40812 | 148471.489 | 97.13 | | ^1B3g | 3 | 1.0461783 | 28.46796 | 229609.594 | 96.23 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5934003 | 16.14724 | 130236.307 | 99.20 | | ^3B3g | 2 | 0.6680564 | 18.17874 | 146621.435 | 99.15 | | ^3B3g | 3 | 1.0349842 | 28.16335 | 227152.782 | 98.77 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9225733 | 25.10450 | 202481.432 | 97.53 | | ^1Au | 2 | 0.9254532 | 25.18286 | 203113.505 | 97.26 | | ^1Au | 3 | 1.2080011 | 32.87138 | 265125.587 | 97.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8961613 | 24.38579 | 196684.670 | 99.26 | | ^3Au | 2 | 0.9230460 | 25.11736 | 202585.186 | 99.08 | | ^3Au | 3 | 1.1878692 | 32.32356 | 260707.150 | 99.31 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.5578711134 2 ^1Ag -106.5323550736 3 ^1Ag -106.4572222817 1 ^3Ag -106.6443406085 2 ^3Ag -106.5650587114 3 ^3Ag -106.4735647289 1 ^1B3u -106.6257578559 2 ^1B3u -106.5658013250 3 ^1B3u -106.2712841442 1 ^3B3u -106.7110907669 2 ^3B3u -106.5801847334 3 ^3B3u -106.2868858880 1 ^1B2u -106.6257578559 2 ^1B2u -106.5658013250 3 ^1B2u -106.2712841442 1 ^3B2u -106.7110907669 2 ^3B2u -106.5801847334 3 ^3B2u -106.2868858880 1 ^1B1g -106.2752612792 2 ^1B1g -106.2711871596 3 ^1B1g -106.0362692665 1 ^3B1g -106.2886297723 2 ^3B1g -106.2698075741 3 ^3B1g -106.0528395161 1 ^1B1u -106.5887286457 2 ^1B1u -106.5501190307 3 ^1B1u -106.4829582935 1 ^3B1u -106.6515596518 2 ^3B1u -106.5669967549 3 ^3B1u -106.4905935537 1 ^1B2g -106.6353810473 2 ^1B2g -106.5957204374 3 ^1B2g -106.2260280247 1 ^3B2g -106.6788060424 2 ^3B2g -106.6041499044 3 ^3B2g -106.2372220863 1 ^1B3g -106.6353810473 2 ^1B3g -106.5957204374 3 ^1B3g -106.2260280247 1 ^3B3g -106.6788060424 2 ^3B3g -106.6041499044 3 ^3B3g -106.2372220863 1 ^1Au -106.3496330290 2 ^1Au -106.3467530915 3 ^1Au -106.0642052554 1 ^3Au -106.3760450196 2 ^3Au -106.3491602880 3 ^3Au -106.0843371336 Total SCF energy: -106.9296163123 Total RSTAR energy: -107.2722063228 Total CCSD energy: -107.2840852349 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7141601 | 19.43329 | 156740.030 | 96.05 | | ^1Ag | 2 | 0.7375647 | 20.07016 | 161876.736 | 95.94 | | ^1Ag | 3 | 0.8160262 | 22.20520 | 179097.055 | 95.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6265535 | 17.04939 | 137512.603 | 99.37 | | ^3Ag | 2 | 0.7075313 | 19.25291 | 155285.176 | 98.62 | | ^3Ag | 3 | 0.8002893 | 21.77698 | 175643.187 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6440409 | 17.52524 | 141350.642 | 96.03 | | ^1B3u | 2 | 0.7039008 | 19.15412 | 154488.377 | 95.68 | | ^1B3u | 3 | 0.9977729 | 27.15078 | 218985.828 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5598059 | 15.23309 | 122863.202 | 99.19 | | ^3B3u | 2 | 0.6891516 | 18.75277 | 151251.293 | 98.75 | | ^3B3u | 3 | 0.9823280 | 26.73051 | 215596.082 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6440409 | 17.52524 | 141350.642 | 96.03 | | ^1B2u | 2 | 0.7039008 | 19.15412 | 154488.377 | 95.68 | | ^1B2u | 3 | 0.9977729 | 27.15078 | 218985.828 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5598059 | 15.23309 | 122863.202 | 99.19 | | ^3B2u | 2 | 0.6891516 | 18.75277 | 151251.293 | 98.75 | | ^3B2u | 3 | 0.9823280 | 26.73051 | 215596.082 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9921659 | 26.99821 | 217755.248 | 96.16 | | ^1B1g | 2 | 0.9952338 | 27.08169 | 218428.576 | 96.10 | | ^1B1g | 3 | 1.2201019 | 33.20066 | 267781.413 | 86.86 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9784617 | 26.62530 | 214747.510 | 98.85 | | ^3B1g | 2 | 0.9967868 | 27.12395 | 218769.411 | 98.75 | | ^3B1g | 3 | 1.2116698 | 32.97121 | 265930.787 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6808919 | 18.52801 | 149438.498 | 95.76 | | ^1B1u | 2 | 0.7207107 | 19.61154 | 158177.710 | 95.38 | | ^1B1u | 3 | 0.7914255 | 21.53578 | 173697.814 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6193836 | 16.85429 | 135938.995 | 99.35 | | ^3B1u | 2 | 0.7040924 | 19.15933 | 154530.417 | 98.84 | | ^3B1u | 3 | 0.7842256 | 21.33986 | 172117.613 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6340767 | 17.25411 | 139163.752 | 95.65 | | ^1B2g | 2 | 0.6749620 | 18.36665 | 148137.034 | 96.30 | | ^1B2g | 3 | 1.0446601 | 28.42665 | 229276.381 | 95.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5918742 | 16.10572 | 129901.373 | 99.06 | | ^3B2g | 2 | 0.6655197 | 18.10971 | 146064.696 | 98.93 | | ^3B2g | 3 | 1.0340346 | 28.13751 | 226944.350 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6340767 | 17.25411 | 139163.752 | 95.65 | | ^1B3g | 2 | 0.6749620 | 18.36665 | 148137.034 | 96.30 | | ^1B3g | 3 | 1.0446601 | 28.42665 | 229276.381 | 95.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5918742 | 16.10572 | 129901.373 | 99.06 | | ^3B3g | 2 | 0.6655197 | 18.10971 | 146064.696 | 98.93 | | ^3B3g | 3 | 1.0340346 | 28.13751 | 226944.350 | 98.61 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9201313 | 25.03805 | 201945.483 | 97.05 | | ^1Au | 2 | 0.9204182 | 25.04585 | 202008.443 | 96.14 | | ^1Au | 3 | 1.2002601 | 32.66074 | 263426.635 | 95.40 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8937986 | 24.32150 | 196166.114 | 99.18 | | ^3Au | 2 | 0.9172381 | 24.95932 | 201310.499 | 98.79 | | ^3Au | 3 | 1.1773704 | 32.03788 | 258402.937 | 97.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.5699251044 2 ^1Ag -106.5465205484 3 ^1Ag -106.4680590030 1 ^3Ag -106.6575317063 2 ^3Ag -106.5765539053 3 ^3Ag -106.4837959826 1 ^1B3u -106.6400443150 2 ^1B3u -106.5801843905 3 ^1B3u -106.2863123792 1 ^3B3u -106.7242792897 2 ^3B3u -106.5949336306 3 ^3B3u -106.3017571992 1 ^1B2u -106.6400443150 2 ^1B2u -106.5801843905 3 ^1B2u -106.2863123792 1 ^3B2u -106.7242792897 2 ^3B2u -106.5949336306 3 ^3B2u -106.3017571992 1 ^1B1g -106.2919193109 2 ^1B1g -106.2888514025 3 ^1B1g -106.0639833332 1 ^3B1g -106.3056235747 2 ^3B1g -106.2872984470 3 ^3B1g -106.0724154021 1 ^1B1u -106.6031933300 2 ^1B1u -106.5633745530 3 ^1B1u -106.4926597551 1 ^3B1u -106.6647015943 2 ^3B1u -106.5799928419 3 ^3B1u -106.4998596784 1 ^1B2g -106.6500085186 2 ^1B2g -106.6091232392 3 ^1B2g -106.2394251699 1 ^3B2g -106.6922110241 2 ^3B2g -106.6185655046 3 ^3B2g -106.2500506831 1 ^1B3g -106.6500085186 2 ^1B3g -106.6091232392 3 ^1B3g -106.2394251699 1 ^3B3g -106.6922110241 2 ^3B3g -106.6185655046 3 ^3B3g -106.2500506831 1 ^1Au -106.3639539052 2 ^1Au -106.3636670371 3 ^1Au -106.0838251582 1 ^3Au -106.3902866483 2 ^3Au -106.3668471024 3 ^3Au -106.1067148147 Total SCF energy: -106.9296163123 Total RSTAR energy: -107.2840852349 Total CC3 energy: -107.2925038510 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7133313 | 19.41073 | 156558.116 | 95.20 | | ^1Ag | 2 | 0.7355924 | 20.01649 | 161443.877 | 95.05 | | ^1Ag | 3 | 0.8142051 | 22.15565 | 178697.359 | 94.18 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6268681 | 17.05795 | 137581.636 | 99.26 | | ^3Ag | 2 | 0.7066494 | 19.22891 | 155091.623 | 98.26 | | ^3Ag | 3 | 0.7989000 | 21.73917 | 175338.275 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6438911 | 17.52117 | 141317.765 | 95.29 | | ^1B3u | 2 | 0.7029052 | 19.12702 | 154269.850 | 94.69 | | ^1B3u | 3 | 0.9949298 | 27.07342 | 218361.849 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5604819 | 15.25149 | 123011.567 | 99.05 | | ^3B3u | 2 | 0.6886975 | 18.74041 | 151151.622 | 98.46 | | ^3B3u | 3 | 0.9801398 | 26.67096 | 215115.809 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6438911 | 17.52117 | 141317.765 | 95.29 | | ^1B2u | 2 | 0.7029052 | 19.12702 | 154269.850 | 94.69 | | ^1B2u | 3 | 0.9949298 | 27.07342 | 218361.849 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5604819 | 15.25149 | 123011.567 | 99.05 | | ^3B2u | 2 | 0.6886975 | 18.74041 | 151151.622 | 98.46 | | ^3B2u | 3 | 0.9801398 | 26.67096 | 215115.809 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9898582 | 26.93541 | 217248.763 | 95.18 | | ^1B1g | 2 | 0.9930392 | 27.02197 | 217946.910 | 95.07 | | ^1B1g | 3 | 1.1766398 | 32.01800 | 258242.589 | 15.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9767322 | 26.57824 | 214367.942 | 98.53 | | ^3B1g | 2 | 0.9946121 | 27.06477 | 218292.127 | 98.40 | | ^3B1g | 3 | 1.2104969 | 32.93930 | 265673.350 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6798689 | 18.50017 | 149213.967 | 94.96 | | ^1B1u | 2 | 0.7194348 | 19.57682 | 157897.681 | 94.37 | | ^1B1u | 3 | 0.7901961 | 21.50233 | 173427.985 | 94.31 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6197239 | 16.86354 | 136013.669 | 99.24 | | ^3B1u | 2 | 0.7040746 | 19.15884 | 154526.504 | 98.56 | | ^3B1u | 3 | 0.7829925 | 21.30631 | 171846.991 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6335914 | 17.24090 | 139057.227 | 94.82 | | ^1B2g | 2 | 0.6748712 | 18.36418 | 148117.107 | 95.52 | | ^1B2g | 3 | 1.0411719 | 28.33173 | 228510.814 | 93.87 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5917509 | 16.10236 | 129874.320 | 98.87 | | ^3B2g | 2 | 0.6658093 | 18.11759 | 146128.255 | 98.72 | | ^3B2g | 3 | 1.0311597 | 28.05928 | 226313.397 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6335914 | 17.24090 | 139057.227 | 94.82 | | ^1B3g | 2 | 0.6748712 | 18.36418 | 148117.107 | 95.52 | | ^1B3g | 3 | 1.0411719 | 28.33173 | 228510.814 | 93.87 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5917509 | 16.10236 | 129874.320 | 98.87 | | ^3B3g | 2 | 0.6658093 | 18.11759 | 146128.255 | 98.72 | | ^3B3g | 3 | 1.0311597 | 28.05928 | 226313.397 | 98.16 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9183266 | 24.98894 | 201549.389 | 95.17 | | ^1Au | 2 | 0.9188125 | 25.00216 | 201656.024 | 96.45 | | ^1Au | 3 | 1.1983257 | 32.60810 | 263002.091 | 92.49 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8934094 | 24.31091 | 196080.692 | 99.00 | | ^3Au | 2 | 0.9149548 | 24.89719 | 200809.365 | 98.46 | | ^3Au | 3 | 1.1593597 | 31.54778 | 254450.037 | 76.90 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.5791725834 2 ^1Ag -106.5569114173 3 ^1Ag -106.4782987667 1 ^3Ag -106.6656357855 2 ^3Ag -106.5858544143 3 ^3Ag -106.4936038805 1 ^1B3u -106.6486127302 2 ^1B3u -106.5895986903 3 ^1B3u -106.2975740497 1 ^3B3u -106.7320219088 2 ^3B3u -106.6038063817 3 ^3B3u -106.3123640975 1 ^1B2u -106.6486127302 2 ^1B2u -106.5895986903 3 ^1B2u -106.2975740497 1 ^3B2u -106.7320219088 2 ^3B2u -106.6038063817 3 ^3B2u -106.3123640975 1 ^1B1g -106.3026456438 2 ^1B1g -106.2994646539 3 ^1B1g -106.1158640260 1 ^3B1g -106.3157716290 2 ^3B1g -106.2978917303 3 ^3B1g -106.0820069886 1 ^1B1u -106.6126349877 2 ^1B1u -106.5730690740 3 ^1B1u -106.5023078006 1 ^3B1u -106.6727799718 2 ^3B1u -106.5884292862 3 ^3B1u -106.5095113402 1 ^1B2g -106.6589125006 2 ^1B2g -106.6176326489 3 ^1B2g -106.2513319655 1 ^3B2g -106.7007529017 2 ^3B2g -106.6266945253 3 ^3B2g -106.2613441323 1 ^1B3g -106.6589125006 2 ^1B3g -106.6176326489 3 ^1B3g -106.2513319655 1 ^3B3g -106.7007529017 2 ^3B3g -106.6266945253 3 ^3B3g -106.2613441323 1 ^1Au -106.3741772554 2 ^1Au -106.3736913913 3 ^1Au -106.0941781395 1 ^3Au -106.3990944746 2 ^3Au -106.3775490518 3 ^3Au -106.1331441660 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6428.734 1653.068 Date and time (Linux) : Wed Oct 9 08:58:54 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 47 minutes 9 seconds Total wall time used in DALTON: 27 minutes 33 seconds Date and time (Linux) : Wed Oct 9 08:58:54 2019 Host name : nazare024.cluster