************************************************************************ *************** 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 08:59:21 2019 Host name : nazare024.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ 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 1.000 ******************************************************************* *********** 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-pVDZ" 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 0.50000000 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 0.5000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 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: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.960630 0.000000 1.000000 0.000000 IC 1.960630 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 257763.57 MHz ( 8.598067 cm-1) @ Nuclear repulsion energy : 49.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 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: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.06 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 -16.348879 -1.433010 -0.191877 Huckel EHT eigenvalues for symmetry : 2 -0.789252 Huckel EHT eigenvalues for symmetry : 3 -0.789252 Huckel EHT eigenvalues for symmetry : 5 -15.543917 -0.747379 -0.012537 Huckel EHT eigenvalues for symmetry : 6 -0.228148 Huckel EHT eigenvalues for symmetry : 7 -0.228148 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:59:21 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 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -100.742862489 6.20D+00 -1.01D+02 2 1 1 0 2 0 1 0 Virial theorem: -V/T = 1.898018 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.039518966 1.94D+00 -3.30D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.835532 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -104.156689366 3.08D-01 -1.17D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.859828 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -104.162969585 5.23D-02 -6.28D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862098 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -104.163264920 9.41D-03 -2.95D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862361 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -104.163271600 7.68D-04 -6.68D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862315 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -104.163271650 1.11D-04 -5.00D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862316 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -104.163271651 6.34D-06 -8.55D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862315 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -104.163271651 5.13D-07 -3.58D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -104.163271650743 5.13D-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 -16.24011788 -1.48997563 -0.59125709 0.71250652 0.87190119 1.68314654 3.08204447 3.83768232 2 B3u -1.11332201 0.61127724 2.74855065 3 B2u -1.11332201 0.61127724 2.74855065 4 B1g 1.68314654 5 B1u -15.71614131 -0.55448946 0.60792147 1.66551651 2.71175329 2.81093227 4.73549077 14.12134132 6 B2g 0.52090085 1.41228839 4.55009393 7 B3g 0.52090085 1.41228839 4.55009393 8 Au 2.81093227 E(LUMO) : 0.52090085 au (symmetry 6) - E(HOMO) : -0.55448946 au (symmetry 5) ------------------------------------------ gap : 1.07539030 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.027 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -104.163271650743 @ Nuclear repulsion: 49.000000000000 @ Electronic energy: -153.163271650743 @ Final gradient norm: 0.000000512555 Date and time (Linux) : Wed Oct 9 08:59:21 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 0.6706 -0.1896 0.2185 -0.0039 -0.2300 0.0000 0.8770 2 N :s -0.0521 0.5071 0.4517 0.0367 -1.1049 0.0000 1.9978 3 N :s 0.0325 -0.1616 0.0846 0.4173 1.6344 -0.0000 -1.5530 4 N :pz -0.0538 -0.4727 1.0111 -0.5699 -0.0947 0.0000 0.9247 5 N :pz 0.0182 0.2120 -0.2163 1.9753 -0.6464 -0.0000 0.8147 6 N :dxx -0.0018 0.0105 -0.0119 -0.0034 -0.1194 -0.2740 0.3140 7 N :dyy -0.0018 0.0105 -0.0119 -0.0034 -0.1194 0.2740 0.3140 8 N :dzz 0.0173 0.0503 -0.0987 -0.0660 -0.2712 -0.0000 -0.6964 Orbital 8 1 N :s 0.9130 2 N :s 4.1640 3 N :s -1.6589 4 N :pz 1.2138 5 N :pz -0.3823 6 N :dxx -0.4374 7 N :dyy -0.4374 8 N :dzz -1.0783 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.7470 0.6009 0.6845 2 N :px -0.2854 -0.8882 -0.4590 3 N :dxz -0.0483 -0.0359 0.8947 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.7470 0.6009 0.6845 2 N :py -0.2854 -0.8882 -0.4590 3 N :dyz -0.0483 -0.0359 0.8947 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.5481 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7334 -0.0121 -0.0338 0.3601 0.0880 0.0000 0.0183 2 N :s 0.0449 0.5275 0.2434 1.4969 -0.0125 -0.0000 1.5818 3 N :s 0.0414 -0.6433 30.3592 -42.1389 14.9558 0.0000 29.2105 4 N :pz -0.0196 0.4014 0.1172 1.2232 0.3069 0.0000 -0.6809 5 N :pz -0.0054 0.1881 -7.8531 8.7684 -3.6969 -0.0000 -6.1616 6 N :dxx -0.0030 0.0067 -0.0587 0.2134 -0.4268 -0.6105 -1.0211 7 N :dyy -0.0030 0.0067 -0.0587 0.2134 -0.4268 0.6105 -1.0211 8 N :dzz -0.0005 0.0041 0.0016 0.1319 0.3763 0.0000 -0.7187 Orbital 8 1 N :s 4.4182 2 N :s 14.3119 3 N :s -4.7825 4 N :pz -5.0998 5 N :pz 1.5930 6 N :dxx -0.7022 7 N :dyy -0.7022 8 N :dzz 0.1151 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.3864 -0.8809 -3.1805 2 N :px 1.8020 2.0824 0.5715 3 N :dxz -0.0213 -0.4150 1.4964 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.3864 -0.8809 -3.1805 2 N :py 1.8020 2.0824 0.5715 3 N :dyz -0.0213 -0.4150 1.4964 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 1.2211 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 08:59:21 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -16.2401 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7161 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -104.3519770288926907 Iter. 1: Coupled cluster CC2 energy : -104.3519465354659985 Iter. 2: Coupled cluster CC2 energy : -104.3526228749260696 Iter. 3: Coupled cluster CC2 energy : -104.3526710254261189 Iter. 4: Coupled cluster CC2 energy : -104.3526665079408957 Iter. 5: Coupled cluster CC2 energy : -104.3526666761758719 Iter. 6: Coupled cluster CC2 energy : -104.3526667587764791 Iter. 7: Coupled cluster CC2 energy : -104.3526667583563068 CC2 energy converged to within 0.10D-07 is -104.352666758356 Final 2-norm of the CC vector function: 7.76807289D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1632716507 Total MP2 energy: -104.3519770289 Total CC2 energy: -104.3526667584 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8371278454 22.7794074347 2 0.9252867967 25.1783345288 3 1.0208062465 27.7775509776 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.515538912930850 @@ 1 2 -103.427379961678909 @@ 1 3 -103.331860511848973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6836 % Double Excitation Contribution : 2.3164 % ||T1||/||T2|| : 6.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.977340 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.051385 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056166 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.034272 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.035536 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.034272 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.035536 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.033805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197670 Printed all double excitations greater than 0.030440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1750 % Double Excitation Contribution : 2.8250 % ||T1||/||T2|| : 5.8650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.965671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.066547 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.057357 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.044980 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.035820 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.035409 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.035820 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.035409 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.041656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197155 Printed all double excitations greater than 0.033616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4026 % Double Excitation Contribution : 2.5974 % ||T1||/||T2|| : 6.1237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.977003 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.038992 | | 2 1 2 1 | 1 2 1 2 | 11 7 | 62 | 0.035363 | | 3 1 3 1 | 1 2 1 2 | 13 7 | 85 | 0.035363 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.036196 | | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.037832 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.037832 | | 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.032649 | | 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.032649 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.037808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197385 Printed all double excitations greater than 0.032233 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7130777271 19.4038320047 2 0.8837879834 24.0490943762 3 0.9648880852 26.2559404059 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.639589031217170 @@ 1 2 -103.468878774964637 @@ 1 3 -103.387778673160710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6840 % Double Excitation Contribution (+/-): 0.0990 % / 0.2171 % ||T1||/||T2|| : 17.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.535505 | | 5 5 | 1 1 | 15 | | 0.821743 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.016860 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.012333 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.012129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9028 % Double Excitation Contribution (+/-): 0.3253 % / 0.7719 % ||T1||/||T2|| : 9.4941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.813905 | | 5 5 | 1 1 | 15 | | 0.549169 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037967 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.022460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1705 % Double Excitation Contribution (+/-): 0.2515 % / 0.5780 % ||T1||/||T2|| : 10.9341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.203688 | | 1 1 | 2 2 | 7 | | 0.968288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.028231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018215 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7223142857 19.6551715493 2 0.7697168520 20.9450609921 3 1.3947803953 37.9539052250 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.630352472626214 @@ 2 2 -103.582949906376484 @@ 2 3 -102.957886363058833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8473 % Double Excitation Contribution : 2.1527 % ||T1||/||T2|| : 6.7420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979596 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.032738 | | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.032823 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.045926 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.036279 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.034835 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.035551 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.043862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4942 % Double Excitation Contribution : 2.5058 % ||T1||/||T2|| : 6.2375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.979411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.032345 | | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.041487 | | 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.033177 | | 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.049910 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.055176 | | 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.037022 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.032612 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039307 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.032431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1764 % Double Excitation Contribution : 2.8236 % ||T1||/||T2|| : 5.8665 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 | 5 | | 0.960803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.038116 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.061615 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.073754 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.043926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197156 Printed all double excitations greater than 0.033607 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6196358544 16.8611493056 2 0.7493197802 20.3900284364 3 1.3712550321 37.3137475296 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.733030903908656 @@ 2 2 -103.603346978111901 @@ 2 3 -102.981411726209359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5470 % Double Excitation Contribution (+/-): 0.1076 % / 0.3454 % ||T1||/||T2|| : 14.8242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.219884 | | 6 5 | 1 1 | 11 | | 0.963137 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.013956 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.015262 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.014555 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.015807 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.017073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199546 Printed all double excitations greater than 0.013461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2499 % Double Excitation Contribution (+/-): 0.2043 % / 0.5458 % ||T1||/||T2|| : 11.5025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.969230 | | 6 5 | 1 1 | 11 | | 0.210498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.019914 | | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.024052 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1998 % Double Excitation Contribution (+/-): 0.2090 % / 0.5912 % ||T1||/||T2|| : 11.1341 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 | 5 | | 0.778549 | | 1 2 | 2 1 | 6 | | 0.266246 | | 6 5 | 2 1 | 12 | | 0.537425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.025159 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.024345 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.017974 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.023037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017891 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7223142860 19.6551715559 2 0.7697168521 20.9450609954 3 1.3947803949 37.9539052135 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.630352472385880 @@ 3 2 -103.582949906254242 @@ 3 3 -102.957886363479517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8473 % Double Excitation Contribution : 2.1527 % ||T1||/||T2|| : 6.7420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979596 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.032738 | | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.032823 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.034835 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.035551 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.045926 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.036279 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.043862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4942 % Double Excitation Contribution : 2.5058 % ||T1||/||T2|| : 6.2375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.979411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.037022 | | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.041487 | | 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.033177 | | 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.049910 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.055176 | | 7 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.032345 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.032431 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039307 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.032612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1764 % Double Excitation Contribution : 2.8236 % ||T1||/||T2|| : 5.8665 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 | 6 | | 0.960803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.073754 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.038116 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.043926 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.061615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197156 Printed all double excitations greater than 0.033607 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6196358546 16.8611493107 2 0.7493197805 20.3900284430 3 1.3712550320 37.3137475260 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.733030903722238 @@ 3 2 -103.603346977867972 @@ 3 3 -102.981411726342657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5470 % Double Excitation Contribution (+/-): 0.1076 % / 0.3454 % ||T1||/||T2|| : 14.8242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.219884 | | 7 5 | 1 1 | 11 | | 0.963137 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.013956 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.014555 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.015807 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.015262 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.017073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199546 Printed all double excitations greater than 0.013461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2499 % Double Excitation Contribution (+/-): 0.2043 % / 0.5458 % ||T1||/||T2|| : 11.5025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.969230 | | 7 5 | 1 1 | 11 | | 0.210498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.019914 | | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.024052 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1998 % Double Excitation Contribution (+/-): 0.2090 % / 0.5912 % ||T1||/||T2|| : 11.1341 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 | 6 | | 0.778549 | | 1 3 | 2 1 | 7 | | 0.266246 | | 7 5 | 2 1 | 12 | | 0.537425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.024345 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.017974 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.025159 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.023037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017891 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.148 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2605654419 34.3017305600 2 1.2688973417 34.5284530882 3 1.6949829267 46.1228316488 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.092101316503886 @@ 4 2 -103.083769416649289 @@ 4 3 -102.657683831619238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7707 % Double Excitation Contribution : 2.2293 % ||T1||/||T2|| : 6.6224 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 | 5 | | 0.699138 | | 3 2 | 1 1 | 3 | | 0.699138 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035212 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.038073 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.032643 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.032359 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.038073 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.035212 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.032359 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.032643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8448 % Double Excitation Contribution : 2.1552 % ||T1||/||T2|| : 6.7380 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 | 5 | | -0.699441 | | 3 2 | 1 1 | 3 | | 0.699441 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.030645 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.038274 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.030645 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.032549 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.038274 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030645 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.032549 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.030645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0110 % Double Excitation Contribution : 1.9890 % ||T1||/||T2|| : 7.0197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.985524 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.051391 | | 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.028864 | | 7 1 2 5 | 1 5 1 1 | 3 23 | 735 | -0.030566 | | 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.028864 | | 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.035444 | | 4 1 5 5 | 1 4 1 1 | 9 22 | 732 | -0.030566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.889 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2446812079 33.8694985669 2 1.2709194712 34.5834780321 3 1.6842763199 45.8314900556 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.107985550462217 @@ 4 2 -103.081747287107191 @@ 4 3 -102.668390438492679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3231 % Double Excitation Contribution (+/-): 0.1921 % / 0.4848 % ||T1||/||T2|| : 12.1130 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 | 5 | | 0.704542 | | 3 2 | 1 1 | 3 | | 0.704542 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.016787 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.019021 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.016787 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.019021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2624 % Double Excitation Contribution (+/-): 0.1967 % / 0.5410 % ||T1||/||T2|| : 11.6003 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 | 5 | | -0.704488 | | 3 2 | 1 1 | 3 | | 0.704488 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.019297 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.019297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5044 % Double Excitation Contribution (+/-): 0.1279 % / 0.3677 % ||T1||/||T2|| : 14.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.992407 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.014268 | | 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.015160 | | 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.014268 | | 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.017638 | | 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.015160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014079 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7957694513 21.6539882829 2 0.9104746912 24.7752766368 3 1.0175081353 27.6878048070 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.556897307020051 @@ 5 2 -103.442192067116622 @@ 5 3 -103.335158623033749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9382 % Double Excitation Contribution : 3.0618 % ||T1||/||T2|| : 5.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.295369 | | 5 1 | 1 2 | 7 | | 0.933788 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.084805 | | 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.036408 | | 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.036408 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.085228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.034996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2952 % Double Excitation Contribution : 2.7048 % ||T1||/||T2|| : 5.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.940517 | | 5 1 | 1 2 | 7 | | 0.280801 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.038273 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.037705 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.037705 | | 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.038273 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.067583 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.040767 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.034340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5420 % Double Excitation Contribution : 2.4580 % ||T1||/||T2|| : 6.2995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.956595 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 14 12 | 267 | -0.034566 | | 5 5 1 5 | 5 1 1 1 | 5 15 | 327 | -0.034566 | | 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.066995 | | 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.042980 | | 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.042980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.031356 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7166347326 19.5006230465 2 0.8866789549 24.1277617139 3 0.9712601623 26.4293334440 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.636032025774398 @@ 5 2 -103.465987803410414 @@ 5 3 -103.381406596061012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5727 % Double Excitation Contribution (+/-): 0.1081 % / 0.3192 % ||T1||/||T2|| : 15.2652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.541138 | | 5 1 | 1 2 | 7 | | 0.815991 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.020718 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.014588 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.014588 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.014842 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.013282 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014670 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199572 Printed all double excitations greater than 0.013074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9098 % Double Excitation Contribution (+/-): 0.3075 % / 0.7827 % ||T1||/||T2|| : 9.5252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.812431 | | 5 1 | 1 2 | 7 | | 0.551733 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029044 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.021803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4037 % Double Excitation Contribution (+/-): 0.1388 % / 0.4575 % ||T1||/||T2|| : 12.9108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.210013 | | 1 5 | 2 1 | 20 | | 0.969058 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.016427 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.016427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015445 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6700166807 18.2320813258 2 0.7691188799 20.9287893429 3 1.3252809833 36.0627300233 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.682650077648930 @@ 6 2 -103.583547878501932 @@ 6 3 -103.027385775034148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4620 % Double Excitation Contribution : 2.5380 % ||T1||/||T2|| : 6.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.964792 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.037227 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.032506 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.032098 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041908 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.059093 | | 5 1 2 1 | 5 5 1 1 | 11 5 | 370 | 0.033738 | | 8 1 3 1 | 1 5 1 1 | 13 5 | 372 | 0.032993 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.040765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0367 % Double Excitation Contribution : 1.9633 % ||T1||/||T2|| : 7.0665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.977583 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.033934 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.033335 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.034144 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.034083 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056422 | | 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.030677 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.036094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7361 % Double Excitation Contribution : 3.2639 % ||T1||/||T2|| : 5.4441 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 | 7 | | 0.973452 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.079720 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.049856 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.044072 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.080047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196709 Printed all double excitations greater than 0.036132 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6197868200 16.8652572872 2 0.7594357280 20.6652973783 3 1.3095734906 35.6353074040 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.732879938358920 @@ 6 2 -103.593231030322457 @@ 6 3 -103.043093267751900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3692 % Double Excitation Contribution (+/-): 0.1668 % / 0.4640 % ||T1||/||T2|| : 12.5513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.205904 | | 6 1 | 1 2 | 4 | | 0.961378 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016073 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023141 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.017446 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.018484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4381 % Double Excitation Contribution (+/-): 0.1384 % / 0.4234 % ||T1||/||T2|| : 13.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.974050 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.016712 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.016606 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.016470 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.016870 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.017606 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.018628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.014992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9823 % Double Excitation Contribution (+/-): 0.3012 % / 0.7166 % ||T1||/||T2|| : 9.8619 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 | 7 | | 0.977297 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.032525 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.039516 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.025766 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.021868 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.030203 | | 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.020693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020177 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6700166811 18.2320813352 2 0.7691188799 20.9287893454 3 1.3252809828 36.0627300092 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.682650077302924 @@ 7 2 -103.583547878409746 @@ 7 3 -103.027385775552915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4620 % Double Excitation Contribution : 2.5380 % ||T1||/||T2|| : 6.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.964792 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.032506 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.032098 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.037227 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041908 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.059093 | | 5 1 3 1 | 4 5 1 1 | 11 5 | 475 | 0.032993 | | 5 1 3 1 | 6 5 1 1 | 13 5 | 477 | 0.033738 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.040765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0367 % Double Excitation Contribution : 1.9633 % ||T1||/||T2|| : 7.0665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.977583 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.034083 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.033934 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.034144 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.033335 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056422 | | 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.030677 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.036094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7361 % Double Excitation Contribution : 3.2639 % ||T1||/||T2|| : 5.4441 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 | 8 | | 0.973452 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.079720 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.044072 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.049856 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.080047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196709 Printed all double excitations greater than 0.036132 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6197868202 16.8652572934 2 0.7594357282 20.6652973838 3 1.3095734902 35.6353073931 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.732879938132854 @@ 7 2 -103.593231030118687 @@ 7 3 -103.043093268152873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3692 % Double Excitation Contribution (+/-): 0.1668 % / 0.4640 % ||T1||/||T2|| : 12.5513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.205904 | | 7 1 | 1 2 | 4 | | 0.961378 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016073 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023141 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.017446 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.018484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4381 % Double Excitation Contribution (+/-): 0.1384 % / 0.4234 % ||T1||/||T2|| : 13.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.974050 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.016870 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.016712 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.016470 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.016606 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.017606 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.018628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.014992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9823 % Double Excitation Contribution (+/-): 0.3012 % / 0.7166 % ||T1||/||T2|| : 9.8619 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 | 8 | | 0.977297 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.032525 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.039516 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.020693 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.021868 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.025766 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.030203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020177 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1662545356 31.7354002541 2 1.1665198449 31.7426196871 3 1.7303426232 47.0850179356 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.186412222782437 @@ 8 2 -103.186146913492863 @@ 8 3 -102.622324135125069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6252 % Double Excitation Contribution : 2.3748 % ||T1||/||T2|| : 6.4116 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 | 6 | | 0.691634 | | 7 2 | 1 1 | 3 | | 0.691563 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.040912 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.031796 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.032539 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.040916 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032543 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.031798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.030821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9076 % Double Excitation Contribution : 2.0924 % ||T1||/||T2|| : 6.8406 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 | 6 | | 0.691026 | | 7 2 | 1 1 | 3 | | -0.690857 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.040520 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.031411 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032290 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.040530 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032298 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.031417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0432 % Double Excitation Contribution : 1.9568 % ||T1||/||T2|| : 7.0783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.988525 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.030482 | | 5 2 1 3 | 1 1 1 1 | 1 5 | 93 | -0.032369 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.030482 | | 1 2 5 3 | 4 1 1 1 | 22 5 | 114 | -0.032369 | | 1 2 5 3 | 2 2 1 1 | 20 6 | 135 | -0.038821 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.031808 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.033109 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.031820 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.033108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027977 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1388285245 30.9891005301 2 1.1661730704 31.7331834727 3 1.6984099924 46.2160868502 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.213838233833272 @@ 8 2 -103.186493688002315 @@ 8 3 -102.654256765919229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.1971 % / 0.4565 % ||T1||/||T2|| : 12.3283 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 | 6 | | 0.690637 | | 7 2 | 1 1 | 3 | | 0.690637 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.019620 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.019620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1903 % Double Excitation Contribution (+/-): 0.2364 % / 0.5732 % ||T1||/||T2|| : 11.0683 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 | 6 | | -0.695224 | | 7 2 | 1 1 | 3 | | 0.695224 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.020365 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.020365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5283 % Double Excitation Contribution (+/-): 0.0998 % / 0.3719 % ||T1||/||T2|| : 14.5262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.986069 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 2 1 1 | 17 4 | (-) 86 | -0.014713 | | 5 2 1 3 | 1 1 1 1 | 1 5 | (-) 93 | 0.015729 | | 6 2 2 3 | 3 1 1 1 | 15 5 | (-) 107 | -0.014713 | | 1 2 5 3 | 4 1 1 1 | 22 5 | (-) 114 | 0.015729 | | 1 2 5 3 | 2 2 1 1 | 20 6 | (-) 135 | 0.016973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013736 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -104.3526667583563068 Iter. 1: Coupled cluster CCSD energy : -104.3654313778706353 Iter. 2: Coupled cluster CCSD energy : -104.3682853745867050 Iter. 3: Coupled cluster CCSD energy : -104.3683409468279422 Iter. 4: Coupled cluster CCSD energy : -104.3683420536532793 Iter. 5: Coupled cluster CCSD energy : -104.3683407326108181 Iter. 6: Coupled cluster CCSD energy : -104.3683412059281039 Iter. 7: Coupled cluster CCSD energy : -104.3683412062835316 CCSD energy converged to within 0.10D-07 is -104.368341206284 Final 2-norm of the CC vector function: 2.45583933D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1632716507 Total RSTAR energy: -104.3526667584 Total CCSD energy: -104.3683412063 +--------------------------------------------+ ! 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: 1001 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 0.8319891032 22.6395751455 2 0.9183806194 24.9904078866 3 1.0118758483 27.5345424821 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.536352103090763 @@ 1 2 -103.449960586843773 @@ 1 3 -103.356465357938959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5338 % Double Excitation Contribution : 3.4662 % ||T1||/||T2|| : 5.2773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.969502 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072609 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.070020 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.037827 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.037827 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.042034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196503 Printed all double excitations greater than 0.037235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9494 % Double Excitation Contribution : 4.0506 % ||T1||/||T2|| : 4.8670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.957183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.090493 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.068188 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063328 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.051506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195908 Printed all double excitations greater than 0.040252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2065 % Double Excitation Contribution : 3.7935 % ||T1||/||T2|| : 5.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.970651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.052650 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.049259 | | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.053203 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.053203 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.046385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038954 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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 0.7119932854 19.3743228428 2 0.8809340230 23.9714341647 3 0.9567918952 26.0356318706 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.656347920926208 @@ 1 2 -103.487407183239824 @@ 1 3 -103.411549311035841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5364 % Double Excitation Contribution (+/-): 0.1299 % / 0.3336 % ||T1||/||T2|| : 14.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.540019 | | 5 5 | 1 1 | 15 | | 0.818194 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.023052 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.014751 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.015243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6277 % Double Excitation Contribution (+/-): 0.3050 % / 1.0672 % ||T1||/||T2|| : 8.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.809653 | | 5 5 | 1 1 | 15 | | 0.552530 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.051748 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.024921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7667 % Double Excitation Contribution (+/-): 0.3419 % / 0.8914 % ||T1||/||T2|| : 8.9489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.201992 | | 1 1 | 2 2 | 7 | | 0.967160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.038185 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.023055 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.024253 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.024546 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.024253 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.024546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022211 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.7183629643 19.5476506244 2 0.7607337128 20.7006173401 3 1.3813020057 37.5871395882 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.649978241962117 @@ 2 2 -103.607607493497113 @@ 2 3 -102.987039200543720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7270 % Double Excitation Contribution : 3.2730 % ||T1||/||T2|| : 5.4362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.977176 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.043803 | | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.042549 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.040513 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.039189 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.057801 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.042357 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.039501 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039422 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1950 % Double Excitation Contribution : 3.8050 % ||T1||/||T2|| : 5.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.976084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.057271 | | 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.042461 | | 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.072103 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.070261 | | 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.042416 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9800 % Double Excitation Contribution : 7.0200 % ||T1||/||T2|| : 3.6394 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 | 5 | | 0.915425 | | 6 5 | 2 1 | 12 | | -0.249802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.074566 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.090056 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.125166 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.062416 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.081601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192852 Printed all double excitations greater than 0.052991 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.6179349017 16.8148640273 2 0.7417622729 20.1843781995 3 1.3597422280 37.0004681924 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.750406304568315 @@ 2 2 -103.626578933414933 @@ 2 3 -103.008598978292312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3606 % Double Excitation Contribution (+/-): 0.1077 % / 0.5317 % ||T1||/||T2|| : 12.4658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.233674 | | 6 5 | 1 1 | 11 | | 0.959066 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017965 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.017361 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017154 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.017609 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018459 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.022296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.2313 % / 0.8322 % ||T1||/||T2|| : 9.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.964351 | | 6 5 | 1 1 | 11 | | 0.224624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.028431 | | 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.021941 | | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.033408 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3254 % Double Excitation Contribution (+/-): 0.3118 % / 1.3628 % ||T1||/||T2|| : 7.6626 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 | 5 | | 0.727504 | | 1 2 | 2 1 | 6 | | 0.265586 | | 6 5 | 2 1 | 12 | | 0.595895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.032930 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.028726 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.029635 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.063775 | | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.029569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025881 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.7183629644 19.5476506267 2 0.7607337130 20.7006173450 3 1.3813020059 37.5871395916 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.649978241876724 @@ 3 2 -103.607607493316209 @@ 3 3 -102.987039200418309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7270 % Double Excitation Contribution : 3.2730 % ||T1||/||T2|| : 5.4362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.977176 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.043803 | | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.042549 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.040513 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.039189 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.039501 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039422 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.057801 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.042357 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1950 % Double Excitation Contribution : 3.8050 % ||T1||/||T2|| : 5.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.976084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.042416 | | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.057271 | | 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.042461 | | 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.072103 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.070261 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9800 % Double Excitation Contribution : 7.0200 % ||T1||/||T2|| : 3.6394 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 | 6 | | 0.915425 | | 7 5 | 2 1 | 12 | | -0.249802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.090056 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.074566 | | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.125166 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.062416 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.081601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192852 Printed all double excitations greater than 0.052991 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.6179349017 16.8148640279 2 0.7417622731 20.1843782049 3 1.3597422281 37.0004681948 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.750406304547283 @@ 3 2 -103.626578933214219 @@ 3 3 -103.008598978201690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3606 % Double Excitation Contribution (+/-): 0.1077 % / 0.5317 % ||T1||/||T2|| : 12.4658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.233674 | | 7 5 | 1 1 | 11 | | 0.959066 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017965 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.017361 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.017609 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018459 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017154 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.022296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.2313 % / 0.8322 % ||T1||/||T2|| : 9.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.964351 | | 7 5 | 1 1 | 11 | | 0.224624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.028431 | | 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.021941 | | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.033408 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3254 % Double Excitation Contribution (+/-): 0.3118 % / 1.3628 % ||T1||/||T2|| : 7.6626 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 | 6 | | 0.727504 | | 1 3 | 2 1 | 7 | | 0.265586 | | 7 5 | 2 1 | 12 | | 0.595895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.028726 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.032930 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.029635 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.063775 | | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.029569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025881 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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 1.2501003572 34.0169611211 2 1.2565869650 34.1934706978 3 1.3686817235 37.2437242398 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.118240849072052 @@ 4 2 -103.111754241285453 @@ 4 3 -102.999659482766276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4013 % Double Excitation Contribution : 3.5987 % ||T1||/||T2|| : 5.1757 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 | 5 | | 0.694230 | | 3 2 | 1 1 | 3 | | 0.694230 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.045570 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043199 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.045570 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196368 Printed all double excitations greater than 0.037940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2428 % Double Excitation Contribution : 3.7572 % ||T1||/||T2|| : 5.0612 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 | 5 | | -0.693693 | | 3 2 | 1 1 | 3 | | 0.693693 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.045824 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043555 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.045824 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043555 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.039126 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.039126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.038767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6975 % Double Excitation Contribution : 99.3025 % ||T1||/||T2|| : 0.0838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.072523 | | 8 5 | 1 1 | 7 | | 0.038712 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.724604 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.584552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.016703 Printed all double excitations greater than 0.199301 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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 1.2339090680 33.5763737284 2 1.2586354824 34.2492136917 3 1.3383508467 36.4183790985 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.134432138322708 @@ 4 2 -103.109705723889192 @@ 4 3 -103.029990359538559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.5764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9130 % Double Excitation Contribution (+/-): 0.2396 % / 0.8474 % ||T1||/||T2|| : 9.5392 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 | 5 | | 0.703100 | | 3 2 | 1 1 | 3 | | 0.703100 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.023567 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022319 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.023567 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7906 % Double Excitation Contribution (+/-): 0.2475 % / 0.9619 % ||T1||/||T2|| : 9.0379 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 | 5 | | -0.702813 | | 3 2 | 1 1 | 3 | | 0.702813 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.023419 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022285 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.023419 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.022285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0640 % Double Excitation Contribution (+/-): 4.5586 % / 95.3774 % ||T1||/||T2|| : 0.0253 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 | 5 | | -0.017857 | | 3 2 | 1 1 | 3 | | 0.017857 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.680191 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.549265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8746 Printed all single excitations greater than 0.005061 Printed all double excitations greater than 0.199936 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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 0.7887702469 21.4635302413 2 0.9076998530 24.6997694469 3 1.0104153975 27.4948015938 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.579570959402133 @@ 5 2 -103.460641353300176 @@ 5 3 -103.357925808754786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3419 % Double Excitation Contribution : 4.6581 % ||T1||/||T2|| : 4.5242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.303968 | | 5 1 | 1 2 | 7 | | 0.922594 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.110502 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.108179 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.049974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9369 % Double Excitation Contribution : 4.0631 % ||T1||/||T2|| : 4.8592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.929525 | | 5 1 | 1 2 | 7 | | 0.293167 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.041133 | | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.040784 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.040784 | | 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.041133 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.095946 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.049447 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.052200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7900 % Double Excitation Contribution : 4.2100 % ||T1||/||T2|| : 4.7700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.948034 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.082347 | | 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.073278 | | 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.073278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041036 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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 0.7146208362 19.4458221381 2 0.8844045512 24.0658720390 3 0.9659903790 26.2859353461 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.653720370089530 @@ 5 2 -103.483936655111648 @@ 5 3 -103.402350827282874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4086 % Double Excitation Contribution (+/-): 0.1118 % / 0.4795 % ||T1||/||T2|| : 12.9652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.532547 | | 5 1 | 1 2 | 7 | | 0.821308 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.025995 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.015806 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.019916 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.016968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6537 % Double Excitation Contribution (+/-): 0.2749 % / 1.0715 % ||T1||/||T2|| : 8.5601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.817854 | | 5 1 | 1 2 | 7 | | 0.541318 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.035672 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.024050 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.024236 | | 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.032884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0560 % Double Excitation Contribution (+/-): 0.1385 % / 0.8054 % ||T1||/||T2|| : 10.2439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.207015 | | 1 5 | 2 1 | 20 | | 0.968004 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.019967 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.024426 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.024426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019431 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.6652988612 18.1037029278 2 0.7641329972 20.7931165743 3 1.3164690059 35.8229439208 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.703042345036252 @@ 6 2 -103.604208209084362 @@ 6 3 -103.051872200354978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3700 % Double Excitation Contribution : 3.6300 % ||T1||/||T2|| : 5.1525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.956812 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.045334 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053380 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.077804 | | 6 1 1 1 | 1 1 1 2 | 1 6 | 375 | 0.039548 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.040305 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9027 % Double Excitation Contribution : 3.0973 % ||T1||/||T2|| : 5.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.968818 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.038014 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.038086 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.038636 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037858 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064585 | | 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.045029 | | 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.037567 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.046861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7471 % Double Excitation Contribution : 5.2529 % ||T1||/||T2|| : 4.2470 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 | 7 | | 0.957906 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057310 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.088022 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.067927 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.098011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194676 Printed all double excitations greater than 0.045839 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.6166360624 16.7795208109 2 0.7551815756 20.5495360025 3 1.3026199217 35.4460911700 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.751705143913327 @@ 6 2 -103.613159630663191 @@ 6 3 -103.065721284542761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1664 % Double Excitation Contribution (+/-): 0.1647 % / 0.6689 % ||T1||/||T2|| : 10.9071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.208538 | | 6 1 | 1 2 | 4 | | 0.959833 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020110 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.030807 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.018438 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.023674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1786 % Double Excitation Contribution (+/-): 0.1369 % / 0.6845 % ||T1||/||T2|| : 10.9884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.972357 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.018964 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.019441 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.019493 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019083 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021782 | | 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.018462 | | 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.019306 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.028950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5218 % Double Excitation Contribution (+/-): 0.2885 % / 1.1898 % ||T1||/||T2|| : 8.1638 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 | 7 | | 0.972429 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.031845 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.045982 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.043724 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.036166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024317 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.6652988613 18.1037029302 2 0.7641329973 20.7931165767 3 1.3164690061 35.8229439250 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.703042344951683 @@ 7 2 -103.604208208996511 @@ 7 3 -103.051872200201160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3700 % Double Excitation Contribution : 3.6300 % ||T1||/||T2|| : 5.1525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.956812 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.045334 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053380 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.077804 | | 7 1 1 1 | 1 1 1 2 | 1 6 | 480 | 0.039548 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.040305 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9027 % Double Excitation Contribution : 3.0973 % ||T1||/||T2|| : 5.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.968818 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037858 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.038014 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.038636 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.038086 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064585 | | 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.045029 | | 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.037567 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.046861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7471 % Double Excitation Contribution : 5.2529 % ||T1||/||T2|| : 4.2470 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 | 8 | | 0.957906 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057310 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.088022 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.067927 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.098011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194676 Printed all double excitations greater than 0.045839 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.6166360624 16.7795208118 2 0.7551815757 20.5495360049 3 1.3026199219 35.4460911738 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.751705143877700 @@ 7 2 -103.613159630573691 @@ 7 3 -103.065721284404006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1664 % Double Excitation Contribution (+/-): 0.1647 % / 0.6689 % ||T1||/||T2|| : 10.9071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.208538 | | 7 1 | 1 2 | 4 | | 0.959833 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020110 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.030807 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.018438 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.023674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1786 % Double Excitation Contribution (+/-): 0.1369 % / 0.6845 % ||T1||/||T2|| : 10.9884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.972357 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019083 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.018964 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.019493 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.019441 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021782 | | 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.018462 | | 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.019306 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.028950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5218 % Double Excitation Contribution (+/-): 0.2885 % / 1.1898 % ||T1||/||T2|| : 8.1638 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 | 8 | | 0.972429 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.031845 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.045982 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.043724 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.036166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024317 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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 1.1585084853 31.5246195038 2 1.1623170540 31.6282559291 3 1.4269172581 38.8283937471 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.209832720991741 @@ 8 2 -103.206024152323977 @@ 8 3 -102.941423948142244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9979 % Double Excitation Contribution : 4.0021 % ||T1||/||T2|| : 4.8976 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 | 6 | | 0.685663 | | 7 2 | 1 1 | 3 | | 0.685662 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.062640 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041458 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.062640 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041458 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.045836 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.045836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1980 % Double Excitation Contribution : 2.8020 % ||T1||/||T2|| : 5.8897 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 | 6 | | 0.688459 | | 7 2 | 1 1 | 3 | | -0.688459 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.045496 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038579 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.045497 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0151 % Double Excitation Contribution : 99.9849 % ||T1||/||T2|| : 0.0123 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 | 6 | | 0.008419 | | 7 2 | 1 1 | 3 | | -0.008419 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.412090 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.512030 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.412089 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.512029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.002462 Printed all double excitations greater than 0.199985 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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 1.1353437486 30.8942749545 2 1.1573487034 31.4930602340 3 1.3561960519 36.9039718321 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.232997457647883 @@ 8 2 -103.210992502849450 @@ 8 3 -103.012145154389415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1801 % Double Excitation Contribution (+/-): 0.1920 % / 0.6279 % ||T1||/||T2|| : 10.9986 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 | 6 | | 0.690077 | | 7 2 | 1 1 | 3 | | 0.690077 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.022572 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.019090 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.022572 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.019090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6859 % Double Excitation Contribution (+/-): 0.2650 % / 1.0491 % ||T1||/||T2|| : 8.6658 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 | 6 | | -0.693157 | | 7 2 | 1 1 | 3 | | 0.693157 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.034868 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.034868 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.023102 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.023102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4649 % Double Excitation Contribution (+/-): 0.5107 % / 97.0244 % ||T1||/||T2|| : 0.1590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.137839 | | 8 1 | 1 2 | 2 | | -0.073369 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.640688 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.640688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.031400 Printed all double excitations greater than 0.197520 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -104.3683412062835316 Iter. 1: Coupled cluster CC3 energy : -104.3714475603072174 Iter. 2: Coupled cluster CC3 energy : -104.3715830531356943 Iter. 3: Coupled cluster CC3 energy : -104.3716388723205881 Iter. 4: Coupled cluster CC3 energy : -104.3716404933240653 Iter. 5: Coupled cluster CC3 energy : -104.3716400261460393 Iter. 6: Coupled cluster CC3 energy : -104.3716400135848801 Iter. 7: Coupled cluster CC3 energy : -104.3716400218447973 CC3 energy converged to within 0.10D-07 is -104.371640021845 Final 2-norm of the CC vector function: 4.62116008D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.1632716507 Total RSTAR energy: -104.3683412063 Total CC3 energy: -104.3716400218 +--------------------------------------------+ ! 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: 1001 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= 1.011876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8329746069 22.6663920666 2 0.9185519135 24.9950690357 3 1.0121251166 27.5413254173 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.538665414905978 @@ 1 2 -103.453088108319051 @@ 1 3 -103.359514905209878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0781 % Double Excitation Contribution : 3.9219 % ||T1||/||T2|| : 4.9495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.966958 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077918 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076930 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040236 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039822 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040236 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039822 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2839 % Double Excitation Contribution : 4.7161 % ||T1||/||T2|| : 4.4949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.953811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.098423 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.074697 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.066718 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.043773 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.043773 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4856 % Double Excitation Contribution : 4.5144 % ||T1||/||T2|| : 4.5990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.967421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.057970 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.054317 | | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.062341 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.062341 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.049786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042494 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= 1.012125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832975 22.666399 2 0.918552 24.995074 3 1.012125 27.541331 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -103.359514701090831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0781 % Double Excitation Contribution : 3.9219 % ||T1||/||T2|| : 4.9495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.966958 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077918 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076930 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040236 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039822 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040236 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039822 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2839 % Double Excitation Contribution : 4.7161 % ||T1||/||T2|| : 4.4949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.953811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.098423 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.074697 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.066718 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.043773 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.043773 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4856 % Double Excitation Contribution : 4.5144 % ||T1||/||T2|| : 4.5990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.967421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.057970 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.054317 | | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.062341 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.062341 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.049786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042494 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= 0.918552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832934 22.665285 2 0.918548 24.994956 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -103.453092272901799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0905 % Double Excitation Contribution : 3.9095 % ||T1||/||T2|| : 4.9577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.967007 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077768 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076726 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040116 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039776 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040116 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039776 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196052 Printed all double excitations greater than 0.039545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3022 % Double Excitation Contribution : 4.6978 % ||T1||/||T2|| : 4.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.953895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.098184 | | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.074464 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.066624 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.043676 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.043676 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195246 Printed all double excitations greater than 0.043349 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.832934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.832900 22.664360 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -103.538740076233921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1013 % Double Excitation Contribution : 3.8987 % ||T1||/||T2|| : 4.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.967065 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077625 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076543 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040016 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039740 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040016 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039740 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039490 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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= 0.956792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7138301501 19.4243064752 2 0.8818219582 23.9955961106 3 0.9578469869 26.0643423736 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -103.657809871738621 @@ 1 2 -103.489818063598477 @@ 1 3 -103.413793034993745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4870 % Double Excitation Contribution (+/-): 0.1499 % / 0.3631 % ||T1||/||T2|| : 13.9266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.539703 | | 5 5 | 1 1 | 15 | | 0.817872 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025391 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015058 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3618 % Double Excitation Contribution (+/-): 0.3596 % / 1.2786 % ||T1||/||T2|| : 7.7487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.805751 | | 5 5 | 1 1 | 15 | | 0.555159 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.057840 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.028387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5251 % Double Excitation Contribution (+/-): 0.4218 % / 1.0531 % ||T1||/||T2|| : 8.1732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.209409 | | 1 1 | 2 2 | 7 | | 0.964530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.042197 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.025518 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.028553 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028476 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.028553 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024289 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= 0.957847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713831 19.424330 2 0.881824 23.995643 3 0.957849 26.064386 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -103.413791444832555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4870 % Double Excitation Contribution (+/-): 0.1499 % / 0.3631 % ||T1||/||T2|| : 13.9266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.539703 | | 5 5 | 1 1 | 15 | | 0.817872 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025391 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015058 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3618 % Double Excitation Contribution (+/-): 0.3596 % / 1.2786 % ||T1||/||T2|| : 7.7487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.805750 | | 5 5 | 1 1 | 15 | | 0.555160 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.057840 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.028387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5251 % Double Excitation Contribution (+/-): 0.4218 % / 1.0531 % ||T1||/||T2|| : 8.1732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.209411 | | 1 1 | 2 2 | 7 | | 0.964530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.042197 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.025518 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.028553 | | 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028476 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.028553 | | 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024289 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= 0.881824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713792 19.423266 2 0.881821 23.995584 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -103.489818524506703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4880 % Double Excitation Contribution (+/-): 0.1494 % / 0.3625 % ||T1||/||T2|| : 13.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.539719 | | 5 5 | 1 1 | 15 | | 0.817872 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025346 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015052 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3674 % Double Excitation Contribution (+/-): 0.3585 % / 1.2741 % ||T1||/||T2|| : 7.7623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.805808 | | 5 5 | 1 1 | 15 | | 0.555120 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.057688 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.028310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025554 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.713792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.713715 19.421165 Converged root to diff. 0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -103.657925302870964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4902 % Double Excitation Contribution (+/-): 0.1484 % / 0.3614 % ||T1||/||T2|| : 13.9696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.539706 | | 5 5 | 1 1 | 15 | | 0.817905 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025234 | | 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015040 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014280 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.381302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7197960224 19.5866461173 2 0.7623483204 20.7445530496 3 1.3767199136 37.4624545197 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.651843999481613 @@ 2 2 -103.609291701394881 @@ 2 3 -102.994920108198798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2808 % Double Excitation Contribution : 3.7192 % ||T1||/||T2|| : 5.0880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.975126 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.049013 | | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043943 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044898 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042934 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064174 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044324 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.044433 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041470 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196246 Printed all double excitations greater than 0.038570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5615 % Double Excitation Contribution : 4.4385 % ||T1||/||T2|| : 4.6400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.972270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 | | 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043783 | | 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.079003 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.077818 | | 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.046741 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195511 Printed all double excitations greater than 0.042136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4936 % Double Excitation Contribution : 20.5064 % ||T1||/||T2|| : 1.9689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.796147 | | 6 5 | 2 1 | 12 | | -0.366505 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.326114 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137580 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.130692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.178318 Printed all double excitations greater than 0.090568 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= 1.376720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719793 19.586565 2 0.762344 20.744430 3 1.376737 37.462924 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -102.994902854937095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2809 % Double Excitation Contribution : 3.7191 % ||T1||/||T2|| : 5.0881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.975126 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.049009 | | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043944 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044894 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042935 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064171 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044323 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.044432 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041470 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196246 Printed all double excitations greater than 0.038570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5615 % Double Excitation Contribution : 4.4385 % ||T1||/||T2|| : 4.6401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.972271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 | | 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043782 | | 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.079003 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.077819 | | 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.046741 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195511 Printed all double excitations greater than 0.042136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5396 % Double Excitation Contribution : 20.4604 % ||T1||/||T2|| : 1.9717 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 | 5 | | 0.796443 | | 6 5 | 2 1 | 12 | | -0.366465 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.325658 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137218 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.130556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.178370 Printed all double excitations greater than 0.090466 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= 0.762344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719571 19.580517 2 0.762036 20.736047 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= 0.762036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719571 19.580514 2 0.762036 20.736042 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -103.609604486464818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3529 % Double Excitation Contribution : 3.6471 % ||T1||/||T2|| : 5.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.975539 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.048043 | | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043798 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044030 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042375 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.063171 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044109 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.043638 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041239 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6768 % Double Excitation Contribution : 4.3232 % ||T1||/||T2|| : 4.7044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.973086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.062593 | | 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043596 | | 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.077588 | | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076500 | | 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.045934 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041584 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.719571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719560 19.580214 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -103.652080362643630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3567 % Double Excitation Contribution : 3.6433 % ||T1||/||T2|| : 5.1427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.975559 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.047995 | | 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043786 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.043988 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042344 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.063121 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044097 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.043600 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041225 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038175 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 1.359742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6199242890 16.8689980097 2 0.7434015571 20.2289853924 3 1.3563175150 36.9072770116 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -103.751715732820827 @@ 2 2 -103.628238464748961 @@ 2 3 -103.015322506837691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2854 % Double Excitation Contribution (+/-): 0.1211 % / 0.5935 % ||T1||/||T2|| : 11.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.231732 | | 6 5 | 1 1 | 11 | | 0.958840 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019761 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019113 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017859 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019586 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019320 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7498 % Double Excitation Contribution (+/-): 0.2758 % / 0.9743 % ||T1||/||T2|| : 8.8876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.964315 | | 6 5 | 1 1 | 11 | | 0.220566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 | | 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 | | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.037037 | | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8849 % Double Excitation Contribution (+/-): 0.5980 % / 2.5171 % ||T1||/||T2|| : 5.5769 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 | 5 | | 0.669711 | | 1 2 | 2 1 | 6 | | 0.254813 | | 6 5 | 2 1 | 12 | | 0.652186 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 | | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042734 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 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= 1.356318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619920 16.868895 2 0.743395 20.228815 3 1.356316 36.907233 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.015324116645218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2854 % Double Excitation Contribution (+/-): 0.1211 % / 0.5935 % ||T1||/||T2|| : 11.7875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.231732 | | 6 5 | 1 1 | 11 | | 0.958840 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019761 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019114 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017859 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019586 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019320 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7498 % Double Excitation Contribution (+/-): 0.2758 % / 0.9743 % ||T1||/||T2|| : 8.8876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.964314 | | 6 5 | 1 1 | 11 | | 0.220568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 | | 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 | | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.037037 | | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8850 % Double Excitation Contribution (+/-): 0.5980 % / 2.5171 % ||T1||/||T2|| : 5.5769 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 | 5 | | 0.669711 | | 1 2 | 2 1 | 6 | | 0.254813 | | 6 5 | 2 1 | 12 | | 0.652187 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 | | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042733 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 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= 0.743395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619631 16.861019 2 0.743150 20.222152 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= 0.743150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619631 16.861014 2 0.743150 20.222144 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -103.628489890284996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2978 % Double Excitation Contribution (+/-): 0.1187 % / 0.5835 % ||T1||/||T2|| : 11.8916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.232103 | | 6 5 | 1 1 | 11 | | 0.958867 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019424 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018771 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017778 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019287 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019227 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7832 % Double Excitation Contribution (+/-): 0.2679 % / 0.9489 % ||T1||/||T2|| : 9.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.964287 | | 6 5 | 1 1 | 11 | | 0.221409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031216 | | 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022659 | | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.036288 | | 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.022643 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022062 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619590 16.859896 Converged root to diff. 0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -103.752050226370770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2997 % Double Excitation Contribution (+/-): 0.1183 % / 0.5820 % ||T1||/||T2|| : 11.9078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.232089 | | 6 5 | 1 1 | 11 | | 0.958888 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019374 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018723 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017763 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019244 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019210 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016737 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.381302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7197960223 19.5866461169 2 0.7623483204 20.7445530492 3 1.3767199137 37.4624545208 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.651843999496776 @@ 3 2 -103.609291701408168 @@ 3 3 -102.994920108160997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2808 % Double Excitation Contribution : 3.7192 % ||T1||/||T2|| : 5.0880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.975126 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.049013 | | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043943 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044898 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042934 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.044433 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041470 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.064174 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044324 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196246 Printed all double excitations greater than 0.038570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5615 % Double Excitation Contribution : 4.4385 % ||T1||/||T2|| : 4.6400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.972270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.046741 | | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 | | 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043783 | | 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.079003 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.077818 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195511 Printed all double excitations greater than 0.042136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4936 % Double Excitation Contribution : 20.5064 % ||T1||/||T2|| : 1.9689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.796147 | | 7 5 | 2 1 | 12 | | -0.366505 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.326114 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137580 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.130692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.178318 Printed all double excitations greater than 0.090568 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= 1.376720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719793 19.586565 2 0.762344 20.744430 3 1.376737 37.462924 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -102.994902854898982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2809 % Double Excitation Contribution : 3.7191 % ||T1||/||T2|| : 5.0881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.975126 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.049009 | | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043944 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044894 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042935 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.044432 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041470 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.064171 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044323 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196246 Printed all double excitations greater than 0.038570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5615 % Double Excitation Contribution : 4.4385 % ||T1||/||T2|| : 4.6401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.972271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.046741 | | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 | | 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043782 | | 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.079003 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.077819 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195511 Printed all double excitations greater than 0.042136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5396 % Double Excitation Contribution : 20.4604 % ||T1||/||T2|| : 1.9717 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 | 6 | | 0.796443 | | 7 5 | 2 1 | 12 | | -0.366465 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.325658 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137218 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.130556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.178370 Printed all double excitations greater than 0.090466 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= 0.762344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719571 19.580517 2 0.762036 20.736047 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= 0.762036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719571 19.580514 2 0.762036 20.736042 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -103.609604486450777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3529 % Double Excitation Contribution : 3.6471 % ||T1||/||T2|| : 5.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.975539 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.048043 | | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043798 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044030 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042375 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.043638 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041239 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.063171 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044109 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6768 % Double Excitation Contribution : 4.3232 % ||T1||/||T2|| : 4.7044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.973086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.045934 | | 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.062593 | | 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043596 | | 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.077588 | | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076500 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041584 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.719571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719560 19.580214 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -103.652080362643702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3567 % Double Excitation Contribution : 3.6433 % ||T1||/||T2|| : 5.1427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.975559 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.047995 | | 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043786 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.043988 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042344 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.043600 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041225 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.063121 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044097 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038175 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 1.359742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6199242890 16.8689980096 2 0.7434015571 20.2289853920 3 1.3563175150 36.9072770120 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -103.751715732823726 @@ 3 2 -103.628238464765815 @@ 3 3 -103.015322506820993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2854 % Double Excitation Contribution (+/-): 0.1211 % / 0.5935 % ||T1||/||T2|| : 11.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.231732 | | 7 5 | 1 1 | 11 | | 0.958840 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019761 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019113 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019586 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019320 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017859 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7498 % Double Excitation Contribution (+/-): 0.2758 % / 0.9743 % ||T1||/||T2|| : 8.8876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.964315 | | 7 5 | 1 1 | 11 | | 0.220566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 | | 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 | | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.037037 | | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8849 % Double Excitation Contribution (+/-): 0.5980 % / 2.5171 % ||T1||/||T2|| : 5.5769 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 | 6 | | 0.669711 | | 1 3 | 2 1 | 7 | | 0.254813 | | 7 5 | 2 1 | 12 | | 0.652186 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 | | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042734 | | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 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= 1.356318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619920 16.868895 2 0.743395 20.228815 3 1.356316 36.907233 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.015324116628562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2854 % Double Excitation Contribution (+/-): 0.1211 % / 0.5935 % ||T1||/||T2|| : 11.7875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.231732 | | 7 5 | 1 1 | 11 | | 0.958840 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019761 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019114 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019586 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019320 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017859 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7498 % Double Excitation Contribution (+/-): 0.2758 % / 0.9743 % ||T1||/||T2|| : 8.8876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.964314 | | 7 5 | 1 1 | 11 | | 0.220568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 | | 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 | | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.037037 | | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8850 % Double Excitation Contribution (+/-): 0.5980 % / 2.5171 % ||T1||/||T2|| : 5.5769 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 | 6 | | 0.669711 | | 1 3 | 2 1 | 7 | | 0.254813 | | 7 5 | 2 1 | 12 | | 0.652187 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 | | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042733 | | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 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= 0.743395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619631 16.861019 2 0.743150 20.222152 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= 0.743150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619631 16.861014 2 0.743150 20.222144 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -103.628489890271922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2978 % Double Excitation Contribution (+/-): 0.1187 % / 0.5835 % ||T1||/||T2|| : 11.8916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.232103 | | 7 5 | 1 1 | 11 | | 0.958867 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019424 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018771 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019287 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019227 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017778 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7832 % Double Excitation Contribution (+/-): 0.2679 % / 0.9489 % ||T1||/||T2|| : 9.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.964287 | | 7 5 | 1 1 | 11 | | 0.221409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031216 | | 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022659 | | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.036288 | | 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.022643 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022062 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619590 16.859896 Converged root to diff. 0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -103.752050226370471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2997 % Double Excitation Contribution (+/-): 0.1183 % / 0.5820 % ||T1||/||T2|| : 11.9078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.232089 | | 7 5 | 1 1 | 11 | | 0.958888 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019374 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018723 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019244 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019210 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017763 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016737 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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= 1.368682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2504538245 34.0265794551 2 1.2570333219 34.2056166882 3 1.2937535336 35.2048244745 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.121186197350923 @@ 4 2 -103.114606699897024 @@ 4 3 -103.077886488291171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6178 % Double Excitation Contribution : 4.3822 % ||T1||/||T2|| : 4.6711 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 | 5 | | 0.691405 | | 3 2 | 1 1 | 3 | | 0.691405 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051582 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048396 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051582 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048396 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.046097 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.046097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195569 Printed all double excitations greater than 0.041868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2056 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 | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.690587 | | 3 2 | 1 1 | 3 | | 0.690587 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051702 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048627 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.051702 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.048627 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.053105 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.053105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195328 Printed all double excitations greater than 0.042974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5305 % Double Excitation Contribution : 99.4695 % ||T1||/||T2|| : 0.0730 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 | 5 | | -0.017442 | | 3 2 | 1 1 | 3 | | -0.017442 | | 4 1 | 1 2 | 2 | | -0.059114 | | 8 5 | 1 1 | 7 | | 0.034553 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.708389 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.617262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.014567 Printed all double excitations greater than 0.199469 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= 1.293754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.250439 34.026186 2 1.257021 34.205274 3 1.295406 35.249794 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= 1.295406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.250440 34.026215 2 1.257022 34.205302 3 1.295370 35.248819 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.076269727092594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6390 % Double Excitation Contribution : 4.3610 % ||T1||/||T2|| : 4.6830 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 | 5 | | 0.691482 | | 3 2 | 1 1 | 3 | | 0.691482 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051422 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048251 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051422 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048251 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.045795 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195590 Printed all double excitations greater than 0.041766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4064 % Double Excitation Contribution : 4.5936 % ||T1||/||T2|| : 4.5573 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 | 5 | | -0.690672 | | 3 2 | 1 1 | 3 | | 0.690672 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051540 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048481 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.051540 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.048481 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.052718 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.052718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5313 % Double Excitation Contribution : 99.4687 % ||T1||/||T2|| : 0.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.017069 | | 3 2 | 1 1 | 3 | | -0.017069 | | 4 1 | 1 2 | 2 | | -0.059339 | | 8 5 | 1 1 | 7 | | 0.034658 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.708970 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.616188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.014578 Printed all double excitations greater than 0.199468 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= 1.257022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.250431 34.025966 2 1.257014 34.205080 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.114626428603941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6463 % Double Excitation Contribution : 4.3537 % ||T1||/||T2|| : 4.6871 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 | 5 | | 0.691508 | | 3 2 | 1 1 | 3 | | 0.691508 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051359 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048201 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051359 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048201 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.045737 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195598 Printed all double excitations greater than 0.041731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4177 % Double Excitation Contribution : 4.5823 % ||T1||/||T2|| : 4.5632 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 | 5 | | -0.690713 | | 3 2 | 1 1 | 3 | | 0.690713 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051470 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048422 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.051470 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.048422 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.052501 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.052501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195364 Printed all double excitations greater than 0.042812 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.250431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.250430 34.025924 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.121210290727745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6490 % Double Excitation Contribution : 4.3510 % ||T1||/||T2|| : 4.6886 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 | 5 | | 0.691518 | | 3 2 | 1 1 | 3 | | 0.691518 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051332 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048172 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051332 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048172 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.045668 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195601 Printed all double excitations greater than 0.041718 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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= 1.338351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2346155355 33.5955976882 2 1.2588239670 34.2543426196 3 1.2643500523 34.4047150495 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.137024486339570 @@ 4 2 -103.112816054815170 @@ 4 3 -103.107289969528409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6660 % Double Excitation Contribution (+/-): 0.3015 % / 1.0325 % ||T1||/||T2|| : 8.6002 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 | 5 | | 0.702218 | | 3 2 | 1 1 | 3 | | 0.702218 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026479 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024848 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026479 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024848 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024199 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3549 % Double Excitation Contribution (+/-): 0.3040 % / 1.3412 % ||T1||/||T2|| : 7.7321 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 | 5 | | -0.701262 | | 3 2 | 1 1 | 3 | | 0.701262 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.029456 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026443 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.026443 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.034632 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.034632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0382 % Double Excitation Contribution (+/-): 3.9832 % / 93.9786 % ||T1||/||T2|| : 0.1442 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 | 5 | | -0.100950 | | 3 2 | 1 1 | 3 | | 0.100950 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.666891 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.582395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8968 Printed all single excitations greater than 0.028553 Printed all double excitations greater than 0.197951 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= 1.264350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.234591 33.594919 2 1.258823 34.254317 3 1.265932 34.447757 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= 1.265932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.234593 33.594984 2 1.258825 34.254379 3 1.265899 34.446859 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.105741190098527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6720 % Double Excitation Contribution (+/-): 0.2999 % / 1.0281 % ||T1||/||T2|| : 8.6199 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 | 5 | | 0.702239 | | 3 2 | 1 1 | 3 | | 0.702239 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026398 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024775 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026398 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024775 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024078 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4060 % Double Excitation Contribution (+/-): 0.3034 % / 1.2907 % ||T1||/||T2|| : 7.8571 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 | 5 | | -0.701444 | | 3 2 | 1 1 | 3 | | 0.701444 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026368 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.026368 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.033432 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.033432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3582 % Double Excitation Contribution (+/-): 4.0159 % / 94.6260 % ||T1||/||T2|| : 0.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.082405 | | 3 2 | 1 1 | 3 | | 0.082405 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.669682 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.582975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8955 Printed all single excitations greater than 0.023308 Printed all double excitations greater than 0.198637 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= 1.258825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.234582 33.594693 2 1.258815 34.254091 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.112825314473099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6720 % Double Excitation Contribution (+/-): 0.2999 % / 1.0281 % ||T1||/||T2|| : 8.6199 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 | 5 | | 0.702239 | | 3 2 | 1 1 | 3 | | 0.702239 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026398 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024775 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026398 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024775 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024078 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4060 % Double Excitation Contribution (+/-): 0.3034 % / 1.2907 % ||T1||/||T2|| : 7.8571 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 | 5 | | -0.701444 | | 3 2 | 1 1 | 3 | | 0.701444 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026368 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.026368 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.033432 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.033432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025251 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.234582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.234585 33.594760 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.137055285317615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6741 % Double Excitation Contribution (+/-): 0.2994 % / 1.0265 % ||T1||/||T2|| : 8.6268 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 | 5 | | 0.702247 | | 3 2 | 1 1 | 3 | | 0.702247 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026377 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024758 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026377 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024758 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024035 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023029 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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= 1.010415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7888919908 21.4668430629 2 0.9081078515 24.7108716502 3 1.0107624117 27.5042443307 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.582748031006119 @@ 5 2 -103.463532170384582 @@ 5 3 -103.360877610109412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6737 % Double Excitation Contribution : 5.3263 % ||T1||/||T2|| : 4.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.305041 | | 5 1 | 1 2 | 7 | | 0.918765 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.119423 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.118113 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194601 Printed all double excitations greater than 0.046157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2720 % Double Excitation Contribution : 4.7280 % ||T1||/||T2|| : 4.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.926485 | | 5 1 | 1 2 | 7 | | 0.290061 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.045546 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.045546 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.103609 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.054084 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.054773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0835 % Double Excitation Contribution : 4.9165 % ||T1||/||T2|| : 4.3977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.944153 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.089306 | | 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.082483 | | 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.082483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195022 Printed all double excitations greater than 0.044346 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= 1.010762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788892 21.466846 2 0.908108 24.710873 3 1.010762 27.504245 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -103.360877572867381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6737 % Double Excitation Contribution : 5.3263 % ||T1||/||T2|| : 4.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.305042 | | 5 1 | 1 2 | 7 | | 0.918764 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.119423 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.118113 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194601 Printed all double excitations greater than 0.046157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2720 % Double Excitation Contribution : 4.7280 % ||T1||/||T2|| : 4.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.926485 | | 5 1 | 1 2 | 7 | | 0.290062 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.045546 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.045546 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.103609 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.054084 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.054773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0835 % Double Excitation Contribution : 4.9165 % ||T1||/||T2|| : 4.3977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.944153 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.089306 | | 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.082483 | | 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.082483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195022 Printed all double excitations greater than 0.044346 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= 0.908108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788892 21.466840 2 0.908123 24.711294 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -103.463516646971087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6953 % Double Excitation Contribution : 5.3047 % ||T1||/||T2|| : 4.2251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.305064 | | 5 1 | 1 2 | 7 | | 0.918873 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.119128 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.117780 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194623 Printed all double excitations greater than 0.046064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2909 % Double Excitation Contribution : 4.7091 % ||T1||/||T2|| : 4.4984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.926555 | | 5 1 | 1 2 | 7 | | 0.290165 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.045415 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.045415 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.103374 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.053952 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.054681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195234 Printed all double excitations greater than 0.043401 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.788892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.788892 21.466831 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -103.582748464958669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7187 % Double Excitation Contribution : 5.2813 % ||T1||/||T2|| : 4.2349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.305002 | | 5 1 | 1 2 | 7 | | 0.919019 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.118806 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.117417 | | 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194647 Printed all double excitations greater than 0.045962 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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= 0.965990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7162340594 19.4897201749 2 0.8853047302 24.0903671574 3 0.9671994858 26.3188368147 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -103.655405962432283 @@ 5 2 -103.486335291605485 @@ 5 3 -103.404440536084792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3179 % Double Excitation Contribution (+/-): 0.1295 % / 0.5526 % ||T1||/||T2|| : 12.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.533489 | | 5 1 | 1 2 | 7 | | 0.819852 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029208 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017218 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.017064 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.017064 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022675 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3994 % Double Excitation Contribution (+/-): 0.3252 % / 1.2753 % ||T1||/||T2|| : 7.8408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.818011 | | 5 1 | 1 2 | 7 | | 0.537375 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.039891 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.028291 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.026649 | | 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9165 % Double Excitation Contribution (+/-): 0.1544 % / 0.9291 % ||T1||/||T2|| : 9.5546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.210587 | | 1 5 | 2 1 | 20 | | 0.966503 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.021788 | | 5 6 2 5 | 1 2 1 1 | 7 12 | (-) 632 | 0.021536 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.028022 | | 8 7 2 5 | 1 2 1 1 | 7 12 | (-) 827 | 0.021536 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.028022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020819 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= 0.967199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716235 19.489758 2 0.885307 24.090418 3 0.967200 26.318864 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -103.404439552695308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3179 % Double Excitation Contribution (+/-): 0.1295 % / 0.5526 % ||T1||/||T2|| : 12.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.533492 | | 5 1 | 1 2 | 7 | | 0.819850 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029207 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017218 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.017064 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.017064 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022675 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3994 % Double Excitation Contribution (+/-): 0.3252 % / 1.2753 % ||T1||/||T2|| : 7.8408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.818008 | | 5 1 | 1 2 | 7 | | 0.537380 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.039891 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.028291 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.026649 | | 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9165 % Double Excitation Contribution (+/-): 0.1544 % / 0.9291 % ||T1||/||T2|| : 9.5546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.210586 | | 1 5 | 2 1 | 20 | | 0.966502 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.021788 | | 5 6 2 5 | 1 2 1 1 | 7 12 | (-) 632 | 0.021536 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.028022 | | 8 7 2 5 | 1 2 1 1 | 7 12 | (-) 827 | 0.021536 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.028022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020819 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= 0.885307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716194 19.488641 2 0.885310 24.090522 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -103.486329593283216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3200 % Double Excitation Contribution (+/-): 0.1291 % / 0.5510 % ||T1||/||T2|| : 12.0852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.533452 | | 5 1 | 1 2 | 7 | | 0.819895 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029126 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017183 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.017026 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.017026 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022612 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4054 % Double Excitation Contribution (+/-): 0.3241 % / 1.2704 % ||T1||/||T2|| : 7.8557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.818021 | | 5 1 | 1 2 | 7 | | 0.537416 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.039774 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.028184 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.026598 | | 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025255 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716121 19.486643 Converged root to diff. 0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -103.655519056519879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3245 % Double Excitation Contribution (+/-): 0.1282 % / 0.5473 % ||T1||/||T2|| : 12.1258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.533354 | | 5 1 | 1 2 | 7 | | 0.820001 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.028945 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017108 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.016940 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.016940 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022459 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016438 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.316469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6669994906 18.1499794062 2 0.7652800960 20.8243307215 3 1.3155313657 35.7974294327 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.704640531257809 @@ 6 2 -103.606359925807823 @@ 6 3 -103.056108656130846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7623 % Double Excitation Contribution : 4.2377 % ||T1||/||T2|| : 4.7537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.953759 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049725 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.087735 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.044276 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.061134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4944 % Double Excitation Contribution : 3.5056 % ||T1||/||T2|| : 5.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.966610 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.039640 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.042271 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.042609 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.039613 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 | | 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.048646 | | 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.038192 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196463 Printed all double excitations greater than 0.037446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1526 % Double Excitation Contribution : 6.8474 % ||T1||/||T2|| : 3.6884 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 | 7 | | 0.946443 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.099663 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.093958 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.109549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193031 Printed all double excitations greater than 0.052335 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= 1.315531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666999 18.149953 2 0.765280 20.824321 3 1.315531 35.797421 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -103.056108969505019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7623 % Double Excitation Contribution : 4.2377 % ||T1||/||T2|| : 4.7537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.953759 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049725 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.087735 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.044276 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.061134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4944 % Double Excitation Contribution : 3.5056 % ||T1||/||T2|| : 5.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.966610 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.039640 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.042271 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.042609 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.039613 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 | | 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.048646 | | 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.038192 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196463 Printed all double excitations greater than 0.037446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1526 % Double Excitation Contribution : 6.8474 % ||T1||/||T2|| : 3.6884 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 | 7 | | 0.946443 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.099663 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.093958 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.109549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193031 Printed all double excitations greater than 0.052335 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= 0.765280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666706 18.142005 2 0.765194 20.821993 Converged root to diff. 0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -103.606445850595506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8623 % Double Excitation Contribution : 4.1377 % ||T1||/||T2|| : 4.8133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.954273 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049127 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056550 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.085944 | | 6 1 1 1 | 1 1 1 2 | 1 6 | 375 | 0.040871 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.043651 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5540 % Double Excitation Contribution : 3.4460 % ||T1||/||T2|| : 5.2933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.966958 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.039479 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.041688 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.042059 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.039439 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069705 | | 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.048019 | | 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.038139 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.050488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037127 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.666706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666667 18.140931 Converged root to diff. 0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -103.704973037815407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8766 % Double Excitation Contribution : 4.1234 % ||T1||/||T2|| : 4.8220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.954351 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049038 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056472 | | 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.085698 | | 6 1 1 1 | 1 1 1 2 | 1 6 | 375 | 0.040847 | | 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.043559 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040612 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.302620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6185593445 16.8318559804 2 0.7564003647 20.5827009409 3 1.3021599141 35.4335737241 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -103.753080677324974 @@ 6 2 -103.615239657125954 @@ 6 3 -103.069480107792089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0259 % Double Excitation Contribution (+/-): 0.1949 % / 0.7791 % ||T1||/||T2|| : 10.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.210209 | | 6 1 | 1 2 | 4 | | 0.958624 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.034651 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020775 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.027041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0690 % Double Excitation Contribution (+/-): 0.1565 % / 0.7745 % ||T1||/||T2|| : 10.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.972538 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.019755 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.021530 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021415 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019951 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 | | 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.020158 | | 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.020612 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9267 % Double Excitation Contribution (+/-): 0.3593 % / 1.7140 % ||T1||/||T2|| : 6.8726 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 | 7 | | 0.963199 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.037330 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.052094 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.070746 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.041064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028798 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= 1.302160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618559 16.831834 2 0.756400 20.582689 3 1.302159 35.433550 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -103.069480995582239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0259 % Double Excitation Contribution (+/-): 0.1949 % / 0.7791 % ||T1||/||T2|| : 10.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.210207 | | 6 1 | 1 2 | 4 | | 0.958624 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.034651 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020775 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.027041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0690 % Double Excitation Contribution (+/-): 0.1565 % / 0.7745 % ||T1||/||T2|| : 10.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.972539 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.019755 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.021530 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021415 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019951 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 | | 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.020158 | | 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.020612 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9267 % Double Excitation Contribution (+/-): 0.3593 % / 1.7140 % ||T1||/||T2|| : 6.8726 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 | 7 | | 0.963199 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.037330 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.052094 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.070746 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.041064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028798 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= 0.756400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618249 16.823423 2 0.756295 20.579832 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= 0.756295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618249 16.823420 2 0.756295 20.579830 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -103.615345174227215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0488 % Double Excitation Contribution (+/-): 0.1898 % / 0.7613 % ||T1||/||T2|| : 10.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.209780 | | 6 1 | 1 2 | 4 | | 0.958852 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021349 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.033964 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020392 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.026416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0852 % Double Excitation Contribution (+/-): 0.1535 % / 0.7613 % ||T1||/||T2|| : 10.4074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.972524 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.019678 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.021244 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021155 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019864 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023710 | | 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.019866 | | 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.020365 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019129 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618190 16.821818 Converged root to diff. 0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -103.753449569646108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0535 % Double Excitation Contribution (+/-): 0.1888 % / 0.7577 % ||T1||/||T2|| : 10.2297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.209718 | | 6 1 | 1 2 | 4 | | 0.958894 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021310 | | 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.033829 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020311 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.026295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019458 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.316469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6669994906 18.1499794062 2 0.7652800960 20.8243307218 3 1.3155313657 35.7974294327 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.704640531258946 @@ 7 2 -103.606359925796895 @@ 7 3 -103.056108656130533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7623 % Double Excitation Contribution : 4.2377 % ||T1||/||T2|| : 4.7537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.953759 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049725 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.087735 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.044276 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.061134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4944 % Double Excitation Contribution : 3.5056 % ||T1||/||T2|| : 5.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.966610 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.039613 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.039640 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.042609 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.042271 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 | | 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.048646 | | 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.038192 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196463 Printed all double excitations greater than 0.037446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1526 % Double Excitation Contribution : 6.8474 % ||T1||/||T2|| : 3.6884 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 | 8 | | 0.946443 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.099663 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.093958 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.109549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193031 Printed all double excitations greater than 0.052335 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= 1.315531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666999 18.149953 2 0.765280 20.824321 3 1.315531 35.797421 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -103.056108969504749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7623 % Double Excitation Contribution : 4.2377 % ||T1||/||T2|| : 4.7537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.953759 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049725 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.087735 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.044276 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.061134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4944 % Double Excitation Contribution : 3.5056 % ||T1||/||T2|| : 5.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.966610 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.039613 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.039640 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.042609 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.042271 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 | | 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.048646 | | 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.038192 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196463 Printed all double excitations greater than 0.037446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1526 % Double Excitation Contribution : 6.8474 % ||T1||/||T2|| : 3.6884 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 | 8 | | 0.946443 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.099663 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.093958 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.109549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193031 Printed all double excitations greater than 0.052335 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= 0.765280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666706 18.142005 2 0.765194 20.821993 Converged root to diff. 0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -103.606445850577344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8623 % Double Excitation Contribution : 4.1377 % ||T1||/||T2|| : 4.8133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.954273 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049127 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056550 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.085944 | | 7 1 1 1 | 1 1 1 2 | 1 6 | 480 | 0.040871 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.043651 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5540 % Double Excitation Contribution : 3.4460 % ||T1||/||T2|| : 5.2933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.966958 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.039439 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.039479 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.042059 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.041688 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069705 | | 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.048019 | | 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.038139 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.050488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037127 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.666706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.666667 18.140931 Converged root to diff. 0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -103.704973037807065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8766 % Double Excitation Contribution : 4.1234 % ||T1||/||T2|| : 4.8220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.954351 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049038 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056472 | | 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.085698 | | 7 1 1 1 | 1 1 1 2 | 1 6 | 480 | 0.040847 | | 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.043559 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040612 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.302620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6185593445 16.8318559803 2 0.7564003647 20.5827009413 3 1.3021599141 35.4335737244 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -103.753080677329521 @@ 7 2 -103.615239657113165 @@ 7 3 -103.069480107781260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0259 % Double Excitation Contribution (+/-): 0.1949 % / 0.7791 % ||T1||/||T2|| : 10.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.210209 | | 7 1 | 1 2 | 4 | | 0.958624 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.034651 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020775 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.027041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0690 % Double Excitation Contribution (+/-): 0.1565 % / 0.7745 % ||T1||/||T2|| : 10.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.972538 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019951 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.019755 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021415 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.021530 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 | | 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.020158 | | 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.020612 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9267 % Double Excitation Contribution (+/-): 0.3593 % / 1.7140 % ||T1||/||T2|| : 6.8726 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 | 8 | | 0.963199 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.037330 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.052094 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.070746 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.041064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028798 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= 1.302160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618559 16.831834 2 0.756400 20.582689 3 1.302159 35.433550 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -103.069480995571567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0259 % Double Excitation Contribution (+/-): 0.1949 % / 0.7791 % ||T1||/||T2|| : 10.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.210207 | | 7 1 | 1 2 | 4 | | 0.958624 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.034651 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020775 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.027041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0690 % Double Excitation Contribution (+/-): 0.1565 % / 0.7745 % ||T1||/||T2|| : 10.3156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.972539 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019951 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.019755 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021415 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.021530 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 | | 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.020158 | | 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.020612 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9267 % Double Excitation Contribution (+/-): 0.3593 % / 1.7140 % ||T1||/||T2|| : 6.8726 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 | 8 | | 0.963199 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.037330 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.052094 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.070746 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.041064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028798 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= 0.756400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618249 16.823423 2 0.756295 20.579832 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= 0.756295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618249 16.823420 2 0.756295 20.579830 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -103.615345174207903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0488 % Double Excitation Contribution (+/-): 0.1898 % / 0.7613 % ||T1||/||T2|| : 10.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.209780 | | 7 1 | 1 2 | 4 | | 0.958852 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021349 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.033964 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020392 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.026416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0852 % Double Excitation Contribution (+/-): 0.1535 % / 0.7613 % ||T1||/||T2|| : 10.4074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.972524 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019864 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.019678 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021155 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.021244 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023710 | | 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.019866 | | 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.020365 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019129 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618190 16.821818 Converged root to diff. 0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -103.753449569645923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0535 % Double Excitation Contribution (+/-): 0.1888 % / 0.7577 % ||T1||/||T2|| : 10.2297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.209718 | | 7 1 | 1 2 | 4 | | 0.958894 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021310 | | 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.033829 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020311 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.026295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019458 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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= 1.426917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1587762586 31.5319059865 2 1.1636519581 31.6645805194 3 1.3526925887 36.8086377478 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.212863763231596 @@ 8 2 -103.207988063714325 @@ 8 3 -103.018947433193446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8921 % Double Excitation Contribution : 5.1079 % ||T1||/||T2|| : 4.3102 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 | 6 | | 0.681580 | | 7 2 | 1 1 | 3 | | 0.681580 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080629 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080629 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.053430 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045565 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053430 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194825 Printed all double excitations greater than 0.045201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6416 % Double Excitation Contribution : 3.3584 % ||T1||/||T2|| : 5.3643 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 | 6 | | 0.686402 | | 7 2 | 1 1 | 3 | | -0.686402 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.053305 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.044766 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053305 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.044766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196613 Printed all double excitations greater than 0.036652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0359 % Double Excitation Contribution : 99.9641 % ||T1||/||T2|| : 0.0189 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 | 6 | | 0.013139 | | 7 2 | 1 1 | 3 | | -0.013139 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.217587 | | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.425060 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.491119 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.217587 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.425060 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.491119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.003787 Printed all double excitations greater than 0.199964 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= 1.352693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.158767 31.531662 2 1.163603 31.663260 3 1.354357 36.853928 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= 1.354357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.158768 31.531689 2 1.163605 31.663314 3 1.354322 36.852971 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.017318201370145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9228 % Double Excitation Contribution : 5.0772 % ||T1||/||T2|| : 4.3239 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 | 6 | | 0.681694 | | 7 2 | 1 1 | 3 | | 0.681694 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080115 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080115 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.053226 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045393 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053226 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6554 % Double Excitation Contribution : 3.3446 % ||T1||/||T2|| : 5.3758 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 | 6 | | 0.686456 | | 7 2 | 1 1 | 3 | | -0.686456 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.053107 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.044604 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053107 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.044604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0347 % Double Excitation Contribution : 99.9653 % ||T1||/||T2|| : 0.0186 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 | 6 | | 0.012929 | | 7 2 | 1 1 | 3 | | -0.012929 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.216390 | | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.424701 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.491819 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.216390 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.424701 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.491819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.003728 Printed all double excitations greater than 0.199965 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= 1.163605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.158745 31.531051 2 1.163497 31.660375 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= 1.163497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.158745 31.531049 2 1.163497 31.660372 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.208142711797805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9939 % Double Excitation Contribution : 5.0061 % ||T1||/||T2|| : 4.3561 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 | 6 | | 0.681954 | | 7 2 | 1 1 | 3 | | 0.681954 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078893 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078893 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.052781 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045015 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.052781 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6884 % Double Excitation Contribution : 3.3116 % ||T1||/||T2|| : 5.4034 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 | 6 | | 0.686570 | | 7 2 | 1 1 | 3 | | -0.686570 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.052634 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.044199 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.052634 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.044199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036396 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.158745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.158742 31.530979 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -103.212897818305862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9939 % Double Excitation Contribution : 5.0061 % ||T1||/||T2|| : 4.3561 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 | 6 | | 0.681954 | | 7 2 | 1 1 | 3 | | 0.681954 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078893 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078893 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.052781 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045015 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.052781 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044749 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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= 1.356196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1373532155 30.9489553295 2 1.1569479900 31.4821562661 3 1.2768848189 34.7458033987 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.234286806342510 @@ 8 2 -103.214692031872488 @@ 8 3 -103.094755202954389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0039 % Double Excitation Contribution (+/-): 0.2403 % / 0.7558 % ||T1||/||T2|| : 9.9696 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 | 6 | | 0.689373 | | 7 2 | 1 1 | 3 | | 0.689373 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026218 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021961 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.026218 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2223 % Double Excitation Contribution (+/-): 0.3826 % / 1.3951 % ||T1||/||T2|| : 7.4331 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 | 6 | | -0.691414 | | 7 2 | 1 1 | 3 | | 0.691414 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.046635 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.046635 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026906 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.026906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8225 % Double Excitation Contribution (+/-): 0.5405 % / 97.6369 % ||T1||/||T2|| : 0.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.108999 | | 6 3 | 1 1 | 6 | | 0.027585 | | 7 2 | 1 1 | 3 | | 0.027585 | | 8 1 | 1 2 | 2 | | -0.068366 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.654179 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.654179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.027000 Printed all double excitations greater than 0.198169 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= 1.276885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.137290 30.947230 2 1.156964 31.482601 3 1.278752 34.796618 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= 1.278752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.137293 30.947325 2 1.156967 31.482684 3 1.278710 34.795473 Converged root to diff. 0.000042 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.092929883544926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0087 % Double Excitation Contribution (+/-): 0.2389 % / 0.7523 % ||T1||/||T2|| : 9.9941 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 | 6 | | 0.689395 | | 7 2 | 1 1 | 3 | | 0.689395 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026122 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021883 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.026122 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2372 % Double Excitation Contribution (+/-): 0.3788 % / 1.3840 % ||T1||/||T2|| : 7.4652 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 | 6 | | -0.691465 | | 7 2 | 1 1 | 3 | | 0.691465 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.046258 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.046258 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026804 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.026804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198229 Printed all double excitations greater than 0.026554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8288 % Double Excitation Contribution (+/-): 0.5395 % / 97.6316 % ||T1||/||T2|| : 0.1365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.109569 | | 8 1 | 1 2 | 2 | | -0.068486 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.653842 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.653842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.027047 Printed all double excitations greater than 0.198163 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= 1.156967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.137204 30.944883 2 1.156979 31.482988 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.214661449628650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0152 % Double Excitation Contribution (+/-): 0.2370 % / 0.7478 % ||T1||/||T2|| : 10.0274 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 | 6 | | 0.689422 | | 7 2 | 1 1 | 3 | | 0.689422 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.025982 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021766 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.025982 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2586 % Double Excitation Contribution (+/-): 0.3725 % / 1.3689 % ||T1||/||T2|| : 7.5116 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 | 6 | | -0.691544 | | 7 2 | 1 1 | 3 | | 0.691544 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.045728 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.045728 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026662 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.026662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026393 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.137204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.137195 30.944640 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -103.234445386346465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0163 % Double Excitation Contribution (+/-): 0.2367 % / 0.7470 % ||T1||/||T2|| : 10.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689427 | | 7 2 | 1 1 | 3 | | 0.689427 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.025964 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021751 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.025964 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019836 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.1632716507 Total MP2 energy: -104.3519770289 Total CC2 energy: -104.3526667584 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8371278 | 22.77941 | 183728.324 | 97.68 | | ^1Ag | 2 | 0.9252868 | 25.17833 | 203076.977 | 97.17 | | ^1Ag | 3 | 1.0208062 | 27.77755 | 224041.073 | 97.40 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7130777 | 19.40383 | 156502.470 | 99.68 | | ^3Ag | 2 | 0.8837880 | 24.04909 | 193969.040 | 98.90 | | ^3Ag | 3 | 0.9648881 | 26.25594 | 211768.455 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7223143 | 19.65517 | 158529.660 | 97.85 | | ^1B3u | 2 | 0.7697169 | 20.94506 | 168933.321 | 97.49 | | ^1B3u | 3 | 1.3947804 | 37.95391 | 306118.910 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6196359 | 16.86115 | 135994.349 | 99.55 | | ^3B3u | 2 | 0.7493198 | 20.39003 | 164456.681 | 99.25 | | ^3B3u | 3 | 1.3712550 | 37.31375 | 300955.690 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7223143 | 19.65517 | 158529.660 | 97.85 | | ^1B2u | 2 | 0.7697169 | 20.94506 | 168933.321 | 97.49 | | ^1B2u | 3 | 1.3947804 | 37.95391 | 306118.910 | 97.18 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6196359 | 16.86115 | 135994.350 | 99.55 | | ^3B2u | 2 | 0.7493198 | 20.39003 | 164456.681 | 99.25 | | ^3B2u | 3 | 1.3712550 | 37.31375 | 300955.690 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2605654 | 34.30173 | 276662.133 | 97.77 | | ^1B1g | 2 | 1.2688973 | 34.52845 | 278490.774 | 97.84 | | ^1B1g | 3 | 1.6949829 | 46.12283 | 372005.750 | 98.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2446812 | 33.86950 | 273175.947 | 99.32 | | ^3B1g | 2 | 1.2709195 | 34.58348 | 278934.580 | 99.26 | | ^3B1g | 3 | 1.6842763 | 45.83149 | 369655.921 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7957695 | 21.65399 | 174651.205 | 96.94 | | ^1B1u | 2 | 0.9104747 | 24.77528 | 199826.095 | 97.30 | | ^1B1u | 3 | 1.0175081 | 27.68780 | 223317.221 | 97.54 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7166347 | 19.50062 | 157283.142 | 99.57 | | ^3B1u | 2 | 0.8866790 | 24.12776 | 194603.535 | 98.91 | | ^3B1u | 3 | 0.9712602 | 26.42933 | 213166.964 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6700167 | 18.23208 | 147051.663 | 97.46 | | ^1B2g | 2 | 0.7691189 | 20.92879 | 168802.081 | 98.04 | | ^1B2g | 3 | 1.3252810 | 36.06273 | 290865.553 | 96.74 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6197868 | 16.86526 | 136027.483 | 99.37 | | ^3B2g | 2 | 0.7594357 | 20.66530 | 166676.875 | 99.44 | | ^3B2g | 3 | 1.3095735 | 35.63531 | 287418.156 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6700167 | 18.23208 | 147051.663 | 97.46 | | ^1B3g | 2 | 0.7691189 | 20.92879 | 168802.081 | 98.04 | | ^1B3g | 3 | 1.3252810 | 36.06273 | 290865.552 | 96.74 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6197868 | 16.86526 | 136027.483 | 99.37 | | ^3B3g | 2 | 0.7594357 | 20.66530 | 166676.875 | 99.44 | | ^3B3g | 3 | 1.3095735 | 35.63531 | 287418.156 | 98.98 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1662545 | 31.73540 | 255963.282 | 97.63 | | ^1Au | 2 | 1.1665198 | 31.74262 | 256021.511 | 97.91 | | ^1Au | 3 | 1.7303426 | 47.08502 | 379766.306 | 98.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1388285 | 30.98910 | 249943.968 | 99.35 | | ^3Au | 2 | 1.1661731 | 31.73318 | 255945.402 | 99.19 | | ^3Au | 3 | 1.6984100 | 46.21609 | 372757.904 | 99.53 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -103.5155389129 2 ^1Ag -103.4273799617 3 ^1Ag -103.3318605118 1 ^3Ag -103.6395890312 2 ^3Ag -103.4688787750 3 ^3Ag -103.3877786732 1 ^1B3u -103.6303524726 2 ^1B3u -103.5829499064 3 ^1B3u -102.9578863631 1 ^3B3u -103.7330309039 2 ^3B3u -103.6033469781 3 ^3B3u -102.9814117262 1 ^1B2u -103.6303524724 2 ^1B2u -103.5829499063 3 ^1B2u -102.9578863635 1 ^3B2u -103.7330309037 2 ^3B2u -103.6033469779 3 ^3B2u -102.9814117263 1 ^1B1g -103.0921013165 2 ^1B1g -103.0837694166 3 ^1B1g -102.6576838316 1 ^3B1g -103.1079855505 2 ^3B1g -103.0817472871 3 ^3B1g -102.6683904385 1 ^1B1u -103.5568973070 2 ^1B1u -103.4421920671 3 ^1B1u -103.3351586230 1 ^3B1u -103.6360320258 2 ^3B1u -103.4659878034 3 ^3B1u -103.3814065961 1 ^1B2g -103.6826500776 2 ^1B2g -103.5835478785 3 ^1B2g -103.0273857750 1 ^3B2g -103.7328799384 2 ^3B2g -103.5932310303 3 ^3B2g -103.0430932678 1 ^1B3g -103.6826500773 2 ^1B3g -103.5835478784 3 ^1B3g -103.0273857756 1 ^3B3g -103.7328799381 2 ^3B3g -103.5932310301 3 ^3B3g -103.0430932682 1 ^1Au -103.1864122228 2 ^1Au -103.1861469135 3 ^1Au -102.6223241351 1 ^3Au -103.2138382338 2 ^3Au -103.1864936880 3 ^3Au -102.6542567659 Total SCF energy: -104.1632716507 Total RSTAR energy: -104.3526667584 Total CCSD energy: -104.3683412063 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8319891 | 22.63958 | 182600.500 | 96.53 | | ^1Ag | 2 | 0.9183806 | 24.99041 | 201561.246 | 95.95 | | ^1Ag | 3 | 1.0118758 | 27.53454 | 222081.077 | 96.21 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7119933 | 19.37432 | 156264.462 | 99.54 | | ^3Ag | 2 | 0.8809340 | 23.97143 | 193342.668 | 98.63 | | ^3Ag | 3 | 0.9567919 | 26.03563 | 209991.547 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7183630 | 19.54765 | 157662.445 | 96.73 | | ^1B3u | 2 | 0.7607337 | 20.70062 | 166961.750 | 96.19 | | ^1B3u | 3 | 1.3813020 | 37.58714 | 303160.746 | 92.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6179349 | 16.81486 | 135621.034 | 99.36 | | ^3B3u | 2 | 0.7417623 | 20.18438 | 162798.000 | 98.94 | | ^3B3u | 3 | 1.3597422 | 37.00047 | 298428.921 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7183630 | 19.54765 | 157662.445 | 96.73 | | ^1B2u | 2 | 0.7607337 | 20.70062 | 166961.750 | 96.19 | | ^1B2u | 3 | 1.3813020 | 37.58714 | 303160.746 | 92.98 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6179349 | 16.81486 | 135621.034 | 99.36 | | ^3B2u | 2 | 0.7417623 | 20.18438 | 162798.000 | 98.94 | | ^3B2u | 3 | 1.3597422 | 37.00047 | 298428.922 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2501004 | 34.01696 | 274365.313 | 96.40 | | ^1B1g | 2 | 1.2565870 | 34.19347 | 275788.958 | 96.24 | | ^1B1g | 3 | 1.3686817 | 37.24372 | 300390.914 | 0.70 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2339091 | 33.57637 | 270811.735 | 98.91 | | ^3B1g | 2 | 1.2586355 | 34.24921 | 276238.556 | 98.79 | | ^3B1g | 3 | 1.3383508 | 36.41838 | 293734.056 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7887702 | 21.46353 | 173115.058 | 95.34 | | ^1B1u | 2 | 0.9076999 | 24.69977 | 199217.089 | 95.94 | | ^1B1u | 3 | 1.0104154 | 27.49480 | 221760.545 | 95.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7146208 | 19.44582 | 156841.143 | 99.41 | | ^3B1u | 2 | 0.8844046 | 24.06587 | 194104.361 | 98.65 | | ^3B1u | 3 | 0.9659904 | 26.28594 | 212010.380 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6652989 | 18.10370 | 146016.221 | 96.37 | | ^1B2g | 2 | 0.7641330 | 20.79312 | 167707.806 | 96.90 | | ^1B2g | 3 | 1.3164690 | 35.82294 | 288931.547 | 94.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6166361 | 16.77952 | 135335.971 | 99.17 | | ^3B2g | 2 | 0.7551816 | 20.54954 | 165743.196 | 99.18 | | ^3B2g | 3 | 1.3026199 | 35.44609 | 285892.024 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6652989 | 18.10370 | 146016.221 | 96.37 | | ^1B3g | 2 | 0.7641330 | 20.79312 | 167707.806 | 96.90 | | ^1B3g | 3 | 1.3164690 | 35.82294 | 288931.547 | 94.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6166361 | 16.77952 | 135335.971 | 99.17 | | ^3B3g | 2 | 0.7551816 | 20.54954 | 165743.196 | 99.18 | | ^3B3g | 3 | 1.3026199 | 35.44609 | 285892.025 | 98.52 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1585085 | 31.52462 | 254263.220 | 96.00 | | ^1Au | 2 | 1.1623171 | 31.62826 | 255099.105 | 97.20 | | ^1Au | 3 | 1.4269173 | 38.82839 | 313172.136 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1353437 | 30.89427 | 249179.148 | 99.18 | | ^3Au | 2 | 1.1573487 | 31.49306 | 254008.678 | 98.69 | | ^3Au | 3 | 1.3561961 | 36.90397 | 297650.626 | 2.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -103.5363521031 2 ^1Ag -103.4499605868 3 ^1Ag -103.3564653579 1 ^3Ag -103.6563479209 2 ^3Ag -103.4874071832 3 ^3Ag -103.4115493110 1 ^1B3u -103.6499782420 2 ^1B3u -103.6076074935 3 ^1B3u -102.9870392005 1 ^3B3u -103.7504063046 2 ^3B3u -103.6265789334 3 ^3B3u -103.0085989783 1 ^1B2u -103.6499782419 2 ^1B2u -103.6076074933 3 ^1B2u -102.9870392004 1 ^3B2u -103.7504063045 2 ^3B2u -103.6265789332 3 ^3B2u -103.0085989782 1 ^1B1g -103.1182408491 2 ^1B1g -103.1117542413 3 ^1B1g -102.9996594828 1 ^3B1g -103.1344321383 2 ^3B1g -103.1097057239 3 ^3B1g -103.0299903595 1 ^1B1u -103.5795709594 2 ^1B1u -103.4606413533 3 ^1B1u -103.3579258088 1 ^3B1u -103.6537203701 2 ^3B1u -103.4839366551 3 ^3B1u -103.4023508273 1 ^1B2g -103.7030423450 2 ^1B2g -103.6042082091 3 ^1B2g -103.0518722004 1 ^3B2g -103.7517051439 2 ^3B2g -103.6131596307 3 ^3B2g -103.0657212845 1 ^1B3g -103.7030423450 2 ^1B3g -103.6042082090 3 ^1B3g -103.0518722002 1 ^3B3g -103.7517051439 2 ^3B3g -103.6131596306 3 ^3B3g -103.0657212844 1 ^1Au -103.2098327210 2 ^1Au -103.2060241523 3 ^1Au -102.9414239481 1 ^3Au -103.2329974576 2 ^3Au -103.2109925028 3 ^3Au -103.0121451544 Total SCF energy: -104.1632716507 Total RSTAR energy: -104.3683412063 Total CC3 energy: -104.3716400218 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8328999 | 22.66436 | 182800.407 | 96.10 | | ^1Ag | 2 | 0.9185477 | 24.99496 | 201597.927 | 95.30 | | ^1Ag | 3 | 1.0121253 | 27.54133 | 222135.830 | 95.49 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7137147 | 19.42117 | 156642.273 | 99.49 | | ^3Ag | 2 | 0.8818215 | 23.99558 | 193537.446 | 98.37 | | ^3Ag | 3 | 0.9578486 | 26.06439 | 210223.461 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7195597 | 19.58021 | 157925.089 | 96.36 | | ^1B3u | 2 | 0.7620355 | 20.73604 | 167247.467 | 95.68 | | ^1B3u | 3 | 1.3767372 | 37.46292 | 302158.879 | 79.54 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6195898 | 16.85990 | 135984.241 | 99.30 | | ^3B3u | 2 | 0.7431501 | 20.22214 | 163102.600 | 98.78 | | ^3B3u | 3 | 1.3563159 | 36.90723 | 297676.931 | 96.88 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7195597 | 19.58021 | 157925.089 | 96.36 | | ^1B2u | 2 | 0.7620355 | 20.73604 | 167247.467 | 95.68 | | ^1B2u | 3 | 1.3767372 | 37.46292 | 302158.879 | 79.54 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6195898 | 16.85990 | 135984.241 | 99.30 | | ^3B2u | 2 | 0.7431501 | 20.22214 | 163102.600 | 98.78 | | ^3B2u | 3 | 1.3563159 | 36.90723 | 297676.931 | 96.88 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2504297 | 34.02592 | 274437.602 | 95.65 | | ^1B1g | 2 | 1.2570136 | 34.20508 | 275882.592 | 95.42 | | ^1B1g | 3 | 1.2953703 | 35.24882 | 284300.915 | 0.53 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2345847 | 33.59476 | 270960.027 | 98.67 | | ^3B1g | 2 | 1.2588147 | 34.25409 | 276277.891 | 98.41 | | ^3B1g | 3 | 1.2658988 | 34.44686 | 277832.677 | 1.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7888916 | 21.46683 | 173141.682 | 94.72 | | ^1B1u | 2 | 0.9081234 | 24.71129 | 199310.041 | 95.29 | | ^1B1u | 3 | 1.0107624 | 27.50425 | 221836.714 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7161210 | 19.48664 | 157170.383 | 99.32 | | ^3B1u | 2 | 0.8853104 | 24.09052 | 194303.178 | 98.41 | | ^3B1u | 3 | 0.9672005 | 26.31886 | 212275.964 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6666670 | 18.14093 | 146316.489 | 95.88 | | ^1B2g | 2 | 0.7651942 | 20.82199 | 167940.707 | 96.55 | | ^1B2g | 3 | 1.3155311 | 35.79742 | 288725.690 | 93.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6181905 | 16.82182 | 135677.120 | 99.05 | | ^3B2g | 2 | 0.7562948 | 20.57983 | 165987.531 | 99.09 | | ^3B2g | 3 | 1.3021590 | 35.43355 | 285790.870 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6666670 | 18.14093 | 146316.489 | 95.88 | | ^1B3g | 2 | 0.7651942 | 20.82199 | 167940.707 | 96.55 | | ^1B3g | 3 | 1.3155311 | 35.79742 | 288725.690 | 93.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6181905 | 16.82182 | 135677.120 | 99.05 | | ^3B3g | 2 | 0.7562948 | 20.57983 | 165987.531 | 99.09 | | ^3B3g | 3 | 1.3021590 | 35.43355 | 285790.870 | 97.93 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1587422 | 31.53098 | 254314.516 | 94.99 | | ^1Au | 2 | 1.1634973 | 31.66037 | 255358.141 | 96.69 | | ^1Au | 3 | 1.3543218 | 36.85297 | 297239.280 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1371946 | 30.94464 | 249585.371 | 99.02 | | ^3Au | 2 | 1.1569786 | 31.48299 | 253927.443 | 98.26 | | ^3Au | 3 | 1.2787101 | 34.79547 | 280644.434 | 1.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -103.5387400762 2 ^1Ag -103.4530922729 3 ^1Ag -103.3595147011 1 ^3Ag -103.6579253029 2 ^3Ag -103.4898185245 3 ^3Ag -103.4137914448 1 ^1B3u -103.6520803626 2 ^1B3u -103.6096044865 3 ^1B3u -102.9949028549 1 ^3B3u -103.7520502264 2 ^3B3u -103.6284898903 3 ^3B3u -103.0153241166 1 ^1B2u -103.6520803626 2 ^1B2u -103.6096044865 3 ^1B2u -102.9949028549 1 ^3B2u -103.7520502264 2 ^3B2u -103.6284898903 3 ^3B2u -103.0153241166 1 ^1B1g -103.1212102907 2 ^1B1g -103.1146264286 3 ^1B1g -103.0762697271 1 ^3B1g -103.1370552853 2 ^3B1g -103.1128253145 3 ^3B1g -103.1057411901 1 ^1B1u -103.5827484650 2 ^1B1u -103.4635166470 3 ^1B1u -103.3608775729 1 ^3B1u -103.6555190565 2 ^3B1u -103.4863295933 3 ^3B1u -103.4044395527 1 ^1B2g -103.7049730378 2 ^1B2g -103.6064458506 3 ^1B2g -103.0561089695 1 ^3B2g -103.7534495696 2 ^3B2g -103.6153451742 3 ^3B2g -103.0694809956 1 ^1B3g -103.7049730378 2 ^1B3g -103.6064458506 3 ^1B3g -103.0561089695 1 ^3B3g -103.7534495696 2 ^3B3g -103.6153451742 3 ^3B3g -103.0694809956 1 ^1Au -103.2128978183 2 ^1Au -103.2081427118 3 ^1Au -103.0173182014 1 ^3Au -103.2344453863 2 ^3Au -103.2146614496 3 ^3Au -103.0929298835 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1054.140 200.900 Date and time (Linux) : Wed Oct 9 09:02:42 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 34 seconds Total wall time used in DALTON: 3 minutes 21 seconds Date and time (Linux) : Wed Oct 9 09:02:42 2019 Host name : nazare024.cluster