************************************************************************ *************** 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 11:46:28 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.10000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.874629 0.000000 1.000000 0.000000 IC 12.874629 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39253.87 MHz ( 1.309368 cm-1) @ Nuclear repulsion energy : 36.818181818182 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.08 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 -26.391465 -1.938391 -0.768459 Huckel EHT eigenvalues for symmetry : 2 -0.840192 Huckel EHT eigenvalues for symmetry : 3 -0.840192 Huckel EHT eigenvalues for symmetry : 5 -26.392756 -1.391026 -0.488304 Huckel EHT eigenvalues for symmetry : 6 -0.619808 Huckel EHT eigenvalues for symmetry : 7 -0.619808 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:46:28 2019 Host name : nazare078.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 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 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 18 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 -198.467637757 2.83D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997466 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.704888960 6.38D-01 -2.37D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994049 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.718238063 1.45D-01 -1.33D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998222 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.719396404 4.40D-02 -1.16D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996708 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.719484587 6.60D-03 -8.82D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997097 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.719486751 7.81D-04 -2.16D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997047 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.719486790 8.56D-05 -3.82D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997050 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.719486790 7.54D-06 -5.26D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997050 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.719486790 5.69D-07 -4.04D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.719486790156 5.69D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.40180074 -1.95020659 -0.85235479 0.68538664 0.89128841 1.98405821 2.78918185 3.26041301 4.11238013 6.63908049 6.82048930 8.70341873 9.04657149 10.45331618 13.58664857 22.23691693 2 B3u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991 7.23659751 8.80534203 8.96762988 3 B2u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991 7.23659751 8.80534203 8.96762988 4 B1g 1.98405821 6.82048930 8.70341873 5 B1u -26.40130222 -1.41365076 0.35259743 0.81351774 1.30522226 2.42815212 3.13807741 3.52360353 6.27244691 7.83009678 8.71013839 8.94418168 10.05773803 13.35883500 14.75468201 22.29702219 6 B2g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720 8.61713889 9.07319228 9.92614153 7 B3g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720 8.61713889 9.07319228 9.92614153 8 Au 2.42815212 7.83009678 8.94418168 E(LUMO) : 0.35259743 au (symmetry 5) - E(HOMO) : -0.59763827 au (symmetry 7) ------------------------------------------ gap : 0.95023570 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.141 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.719486790156 @ Nuclear repulsion: 36.818181818182 @ Electronic energy: -235.537668608338 @ Final gradient norm: 0.000000569079 Date and time (Linux) : Wed Oct 9 11:46:28 2019 Host name : nazare078.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 F :s 0.7038 -0.0027 0.0010 0.0340 -0.0258 0.0000 0.0855 2 F :s -0.0112 0.6427 0.2153 -0.2060 -0.0820 0.0000 0.3365 3 F :s 0.0039 -0.0015 -0.0101 -0.5225 -0.0779 -0.0000 -0.3754 4 F :s 0.0011 -0.0735 0.1496 2.0341 0.0614 -0.0000 0.7266 5 F :pz -0.0031 -0.1762 0.6448 -0.1093 0.0465 -0.0000 -0.1928 6 F :pz 0.0017 0.0006 0.0111 -0.0932 0.9381 -0.0000 0.9639 7 F :pz 0.0009 0.0414 -0.0471 0.1274 -1.0872 -0.0000 -0.5192 8 F :dxx 0.0008 -0.0017 0.0019 -0.0510 0.0004 0.0046 -0.0472 9 F :dyy 0.0008 -0.0017 0.0019 -0.0510 0.0004 -0.0046 -0.0472 10 F :dzz 0.0008 0.0045 -0.0068 -0.0523 -0.0107 -0.0000 -0.0201 11 F :dxx 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 -0.3344 -0.5090 12 F :dyy 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 0.3344 -0.5090 13 F :dzz 0.0015 0.0131 -0.0270 -0.3792 -0.0795 -0.0000 0.1516 14 F :fxxz 0.0001 0.0007 -0.0020 0.0063 -0.0625 0.0095 -0.0683 15 F :fyyz 0.0001 0.0007 -0.0020 0.0063 -0.0625 -0.0095 -0.0683 16 F :fzzz 0.0000 -0.0027 0.0022 0.0066 -0.0632 0.0000 -0.0598 Orbital 8 9 10 11 12 13 1 F :s -0.6769 -0.0524 0.2269 -0.0000 -0.0000 -0.1308 2 F :s -3.0889 -0.2986 0.5707 -0.0000 -0.0000 -0.4024 3 F :s 0.9284 0.0489 -0.2495 0.0000 0.0000 0.1363 4 F :s -0.4997 0.1382 -0.2445 -0.0000 0.0000 0.0977 5 F :pz -0.2477 2.5560 0.3428 0.0000 0.0000 -0.2981 6 F :pz 0.6016 -3.9409 0.6904 -0.0000 -0.0000 3.3069 7 F :pz -0.0382 -0.1830 -0.2208 0.0000 0.0000 -0.4321 8 F :dxx 0.1342 0.0033 -0.1152 -0.0149 -0.4065 0.1570 9 F :dyy 0.1342 0.0033 -0.1152 0.0149 0.4065 0.1570 10 F :dzz 0.1349 -0.0051 0.1179 -0.0000 0.0000 -0.1886 11 F :dxx 0.7118 0.0449 0.0377 -0.0271 0.1877 -0.0507 12 F :dyy 0.7118 0.0449 0.0377 0.0271 -0.1877 -0.0507 13 F :dzz 0.7873 0.0550 -0.1364 0.0000 0.0000 0.1379 14 F :fxxz -0.0525 0.2540 0.0390 -0.3404 0.0228 -0.5823 15 F :fyyz -0.0525 0.2540 0.0390 0.3404 -0.0228 -0.5823 16 F :fzzz -0.0285 0.3121 -0.2907 0.0000 -0.0000 -0.4641 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6675 -0.2127 0.2425 -2.4307 0.1321 -0.0000 0.0380 2 F :px 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308 3 F :px -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831 4 F :dxz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812 5 F :dxz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631 6 F :fxxx -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154 7 F :fxyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154 8 F :fxzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901 Orbital 8 1 F :px 0.0774 2 F :px 0.9325 3 F :px -0.1517 4 F :dxz 0.7692 5 F :dxz -0.3333 6 F :fxxx -0.1897 7 F :fxyy -0.1897 8 F :fxzz -0.1183 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6675 -0.2127 0.2425 -2.4307 0.1321 0.0000 0.0380 2 F :py 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308 3 F :py -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831 4 F :dyz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812 5 F :dyz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631 6 F :fxxy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154 7 F :fyyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154 8 F :fyzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901 Orbital 8 1 F :py 0.0774 2 F :py 0.9325 3 F :py -0.1517 4 F :dyz 0.7692 5 F :dyz -0.3333 6 F :fxxy -0.1897 7 F :fyyy -0.1897 8 F :fyzz -0.1183 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0092 0.0298 0.8130 2 F :dxy 0.6689 0.0542 -0.3754 3 F :fxyz -0.0189 0.6808 -0.0456 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7033 0.0021 0.0090 0.0585 -0.1440 -0.0000 -0.2458 2 F :s -0.0131 0.7173 -0.3145 0.1367 -0.7548 -0.0000 -0.9711 3 F :s 0.0047 0.0025 -0.0060 -0.2065 -0.7774 0.0000 0.1212 4 F :s -0.0011 0.0475 -0.9550 -0.1527 7.2676 -0.0000 2.8272 5 F :pz -0.0039 0.1638 0.6475 -0.5386 0.1298 0.0000 -0.9618 6 F :pz 0.0045 -0.0202 -0.0681 -0.3889 0.2485 -0.0000 0.6437 7 F :pz 0.0024 -0.0338 0.8646 1.3508 -2.7656 0.0000 -1.3110 8 F :dxx 0.0010 0.0015 -0.0059 -0.0269 -0.0517 0.0009 0.0367 9 F :dyy 0.0010 0.0015 -0.0059 -0.0269 -0.0517 -0.0009 0.0367 10 F :dzz 0.0010 -0.0019 0.0060 -0.0144 -0.0712 0.0000 0.0033 11 F :dxx 0.0020 0.0035 0.0034 -0.1038 -0.6180 -0.3783 -0.1820 12 F :dyy 0.0020 0.0035 0.0034 -0.1038 -0.6180 0.3783 -0.1820 13 F :dzz 0.0008 -0.0020 -0.0105 -0.2535 -0.5916 -0.0000 0.8093 14 F :fxxz -0.0002 0.0005 0.0067 0.0230 -0.0119 -0.0047 -0.0527 15 F :fyyz -0.0002 0.0005 0.0067 0.0230 -0.0119 0.0047 -0.0527 16 F :fzzz 0.0000 0.0011 0.0093 0.0336 -0.0136 0.0000 -0.0873 Orbital 8 9 10 11 12 1 F :s 0.5067 0.0978 -0.0000 -0.0565 0.0000 2 F :s 2.4323 0.4940 -0.0000 -0.0730 0.0000 3 F :s -1.2056 -0.2811 -0.0000 -0.0900 -0.0000 4 F :s 4.3049 -0.1761 0.0000 1.9240 -0.0000 5 F :pz 0.1639 -2.4671 -0.0000 0.2011 -0.0000 6 F :pz -0.1368 5.0081 0.0000 1.1457 0.0000 7 F :pz -1.3939 0.8097 -0.0000 -1.0780 0.0000 8 F :dxx -0.1444 -0.0150 0.0878 0.1979 0.4048 9 F :dyy -0.1444 -0.0150 -0.0878 0.1979 -0.4048 10 F :dzz -0.1298 -0.0507 -0.0000 -0.4325 0.0000 11 F :dxx -1.1132 -0.1239 -0.0106 -0.3037 -0.2339 12 F :dyy -1.1132 -0.1239 0.0106 -0.3037 0.2339 13 F :dzz -0.8376 -1.0049 -0.0000 0.2953 -0.0000 14 F :fxxz 0.0095 -0.1491 -0.3584 -0.2208 0.0937 15 F :fyyz 0.0095 -0.1491 0.3584 -0.2208 -0.0937 16 F :fzzz 0.0248 -0.3370 0.0000 -0.2860 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125 2 F :px -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901 3 F :px 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985 4 F :dxz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395 5 F :dxz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322 6 F :fxxx 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425 7 F :fxyy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425 8 F :fxzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863 Orbital 8 1 F :px 0.5265 2 F :px -1.9895 3 F :px -0.1222 4 F :dxz -0.5587 5 F :dxz 0.8364 6 F :fxxx 0.3331 7 F :fxyy 0.3331 8 F :fxzz -0.2368 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125 2 F :py -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901 3 F :py 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985 4 F :dyz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395 5 F :dyz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322 6 F :fxxy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425 7 F :fyyy 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425 8 F :fyzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863 Orbital 8 1 F :py 0.5265 2 F :py -1.9895 3 F :py -0.1222 4 F :dyz -0.5587 5 F :dyz 0.8364 6 F :fxxy 0.3331 7 F :fyyy 0.3331 8 F :fyzz -0.2368 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0018 -0.1756 -0.8097 2 F :dxy 0.7566 0.0211 0.4678 3 F :fxyz 0.0093 0.7168 -0.1873 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:46:28 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4018 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4013 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 : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -199.2176107587256411 Iter. 1: Coupled cluster CC2 energy : -199.2175838414250677 Iter. 2: Coupled cluster CC2 energy : -199.2212246448261794 Iter. 3: Coupled cluster CC2 energy : -199.2215651236239751 Iter. 4: Coupled cluster CC2 energy : -199.2215221619189549 Iter. 5: Coupled cluster CC2 energy : -199.2215216926065580 Iter. 6: Coupled cluster CC2 energy : -199.2215252721601928 Iter. 7: Coupled cluster CC2 energy : -199.2215250323556575 Iter. 8: Coupled cluster CC2 energy : -199.2215250265173552 CC2 energy converged to within 0.10D-07 is -199.221525026517 Final 2-norm of the CC vector function: 1.86986203D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7194867902 Total MP2 energy: -199.2176107587 Total CC2 energy: -199.2215250265 +--------------------------------------------+ ! 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: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0846472683 29.5147535512 2 1.1143795535 30.3238101865 3 1.1454521574 31.1693387502 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.136877758173625 @@ 1 2 -198.107145472999804 @@ 1 3 -198.076072869080065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0525 % Double Excitation Contribution : 2.9475 % ||T1||/||T2|| : 5.7383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.681984 | | 7 7 | 1 1 | 62 | | 0.681984 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.035473 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.035473 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.046034 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.046034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1615 % Double Excitation Contribution : 3.8385 % ||T1||/||T2|| : 5.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.728287 | | 5 5 | 1 1 | 41 | | 0.527851 | | 6 6 | 1 1 | 55 | | -0.265834 | | 7 7 | 1 1 | 62 | | -0.265834 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.040916 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.070521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196124 Printed all double excitations greater than 0.039184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1306 % Double Excitation Contribution : 4.8694 % ||T1||/||T2|| : 4.4200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.357187 | | 2 2 | 1 1 | 27 | | -0.341244 | | 3 3 | 1 1 | 34 | | -0.341244 | | 6 6 | 1 1 | 55 | | 0.535244 | | 7 7 | 1 1 | 62 | | 0.535244 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.044246 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.055697 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.055697 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.060240 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.060240 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.050908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044133 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9951865646 27.0804039690 2 1.0537346533 28.6735785050 3 1.0675881948 29.0505525471 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.226338461949609 @@ 1 2 -198.167790373266229 @@ 1 3 -198.153936831704442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3216 % Double Excitation Contribution (+/-): 0.2898 % / 0.3886 % ||T1||/||T2|| : 12.1002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.218896 | | 2 2 | 1 1 | 27 | | 0.289762 | | 3 3 | 1 1 | 34 | | 0.289762 | | 5 5 | 1 1 | 41 | | 0.328981 | | 6 6 | 1 1 | 55 | | 0.571017 | | 7 7 | 1 1 | 62 | | 0.571017 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.018886 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.018191 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.018191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.016473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.2925 % / 0.6252 % ||T1||/||T2|| : 10.3904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.239230 | | 3 3 | 1 1 | 34 | | 0.239230 | | 6 6 | 1 1 | 55 | | -0.660879 | | 7 7 | 1 1 | 62 | | 0.660879 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.025731 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.019419 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.019957 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.019419 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.019957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9459 % Double Excitation Contribution (+/-): 0.2962 % / 0.7579 % ||T1||/||T2|| : 9.6887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.603539 | | 5 5 | 1 1 | 41 | | -0.730663 | | 5 5 | 2 1 | 42 | | 0.258663 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.022483 | | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.023288 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.024182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020534 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3691637281 10.0454560430 2 0.8992644910 24.4702315712 3 1.0744251993 29.2365969023 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.852361298370113 @@ 2 2 -198.322260535510566 @@ 2 3 -198.147099827243807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1865 % Double Excitation Contribution : 2.8135 % ||T1||/||T2|| : 5.8774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.957539 | | 5 6 | 2 1 | 39 | | -0.221691 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.069876 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.047708 | | 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.034741 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.038971 | | 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.033547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8848 % Double Excitation Contribution : 4.1152 % ||T1||/||T2|| : 4.8270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.207045 | | 5 6 | 2 1 | 39 | | 0.947580 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.044193 | | 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.040689 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.061401 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.049102 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.041110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8769 % Double Excitation Contribution : 5.1231 % ||T1||/||T2|| : 4.3034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.966553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.050970 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.060488 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.104837 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.066584 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.050921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045268 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3104786343 8.4485534058 2 0.8776055744 23.8808624706 3 1.0449079517 28.4333917368 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.911046392256907 @@ 2 2 -198.343919452088272 @@ 2 3 -198.176617074851151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1152 % Double Excitation Contribution (+/-): 0.2510 % / 0.6339 % ||T1||/||T2|| : 10.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.961692 | | 5 6 | 2 1 | 39 | | -0.243535 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.031535 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022767 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6532 % Double Excitation Contribution (+/-): 0.4414 % / 0.9053 % ||T1||/||T2|| : 8.5588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.225832 | | 5 6 | 2 1 | 39 | | 0.941546 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.035010 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.029611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1015 % Double Excitation Contribution (+/-): 0.6876 % / 1.2109 % ||T1||/||T2|| : 7.1884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.958362 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.030978 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.046852 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.029406 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.052351 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.033343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027557 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3691637281 10.0454560430 2 0.8992644910 24.4702315712 3 1.0744251993 29.2365969023 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.852361298370113 @@ 3 2 -198.322260535510566 @@ 3 3 -198.147099827243807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1865 % Double Excitation Contribution : 2.8135 % ||T1||/||T2|| : 5.8774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.957539 | | 5 7 | 2 1 | 42 | | -0.221691 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.047708 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.038971 | | 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.034741 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.069876 | | 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.035456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.033547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8848 % Double Excitation Contribution : 4.1152 % ||T1||/||T2|| : 4.8270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.207045 | | 5 7 | 2 1 | 42 | | 0.947580 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.044193 | | 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.040689 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.061401 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.049102 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.041110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8769 % Double Excitation Contribution : 5.1231 % ||T1||/||T2|| : 4.3034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.966553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.050970 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.050921 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.060488 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.104837 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.066584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045268 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3104786343 8.4485534058 2 0.8776055744 23.8808624706 3 1.0449079517 28.4333917368 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.911046392256907 @@ 3 2 -198.343919452088272 @@ 3 3 -198.176617074851151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1152 % Double Excitation Contribution (+/-): 0.2510 % / 0.6339 % ||T1||/||T2|| : 10.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.961692 | | 5 7 | 2 1 | 42 | | -0.243535 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022767 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.031535 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6532 % Double Excitation Contribution (+/-): 0.4414 % / 0.9053 % ||T1||/||T2|| : 8.5588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.225832 | | 5 7 | 2 1 | 42 | | 0.941546 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.035010 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.029611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1015 % Double Excitation Contribution (+/-): 0.6876 % / 1.2109 % ||T1||/||T2|| : 7.1884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.958362 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.046852 | | 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.030978 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.029406 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.052351 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.033343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027557 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0810494976 29.4168532299 2 1.0846470443 29.5147474548 3 1.1963896945 32.5554196431 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.140475528890420 @@ 4 2 -198.136877982210251 @@ 4 3 -198.025135331972024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.4169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9965 % Double Excitation Contribution : 3.0035 % ||T1||/||T2|| : 5.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.676679 | | 7 6 | 1 1 | 24 | | -0.676679 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.044657 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.044658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7170 % Double Excitation Contribution : 3.2830 % ||T1||/||T2|| : 5.4277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.680810 | | 7 6 | 1 1 | 24 | | 0.680799 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.045955 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.045956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7340 % Double Excitation Contribution : 5.2660 % ||T1||/||T2|| : 4.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.677027 | | 3 2 | 1 1 | 7 | | 0.676970 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.077139 | | 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.048702 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.047019 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.077146 | | 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.048705 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.047021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.194663 Printed all double excitations greater than 0.045896 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0537340076 28.6735609367 2 1.0820654036 29.4444974372 3 1.1859992317 32.2726807654 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.167791018888209 @@ 4 2 -198.139459622935306 @@ 4 3 -198.035525794859296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.2925 % / 0.6252 % ||T1||/||T2|| : 10.3903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.239246 | | 3 2 | 1 1 | 7 | | 0.239242 | | 6 7 | 1 1 | 31 | | 0.660877 | | 7 6 | 1 1 | 24 | | 0.660871 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.019419 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.019956 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.019419 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.019957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8587 % Double Excitation Contribution (+/-): 0.3627 % / 0.7785 % ||T1||/||T2|| : 9.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.683586 | | 7 6 | 1 1 | 24 | | 0.683588 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.021936 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.022609 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.021937 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.022609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7997 % Double Excitation Contribution (+/-): 0.8171 % / 1.3833 % ||T1||/||T2|| : 6.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.661792 | | 3 2 | 1 1 | 7 | | 0.661665 | | 6 7 | 1 1 | 31 | | -0.224510 | | 7 6 | 1 1 | 24 | | -0.224467 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.037228 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.037240 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.040098 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.040111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197787 Printed all double excitations greater than 0.029667 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7708249453 20.9752137440 2 0.9304827078 25.3197224623 3 1.0127068336 27.5571547417 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.450700081260038 @@ 5 2 -198.291042318732735 @@ 5 3 -198.208818192895450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0681 % Double Excitation Contribution : 2.9319 % ||T1||/||T2|| : 5.7539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.267801 | | 3 7 | 1 1 | 63 | | 0.267801 | | 5 1 | 1 2 | 15 | | 0.890317 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.069763 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.052584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197046 Printed all double excitations greater than 0.034246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6166 % Double Excitation Contribution : 3.3834 % ||T1||/||T2|| : 5.3438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.692944 | | 3 7 | 1 1 | 63 | | -0.692944 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.050025 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.050025 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061131 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.061131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7866 % Double Excitation Contribution : 4.2134 % ||T1||/||T2|| : 4.7680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.607829 | | 3 7 | 1 1 | 63 | | 0.607829 | | 5 1 | 1 2 | 15 | | -0.357221 | | 5 1 | 2 2 | 16 | | -0.243191 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.060230 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.060230 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.058052 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.047250 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.047250 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041053 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5854898922 15.9319904085 2 0.8722694401 23.7356588698 3 0.9074625721 24.6933127058 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.636035134287255 @@ 5 2 -198.349255586395969 @@ 5 3 -198.314062454407519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4467 % Double Excitation Contribution (+/-): 0.1574 % / 0.3960 % ||T1||/||T2|| : 13.4059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.954418 | | 5 1 | 2 2 | 16 | | -0.272168 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003684 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.005321 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.009481 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.005790 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004758 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007014 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010640 | | 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 970 | -0.003573 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.007260 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004332 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004332 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014643 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011177 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006339 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004048 | | 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.003373 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007919 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007919 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010838 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005798 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004128 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004128 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.006767 | | 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.002996 | | 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.002996 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004725 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006076 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003499 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007014 | | 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | -0.003216 | | 6 1 2 1 | 3 2 1 2 | 31 15 | (+) 997 | 0.003821 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009969 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005219 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004178 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007057 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008605 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004097 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004443 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (+) 1279 | -0.003340 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003265 | | 1 1 5 1 | 13 1 1 1 | 55 1 | (+) 55 | 0.003439 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004178 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003763 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007057 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008605 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004097 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004443 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (+) 1286 | -0.003340 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003265 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003465 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004614 | | 2 1 6 1 | 7 1 1 1 | 62 1 | (+) 62 | 0.003439 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005400 | | 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003631 | | 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003577 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003465 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004614 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005102 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005068 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003120 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003397 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003538 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.003116 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003399 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005068 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003120 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003397 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003538 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.003116 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003399 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003039 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003139 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.008274 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003538 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004392 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003777 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004484 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004376 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003512 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (+) 3895 | 0.003033 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003517 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009120 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011356 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003538 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004392 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003777 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004484 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004376 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003512 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (+) 4371 | 0.003033 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003517 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009120 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011356 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003005 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003005 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.004196 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004114 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.004901 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006353 | | 6 1 1 2 | 1 3 2 1 | 8 17 | (+) 5564 | -0.003427 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004497 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.007057 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007387 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004011 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.002978 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.002978 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003005 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003005 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.004196 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004114 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.004901 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006353 | | 7 1 1 3 | 1 3 2 1 | 8 20 | (+) 8642 | -0.003427 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004497 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.007057 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007387 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004011 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.002978 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.002978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.002975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0411 % Double Excitation Contribution (+/-): 0.3972 % / 0.5617 % ||T1||/||T2|| : 10.1628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.685698 | | 3 7 | 1 1 | 63 | | 0.685698 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.023891 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.023891 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.020483 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.021013 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.021013 | | 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.020483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8585 % Double Excitation Contribution (+/-): 0.3942 % / 0.7472 % ||T1||/||T2|| : 9.3063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.697967 | | 3 7 | 1 1 | 63 | | 0.697967 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.024316 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.024316 | | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.024377 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.024377 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.023529 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.023529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021368 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6301793317 17.1480519158 2 0.8012769824 21.8038558278 3 1.0042912156 27.3281541270 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.591345694825947 @@ 6 2 -198.420248044075862 @@ 6 3 -198.217233810893447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9834 % Double Excitation Contribution : 4.0166 % ||T1||/||T2|| : 4.8884 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 | 15 | | 0.951493 | | 5 2 | 2 1 | 16 | | -0.219162 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.061812 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.099115 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.051545 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.046171 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.055132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195942 Printed all double excitations greater than 0.040083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2988 % Double Excitation Contribution : 3.7012 % ||T1||/||T2|| : 5.1008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.972476 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.069815 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.049499 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.054474 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.045482 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.039071 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.048571 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.039432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196264 Printed all double excitations greater than 0.038477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4376 % Double Excitation Contribution : 3.5624 % ||T1||/||T2|| : 5.2030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.961697 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.063535 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.039539 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.047217 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.046015 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.047657 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.039736 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196405 Printed all double excitations greater than 0.037749 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5811680946 15.8143883125 2 0.7817127357 21.2714855936 3 0.9955807742 27.0911309598 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.640356931925254 @@ 6 2 -198.439812290792787 @@ 6 3 -198.225944252280982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8998 % Double Excitation Contribution (+/-): 0.2765 % / 0.8237 % ||T1||/||T2|| : 9.4814 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 | 15 | | 0.961490 | | 5 2 | 2 1 | 16 | | -0.237255 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.028844 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.041181 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.022295 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.026656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7333 % Double Excitation Contribution (+/-): 0.4471 % / 0.8196 % ||T1||/||T2|| : 8.8285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.983787 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.034319 | | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024119 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.033659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8006 % Double Excitation Contribution (+/-): 0.3920 % / 0.8074 % ||T1||/||T2|| : 9.0762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.967905 | | 5 2 | 2 1 | 16 | | -0.206001 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.030954 | | 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.022926 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.033305 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.022501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021903 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6301793317 17.1480519158 2 0.8012769824 21.8038558278 3 1.0042912156 27.3281541270 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.591345694825947 @@ 7 2 -198.420248044075862 @@ 7 3 -198.217233810893447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9834 % Double Excitation Contribution : 4.0166 % ||T1||/||T2|| : 4.8884 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 | 18 | | 0.951493 | | 5 3 | 2 1 | 19 | | -0.219162 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.061812 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.051545 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.099115 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.055132 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.046171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195942 Printed all double excitations greater than 0.040083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2988 % Double Excitation Contribution : 3.7012 % ||T1||/||T2|| : 5.1008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.972476 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.069815 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.049499 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.054474 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.039071 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.045482 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.039432 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.048571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196264 Printed all double excitations greater than 0.038477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4376 % Double Excitation Contribution : 3.5624 % ||T1||/||T2|| : 5.2030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.961697 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.063535 | | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.047217 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.039539 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.046015 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042705 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.039736 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.047657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196405 Printed all double excitations greater than 0.037749 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5811680946 15.8143883125 2 0.7817127357 21.2714855936 3 0.9955807742 27.0911309598 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.640356931925226 @@ 7 2 -198.439812290792787 @@ 7 3 -198.225944252281010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8998 % Double Excitation Contribution (+/-): 0.2765 % / 0.8237 % ||T1||/||T2|| : 9.4814 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 | 18 | | 0.961490 | | 5 3 | 2 1 | 19 | | -0.237255 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.028844 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.041181 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.026656 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.022295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7333 % Double Excitation Contribution (+/-): 0.4471 % / 0.8196 % ||T1||/||T2|| : 8.8285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.983787 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.034319 | | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024119 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.033659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8006 % Double Excitation Contribution (+/-): 0.3920 % / 0.8074 % ||T1||/||T2|| : 9.0762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.967905 | | 5 3 | 2 1 | 19 | | -0.206001 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.030954 | | 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.022926 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.033305 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.022501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021903 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9304106715 25.3177622565 2 0.9304829132 25.3197280506 3 1.3494693638 36.7209293376 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.291114354969636 @@ 8 2 -198.291042113365506 @@ 8 3 -197.872055662728485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7565 % Double Excitation Contribution : 3.2435 % ||T1||/||T2|| : 5.4617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.692413 | | 3 6 | 1 1 | 24 | | 0.693661 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049877 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.049787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196730 Printed all double excitations greater than 0.036020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6166 % Double Excitation Contribution : 3.3834 % ||T1||/||T2|| : 5.3438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.693617 | | 3 6 | 1 1 | 24 | | 0.692270 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049977 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.050073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9092 % Double Excitation Contribution : 5.0908 % ||T1||/||T2|| : 4.3178 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 | 14 | | 0.687730 | | 7 2 | 1 1 | 7 | | 0.687790 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.047500 | | 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.047496 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.073906 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.073906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045126 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9074649584 24.6933776403 2 0.9312504411 25.3406135483 3 1.3363075780 36.3627789272 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.314060068109455 @@ 8 2 -198.290274585425323 @@ 8 3 -197.885217448532217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8586 % Double Excitation Contribution (+/-): 0.3942 % / 0.7472 % ||T1||/||T2|| : 9.3066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.697973 | | 3 6 | 1 1 | 24 | | 0.697962 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.024311 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.024311 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.023525 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.023525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7368 % Double Excitation Contribution (+/-): 0.4323 % / 0.8309 % ||T1||/||T2|| : 8.8409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.700134 | | 3 6 | 1 1 | 24 | | -0.700132 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.025191 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.025191 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.024360 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.024361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9869 % Double Excitation Contribution (+/-): 0.7275 % / 1.2856 % ||T1||/||T2|| : 6.9767 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 | 14 | | 0.696904 | | 7 2 | 1 1 | 7 | | 0.696848 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.035088 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.037765 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.035093 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.037770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028377 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2215250265173552 Iter. 1: Coupled cluster CCSD energy : -199.2162246878283156 Iter. 2: Coupled cluster CCSD energy : -199.2224986104139077 Iter. 3: Coupled cluster CCSD energy : -199.2230939756842929 Iter. 4: Coupled cluster CCSD energy : -199.2231450192449813 Iter. 5: Coupled cluster CCSD energy : -199.2231537634624488 Iter. 6: Coupled cluster CCSD energy : -199.2231470687224828 Iter. 7: Coupled cluster CCSD energy : -199.2231452754861039 Iter. 8: Coupled cluster CCSD energy : -199.2231450903548478 Iter. 9: Coupled cluster CCSD energy : -199.2231450105292652 Iter. 10: Coupled cluster CCSD energy : -199.2231450070395056 CCSD energy converged to within 0.10D-07 is -199.223145007040 Final 2-norm of the CC vector function: 4.74927041D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7194867902 Total RSTAR energy: -199.2215250265 Total CCSD energy: -199.2231450070 +--------------------------------------------+ ! 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: 12175 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 0.9186896859 24.9988180133 2 0.9277841423 25.2462907595 3 1.0883327017 29.6150392935 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.304455321121196 @@ 1 2 -198.295360864759942 @@ 1 3 -198.134812305365557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2986 % Double Excitation Contribution : 97.7014 % ||T1||/||T2|| : 0.1534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.105644 | | 7 7 | 1 1 | 62 | | -0.105644 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.595811 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.269791 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.595811 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.269791 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.202408 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.202408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.030322 Printed all double excitations greater than 0.197688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6968 % Double Excitation Contribution : 92.3032 % ||T1||/||T2|| : 0.2888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.234217 | | 6 6 | 1 1 | 55 | | 0.092788 | | 7 7 | 1 1 | 62 | | 0.092788 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.575419 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.256735 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.575419 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.256735 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.201871 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.201871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.055486 Printed all double excitations greater than 0.192149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5006 % Double Excitation Contribution : 3.4994 % ||T1||/||T2|| : 5.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.200618 | | 3 3 | 1 1 | 34 | | 0.200618 | | 6 6 | 1 1 | 55 | | -0.664425 | | 7 7 | 1 1 | 62 | | 0.664425 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.042076 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.042076 | | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.044448 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.044448 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.042482 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.042482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037413 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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 0.9921337406 26.9973324038 2 1.0539718539 28.6800330627 3 1.0597746349 28.8379347672 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.231011266413361 @@ 1 2 -198.169173153148733 @@ 1 3 -198.163370372104879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2606 % Double Excitation Contribution (+/-): 0.2710 % / 0.4684 % ||T1||/||T2|| : 11.5867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.216368 | | 2 2 | 1 1 | 27 | | 0.307168 | | 3 3 | 1 1 | 34 | | 0.307168 | | 5 5 | 1 1 | 41 | | 0.358593 | | 6 6 | 1 1 | 55 | | 0.552480 | | 7 7 | 1 1 | 62 | | 0.552480 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.018523 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.018342 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.018342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1303 % Double Excitation Contribution (+/-): 0.2089 % / 0.6608 % ||T1||/||T2|| : 10.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.277153 | | 3 3 | 1 1 | 34 | | 0.277153 | | 6 6 | 1 1 | 55 | | -0.646010 | | 7 7 | 1 1 | 62 | | 0.646010 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.026756 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.019125 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.019125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6452 % Double Excitation Contribution (+/-): 0.2620 % / 1.0928 % ||T1||/||T2|| : 8.5328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.546814 | | 5 5 | 1 1 | 41 | | -0.754972 | | 5 5 | 2 1 | 42 | | 0.273093 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.029307 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.029023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023280 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.3679110537 10.0113690374 2 0.9038540870 24.5951208321 3 1.0805829913 29.4041589475 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.855233953335443 @@ 2 2 -198.319290920001237 @@ 2 3 -198.142562015721381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5196 % Double Excitation Contribution : 3.4804 % ||T1||/||T2|| : 5.2662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.952846 | | 5 6 | 2 1 | 39 | | -0.226434 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.089463 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.050900 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.046789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196489 Printed all double excitations greater than 0.037311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4437 % Double Excitation Contribution : 4.5563 % ||T1||/||T2|| : 4.5769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.215051 | | 5 6 | 2 1 | 39 | | 0.939250 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.059805 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.045624 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.057444 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051298 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.050151 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.045710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0514 % Double Excitation Contribution : 5.9486 % ||T1||/||T2|| : 3.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.958198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.051476 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.050510 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.129453 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193960 Printed all double excitations greater than 0.048779 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.3076921255 8.3727286443 2 0.8804238940 23.9575528463 3 1.0501614332 28.5763462405 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.915452881577124 @@ 2 2 -198.342721113075356 @@ 2 3 -198.172983573867867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9988 % Double Excitation Contribution (+/-): 0.2047 % / 0.7965 % ||T1||/||T2|| : 9.9439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.959267 | | 5 6 | 2 1 | 39 | | -0.249968 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.036923 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.024305 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6487 % Double Excitation Contribution (+/-): 0.3309 % / 1.0204 % ||T1||/||T2|| : 8.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.220910 | | 5 6 | 1 1 | 38 | | 0.235535 | | 5 6 | 2 1 | 39 | | 0.931232 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.029709 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.029653 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.024181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9993 % Double Excitation Contribution (+/-): 0.5629 % / 1.4378 % ||T1||/||T2|| : 6.9987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.946606 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.046052 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.066380 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.037689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028290 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.3679110537 10.0113690374 2 0.9038540870 24.5951208321 3 1.0805829913 29.4041589475 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.855233953335443 @@ 3 2 -198.319290920001237 @@ 3 3 -198.142562015721381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5196 % Double Excitation Contribution : 3.4804 % ||T1||/||T2|| : 5.2662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.952846 | | 5 7 | 2 1 | 42 | | -0.226434 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.050900 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.046789 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.089463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196489 Printed all double excitations greater than 0.037311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4437 % Double Excitation Contribution : 4.5563 % ||T1||/||T2|| : 4.5769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.215051 | | 5 7 | 2 1 | 42 | | 0.939250 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.045624 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.059805 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.057444 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051298 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.045710 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.050151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0514 % Double Excitation Contribution : 5.9486 % ||T1||/||T2|| : 3.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.958198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.051476 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.050510 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.129453 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193960 Printed all double excitations greater than 0.048779 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.3076921255 8.3727286443 2 0.8804238940 23.9575528463 3 1.0501614332 28.5763462405 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.915452881577153 @@ 3 2 -198.342721113075356 @@ 3 3 -198.172983573867867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9988 % Double Excitation Contribution (+/-): 0.2047 % / 0.7965 % ||T1||/||T2|| : 9.9439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.959267 | | 5 7 | 2 1 | 42 | | -0.249968 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.024305 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.036923 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6487 % Double Excitation Contribution (+/-): 0.3309 % / 1.0204 % ||T1||/||T2|| : 8.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.220910 | | 5 7 | 1 1 | 41 | | 0.235535 | | 5 7 | 2 1 | 42 | | 0.931232 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.029709 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.029653 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.024181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9993 % Double Excitation Contribution (+/-): 0.5629 % / 1.4378 % ||T1||/||T2|| : 6.9987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.946606 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.046052 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.066380 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.037689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028290 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9186894053 24.9988103768 2 1.0830712828 29.4718688019 3 1.0883325517 29.6150352138 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.304455601755251 @@ 4 2 -198.140073724281791 @@ 4 3 -198.134812455290785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2819 % Double Excitation Contribution : 98.7181 % ||T1||/||T2|| : 0.1140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.078894 | | 7 6 | 1 1 | 24 | | -0.078894 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.889889 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.201477 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.201477 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.302316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.022644 Printed all double excitations greater than 0.198714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9363 % Double Excitation Contribution : 3.0637 % ||T1||/||T2|| : 5.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.211640 | | 3 2 | 1 1 | 7 | | -0.211640 | | 6 7 | 1 1 | 31 | | 0.662482 | | 7 6 | 1 1 | 24 | | -0.662482 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.041714 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.041714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6523 % Double Excitation Contribution : 4.3477 % ||T1||/||T2|| : 4.6905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.199730 | | 3 2 | 1 1 | 7 | | 0.199730 | | 6 7 | 1 1 | 31 | | 0.661500 | | 7 6 | 1 1 | 24 | | 0.661500 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.088499 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.047219 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.042296 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.042296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195604 Printed all double excitations greater than 0.041702 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8932268518 24.3059390509 2 1.0539758825 28.6801426877 3 1.0849062857 29.5218017729 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.329918155240904 @@ 4 2 -198.169169124505657 @@ 4 3 -198.138238721307715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1566 % Double Excitation Contribution (+/-): 0.2329 % / 95.6106 % ||T1||/||T2|| : 0.2083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.142192 | | 7 6 | 1 1 | 24 | | -0.142192 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.889875 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.200704 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.200704 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.252088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.040775 Printed all double excitations greater than 0.195799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1304 % Double Excitation Contribution (+/-): 0.2089 % / 0.6608 % ||T1||/||T2|| : 10.6766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.277149 | | 3 2 | 1 1 | 7 | | 0.277149 | | 6 7 | 1 1 | 31 | | 0.646011 | | 7 6 | 1 1 | 24 | | 0.646012 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.019119 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.019119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7554 % Double Excitation Contribution (+/-): 0.2418 % / 1.0028 % ||T1||/||T2|| : 8.9077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.222187 | | 3 2 | 1 1 | 7 | | 0.222187 | | 6 7 | 1 1 | 31 | | -0.665895 | | 7 6 | 1 1 | 24 | | 0.665895 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.040329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022312 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 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 0.7689534135 20.9242867734 2 0.9338637757 25.4117260012 3 1.0229435410 27.8357097183 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.454191593574791 @@ 5 2 -198.289281231309332 @@ 5 3 -198.200201466074418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2957 % Double Excitation Contribution : 3.7043 % ||T1||/||T2|| : 5.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.261824 | | 3 7 | 1 1 | 63 | | 0.261824 | | 5 1 | 1 2 | 15 | | 0.888142 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.088552 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.038493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4085 % Double Excitation Contribution : 3.5915 % ||T1||/||T2|| : 5.1811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.690911 | | 3 7 | 1 1 | 63 | | -0.690911 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.049290 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.049290 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.060686 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.060686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4466 % Double Excitation Contribution : 4.5534 % ||T1||/||T2|| : 4.5784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.607429 | | 3 7 | 1 1 | 63 | | 0.607429 | | 5 1 | 1 2 | 15 | | -0.343210 | | 5 1 | 2 2 | 16 | | -0.257009 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.056883 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.056883 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.043849 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.054057 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.054057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195394 Printed all double excitations greater than 0.042678 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 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 0.5763337081 15.6828379649 2 0.8723458755 23.7377387831 3 0.9092224937 24.7412026073 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.646811298917811 @@ 5 2 -198.350799131505283 @@ 5 3 -198.313922513381357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3439 % Double Excitation Contribution (+/-): 0.1400 % / 0.5161 % ||T1||/||T2|| : 12.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.951869 | | 5 1 | 2 2 | 16 | | -0.277880 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003970 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008179 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.010265 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007344 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004256 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007400 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004206 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.011602 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005999 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005886 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005886 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013965 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.009397 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006349 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003647 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007923 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007923 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.013271 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007281 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004023 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004023 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009019 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006003 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007144 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003511 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003830 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007400 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009968 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006398 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005316 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007013 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008953 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003543 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004296 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003386 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005316 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004244 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007013 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008953 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003543 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004296 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003386 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003486 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005412 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003501 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005049 | | 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003438 | | 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003445 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003486 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005412 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008265 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004786 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004166 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003940 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003498 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004786 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004166 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003940 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003498 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.008790 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004763 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003335 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004434 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004214 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003443 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003363 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009340 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012708 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003670 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004763 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003335 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004434 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004214 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003443 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003363 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009340 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012708 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003670 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008138 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004218 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003881 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003504 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008942 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005931 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003924 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003617 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004772 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004621 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006292 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007666 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005000 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.003818 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003764 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003764 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008138 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004218 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003881 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003504 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008942 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005931 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003924 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003617 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004772 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004621 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006292 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007666 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005000 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003764 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.003818 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.003240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9763 % Double Excitation Contribution (+/-): 0.3302 % / 0.6935 % ||T1||/||T2|| : 9.8328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.683004 | | 3 7 | 1 1 | 63 | | 0.683004 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.024802 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.024802 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.022273 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.022273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7244 % Double Excitation Contribution (+/-): 0.2969 % / 0.9787 % ||T1||/||T2|| : 8.7975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.696023 | | 3 7 | 1 1 | 63 | | 0.696023 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.024736 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.024736 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.029586 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.029586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022588 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.6196905743 16.8626383091 2 0.8061090088 21.9353419523 3 1.0056755656 27.3658242065 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.603454432718735 @@ 6 2 -198.417035998286138 @@ 6 3 -198.217469441425209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1776 % Double Excitation Contribution : 6.8224 % ||T1||/||T2|| : 3.6956 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 | 15 | | 0.935381 | | 5 2 | 2 1 | 16 | | -0.225265 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.075469 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.161857 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.069302 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.070988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193057 Printed all double excitations greater than 0.052239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0977 % Double Excitation Contribution : 3.9023 % ||T1||/||T2|| : 4.9625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.970017 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.069219 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.047428 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.051813 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046777 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.055497 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.039958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8321 % Double Excitation Contribution : 4.1679 % ||T1||/||T2|| : 4.7951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.955488 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.058866 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.058756 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.043725 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.041814 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.043968 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.053468 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.043755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040831 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.5758554179 15.6698230247 2 0.7857300576 21.3808024817 3 0.9952502858 27.0821379133 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.647289589182463 @@ 6 2 -198.437414949473634 @@ 6 3 -198.227894721191632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5722 % Double Excitation Contribution (+/-): 0.2047 % / 1.2232 % ||T1||/||T2|| : 8.3088 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 | 15 | | 0.957696 | | 5 2 | 2 1 | 16 | | -0.244769 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.034887 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.060220 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025164 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.032582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7948 % Double Excitation Contribution (+/-): 0.3424 % / 0.8629 % ||T1||/||T2|| : 9.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.981779 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.034971 | | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.023334 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.030419 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025058 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.023828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6794 % Double Excitation Contribution (+/-): 0.3041 % / 1.0165 % ||T1||/||T2|| : 8.6442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.963158 | | 5 2 | 2 1 | 16 | | -0.223952 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.028909 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.028392 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.029277 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.024518 | | 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.022984 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.6196905743 16.8626383091 2 0.8061090088 21.9353419523 3 1.0056755656 27.3658242065 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.603454432718735 @@ 7 2 -198.417035998286138 @@ 7 3 -198.217469441425209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1776 % Double Excitation Contribution : 6.8224 % ||T1||/||T2|| : 3.6956 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 | 18 | | 0.935381 | | 5 3 | 2 1 | 19 | | -0.225265 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.075469 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.069302 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.161857 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.070988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193057 Printed all double excitations greater than 0.052239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0977 % Double Excitation Contribution : 3.9023 % ||T1||/||T2|| : 4.9625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.970017 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.069219 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.047428 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.051813 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046777 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.039958 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.055497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8321 % Double Excitation Contribution : 4.1679 % ||T1||/||T2|| : 4.7951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.955488 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.058866 | | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.043725 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.058756 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.043968 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.041814 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.043755 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.053468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040831 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.5758554179 15.6698230247 2 0.7857300576 21.3808024817 3 0.9952502858 27.0821379133 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.647289589182463 @@ 7 2 -198.437414949473663 @@ 7 3 -198.227894721191632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5722 % Double Excitation Contribution (+/-): 0.2047 % / 1.2232 % ||T1||/||T2|| : 8.3088 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 | 18 | | 0.957696 | | 5 3 | 2 1 | 19 | | -0.244769 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.034887 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.060220 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.032582 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7948 % Double Excitation Contribution (+/-): 0.3424 % / 0.8629 % ||T1||/||T2|| : 9.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.981779 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.034971 | | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.023334 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.030419 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025058 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.023828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6794 % Double Excitation Contribution (+/-): 0.3041 % / 1.0165 % ||T1||/||T2|| : 8.6442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.963158 | | 5 3 | 2 1 | 19 | | -0.223952 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.028909 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.028392 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.029277 | | 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024068 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.024518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.022984 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9324652934 25.3736713604 2 0.9338638726 25.4117286373 3 1.0481963309 28.5228730883 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.290679713666407 @@ 8 2 -198.289281134434020 @@ 8 3 -198.174948676114525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4063 % Double Excitation Contribution : 4.5937 % ||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 7 | 1 1 | 31 | | -0.687123 | | 3 6 | 1 1 | 24 | | 0.687123 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049242 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.049242 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.074478 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.074478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4084 % Double Excitation Contribution : 3.5916 % ||T1||/||T2|| : 5.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.690911 | | 3 6 | 1 1 | 24 | | 0.690911 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049291 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.049291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9488 % Double Excitation Contribution : 98.0512 % ||T1||/||T2|| : 0.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.087343 | | 3 6 | 1 1 | 24 | | 0.087343 | | 6 3 | 1 1 | 14 | | -0.044635 | | 7 2 | 1 1 | 7 | | 0.044635 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.664981 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.664981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.027920 Printed all double excitations greater than 0.198042 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9092218746 24.7411857628 2 0.9340697608 25.4173311388 3 1.0520389483 28.6274360257 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.313923132404824 @@ 8 2 -198.289075246286586 @@ 8 3 -198.171106058753139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7245 % Double Excitation Contribution (+/-): 0.2969 % / 0.9787 % ||T1||/||T2|| : 8.7976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.696023 | | 3 6 | 1 1 | 24 | | 0.696022 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.024733 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.024733 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.029589 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.029589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7833 % Double Excitation Contribution (+/-): 0.3309 % / 0.8859 % ||T1||/||T2|| : 9.0104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.698815 | | 3 6 | 1 1 | 24 | | -0.698815 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.025023 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.025023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1399 % Double Excitation Contribution (+/-): 0.2078 % / 94.6523 % ||T1||/||T2|| : 0.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.127402 | | 3 6 | 1 1 | 24 | | 0.127402 | | 6 3 | 1 1 | 14 | | 0.094375 | | 7 2 | 1 1 | 7 | | 0.094375 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.653486 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.653487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.045343 Printed all double excitations greater than 0.194792 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2231450070395056 Iter. 1: Coupled cluster CC3 energy : -199.2367180431506597 Iter. 2: Coupled cluster CC3 energy : -199.2362234110141515 Iter. 3: Coupled cluster CC3 energy : -199.2365836454616499 Iter. 4: Coupled cluster CC3 energy : -199.2366011859778325 Iter. 5: Coupled cluster CC3 energy : -199.2365921959077468 Iter. 6: Coupled cluster CC3 energy : -199.2365912128542789 Iter. 7: Coupled cluster CC3 energy : -199.2365916926784166 Iter. 8: Coupled cluster CC3 energy : -199.2365914571576582 Iter. 9: Coupled cluster CC3 energy : -199.2365914967425056 Iter. 10: Coupled cluster CC3 energy : -199.2365914826312689 Iter. 11: Coupled cluster CC3 energy : -199.2365914880555806 CC3 energy converged to within 0.10D-07 is -199.236591488056 Final 2-norm of the CC vector function: 7.57374644D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7194867902 Total RSTAR energy: -199.2231450070 Total CC3 energy: -199.2365914881 +--------------------------------------------+ ! 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: 12175 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= 1.088333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7482483353 20.3608729354 2 0.7692803410 20.9331829236 3 1.0880205402 29.6065449480 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.488343152789099 @@ 1 2 -198.467311147074838 @@ 1 3 -198.148570947843751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5733 % Double Excitation Contribution : 99.4267 % ||T1||/||T2|| : 0.0759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.051227 | | 7 7 | 1 1 | 62 | | -0.051227 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.614227 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.277188 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.614227 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.277188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.015143 Printed all double excitations greater than 0.199426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5923 % Double Excitation Contribution : 97.4077 % ||T1||/||T2|| : 0.1631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.138519 | | 6 6 | 1 1 | 55 | | 0.049724 | | 7 7 | 1 1 | 62 | | 0.049724 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.598996 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.270071 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598996 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.270071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.032202 Printed all double excitations greater than 0.197391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1030 % Double Excitation Contribution : 3.8970 % ||T1||/||T2|| : 4.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.198396 | | 3 3 | 1 1 | 34 | | 0.198396 | | 6 6 | 1 1 | 55 | | -0.663579 | | 7 7 | 1 1 | 62 | | 0.663579 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.046030 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.046030 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.041214 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.041214 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.048909 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.048909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039482 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= 1.088021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748258 20.361140 2 0.769289 20.933421 3 1.088020 29.606535 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 -198.148571319672328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5733 % Double Excitation Contribution : 99.4267 % ||T1||/||T2|| : 0.0759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.051229 | | 7 7 | 1 1 | 62 | | -0.051229 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.614227 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.277188 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.614227 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.277188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.015144 Printed all double excitations greater than 0.199426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5923 % Double Excitation Contribution : 97.4077 % ||T1||/||T2|| : 0.1631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.138519 | | 6 6 | 1 1 | 55 | | 0.049724 | | 7 7 | 1 1 | 62 | | 0.049724 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.598996 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.270071 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598996 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.270071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.032202 Printed all double excitations greater than 0.197391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1030 % Double Excitation Contribution : 3.8970 % ||T1||/||T2|| : 4.9659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.198397 | | 3 3 | 1 1 | 34 | | 0.198397 | | 6 6 | 1 1 | 55 | | -0.663579 | | 7 7 | 1 1 | 62 | | 0.663579 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.046030 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.046030 | | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.041214 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.041214 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.048909 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.048909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039482 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= 0.769289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758100 20.628946 2 0.778210 21.176171 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= 0.778210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757844 20.621987 2 0.777978 21.169847 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= 0.777978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.757850 20.622159 2 0.777983 21.170002 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.458608214403711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6138 % Double Excitation Contribution : 99.3862 % ||T1||/||T2|| : 0.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.053110 | | 7 7 | 1 1 | 62 | | -0.053110 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612142 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.278442 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.612142 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.278442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.015669 Printed all double excitations greater than 0.199385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6991 % Double Excitation Contribution : 97.3009 % ||T1||/||T2|| : 0.1666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.140936 | | 6 6 | 1 1 | 55 | | 0.051337 | | 7 7 | 1 1 | 62 | | 0.051337 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.597084 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.271000 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.597084 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.271000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.032858 Printed all double excitations greater than 0.197282 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758428 20.637878 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.758428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758412 20.637454 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.478178998554057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6159 % Double Excitation Contribution : 99.3841 % ||T1||/||T2|| : 0.0787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.053210 | | 7 7 | 1 1 | 62 | | -0.053210 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612023 | | 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.278512 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.612023 | | 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.278512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.015696 Printed all double excitations greater than 0.199383 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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= 1.059775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9935435375 27.0356949283 2 1.0550524937 28.7094387664 3 1.0572128945 28.7682262633 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.243047950552921 @@ 1 2 -198.181538994405429 @@ 1 3 -198.179378593580509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0988 % Double Excitation Contribution (+/-): 0.3255 % / 0.5757 % ||T1||/||T2|| : 10.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.215432 | | 2 2 | 1 1 | 27 | | 0.307099 | | 3 3 | 1 1 | 34 | | 0.307099 | | 5 5 | 1 1 | 41 | | 0.372447 | | 6 6 | 1 1 | 55 | | 0.547351 | | 7 7 | 1 1 | 62 | | 0.547351 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020916 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020523 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9549 % Double Excitation Contribution (+/-): 0.2532 % / 0.7919 % ||T1||/||T2|| : 9.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.279434 | | 3 3 | 1 1 | 34 | | 0.279434 | | 6 6 | 1 1 | 55 | | -0.644333 | | 7 7 | 1 1 | 62 | | 0.644333 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030415 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.021735 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.021735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3008 % Double Excitation Contribution (+/-): 0.3252 % / 1.3740 % ||T1||/||T2|| : 7.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.536010 | | 5 5 | 1 1 | 41 | | -0.754760 | | 5 5 | 2 1 | 42 | | 0.274570 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.032493 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.031965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026071 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= 1.057213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.993540 27.035599 2 1.055048 28.709315 3 1.057212 28.768191 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.179379898774414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0988 % Double Excitation Contribution (+/-): 0.3255 % / 0.5757 % ||T1||/||T2|| : 10.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.215439 | | 2 2 | 1 1 | 27 | | 0.307099 | | 3 3 | 1 1 | 34 | | 0.307099 | | 5 5 | 1 1 | 41 | | 0.372437 | | 6 6 | 1 1 | 55 | | 0.547352 | | 7 7 | 1 1 | 62 | | 0.547352 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020916 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020523 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9549 % Double Excitation Contribution (+/-): 0.2532 % / 0.7919 % ||T1||/||T2|| : 9.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.279434 | | 3 3 | 1 1 | 34 | | 0.279434 | | 6 6 | 1 1 | 55 | | -0.644333 | | 7 7 | 1 1 | 62 | | 0.644333 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030415 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.021735 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.021735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3008 % Double Excitation Contribution (+/-): 0.3252 % / 1.3740 % ||T1||/||T2|| : 7.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.536007 | | 5 5 | 1 1 | 41 | | -0.754766 | | 5 5 | 2 1 | 42 | | 0.274571 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.032493 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.031965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026071 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= 1.055048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.993537 27.035519 2 1.055044 28.709211 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.181547374205849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0988 % Double Excitation Contribution (+/-): 0.3255 % / 0.5757 % ||T1||/||T2|| : 10.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.215439 | | 2 2 | 1 1 | 27 | | 0.307099 | | 3 3 | 1 1 | 34 | | 0.307099 | | 5 5 | 1 1 | 41 | | 0.372437 | | 6 6 | 1 1 | 55 | | 0.547352 | | 7 7 | 1 1 | 62 | | 0.547352 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020916 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020523 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9549 % Double Excitation Contribution (+/-): 0.2532 % / 0.7919 % ||T1||/||T2|| : 9.7306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.279434 | | 3 3 | 1 1 | 34 | | 0.279434 | | 6 6 | 1 1 | 55 | | -0.644333 | | 7 7 | 1 1 | 62 | | 0.644333 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030415 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.021735 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.021735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020446 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.993537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.993506 27.034685 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.243085064201210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1012 % Double Excitation Contribution (+/-): 0.3244 % / 0.5743 % ||T1||/||T2|| : 10.5005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.215428 | | 2 2 | 1 1 | 27 | | 0.307071 | | 3 3 | 1 1 | 34 | | 0.307071 | | 5 5 | 1 1 | 41 | | 0.372390 | | 6 6 | 1 1 | 55 | | 0.547396 | | 7 7 | 1 1 | 62 | | 0.547396 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020865 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020490 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018961 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.080583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3665616301 9.9746493526 2 0.9024500866 24.5569160355 3 1.0777906166 29.3281745654 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.870029857981763 @@ 2 2 -198.334141401504553 @@ 2 3 -198.158800871483521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8438 % Double Excitation Contribution : 4.1562 % ||T1||/||T2|| : 4.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.948880 | | 5 6 | 2 1 | 39 | | -0.228163 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.104179 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057296 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9661 % Double Excitation Contribution : 6.0339 % ||T1||/||T2|| : 3.9463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.218397 | | 5 6 | 2 1 | 39 | | 0.930783 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074656 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.058487 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.067054 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056700 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.059970 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.059327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193872 Printed all double excitations greater than 0.049128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4978 % Double Excitation Contribution : 8.5022 % ||T1||/||T2|| : 3.2805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.947294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060072 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.060372 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.171142 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.086612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191309 Printed all double excitations greater than 0.058317 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= 1.077791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366563 9.974700 2 0.902447 24.556838 3 1.077790 29.328151 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.158801729888353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8438 % Double Excitation Contribution : 4.1562 % ||T1||/||T2|| : 4.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.948881 | | 5 6 | 2 1 | 39 | | -0.228159 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.104179 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057296 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9662 % Double Excitation Contribution : 6.0338 % ||T1||/||T2|| : 3.9463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.218387 | | 5 6 | 2 1 | 39 | | 0.930787 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074655 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.058487 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.067052 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056699 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.059971 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.059324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193872 Printed all double excitations greater than 0.049127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4995 % Double Excitation Contribution : 8.5005 % ||T1||/||T2|| : 3.2809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.947303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060067 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.060356 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.171127 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.086608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191311 Printed all double excitations greater than 0.058311 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= 0.902447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366723 9.979040 2 0.902414 24.555938 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.334177350689743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8669 % Double Excitation Contribution : 4.1331 % ||T1||/||T2|| : 4.8161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.949062 | | 5 6 | 2 1 | 39 | | -0.227921 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.103702 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057115 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0418 % Double Excitation Contribution : 5.9582 % ||T1||/||T2|| : 3.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.217922 | | 5 6 | 2 1 | 39 | | 0.931331 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.073878 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057777 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.066697 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056536 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.059536 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.058680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193950 Printed all double excitations greater than 0.048819 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367178 9.991410 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367177 9.991403 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.869414168168134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9271 % Double Excitation Contribution : 4.0729 % ||T1||/||T2|| : 4.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.949526 | | 5 6 | 2 1 | 39 | | -0.227333 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.102456 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056626 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040363 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.050161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3069821889 8.3534102865 2 0.8795292463 23.9332082450 3 1.0479205011 28.5153673762 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.929609299202667 @@ 2 2 -198.357062241753908 @@ 2 3 -198.188670986981293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.2331 % / 0.9546 % ||T1||/||T2|| : 9.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.957582 | | 5 6 | 2 1 | 39 | | -0.252592 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.043182 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027190 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2001 % Double Excitation Contribution (+/-): 0.4400 % / 1.3600 % ||T1||/||T2|| : 7.3863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.220603 | | 5 6 | 1 1 | 38 | | 0.241087 | | 5 6 | 2 1 | 39 | | 0.927316 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029865 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034400 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034531 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.029143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0809 % Double Excitation Contribution (+/-): 0.8186 % / 2.1004 % ||T1||/||T2|| : 5.7669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.945828 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.059779 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.034285 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.087841 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.044873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034171 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= 1.047921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306982 8.353394 2 0.879523 23.933027 3 1.047910 28.515079 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.188681574886886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.2331 % / 0.9546 % ||T1||/||T2|| : 9.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.957583 | | 5 6 | 2 1 | 39 | | -0.252588 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.043182 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027190 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2000 % Double Excitation Contribution (+/-): 0.4400 % / 1.3600 % ||T1||/||T2|| : 7.3862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.220586 | | 5 6 | 1 1 | 38 | | 0.241079 | | 5 6 | 2 1 | 39 | | 0.927322 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029865 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034400 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034532 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.029143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0810 % Double Excitation Contribution (+/-): 0.8186 % / 2.1004 % ||T1||/||T2|| : 5.7670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.945832 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.059779 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.034285 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.087840 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.044873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034170 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= 0.879523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307121 8.357178 2 0.879477 23.931777 Converged root to diff. 0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.357114852072755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8188 % Double Excitation Contribution (+/-): 0.2321 % / 0.9491 % ||T1||/||T2|| : 9.1466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.957686 | | 5 6 | 2 1 | 39 | | -0.252335 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.042984 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027113 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2216 % Double Excitation Contribution (+/-): 0.4346 % / 1.3439 % ||T1||/||T2|| : 7.4316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.220356 | | 5 6 | 1 1 | 38 | | 0.240571 | | 5 6 | 2 1 | 39 | | 0.927640 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029528 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034201 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034356 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.028939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026672 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307566 8.369306 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307566 8.369307 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.929025096186166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8379 % Double Excitation Contribution (+/-): 0.2294 % / 0.9327 % ||T1||/||T2|| : 9.2222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.957968 | | 5 6 | 2 1 | 39 | | -0.251667 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.042361 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026872 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021561 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.080583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3665616301 9.9746493526 2 0.9024500866 24.5569160355 3 1.0777906166 29.3281745654 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.870029857981763 @@ 3 2 -198.334141401504553 @@ 3 3 -198.158800871483521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8438 % Double Excitation Contribution : 4.1562 % ||T1||/||T2|| : 4.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.948880 | | 5 7 | 2 1 | 42 | | -0.228163 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057296 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049384 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.104179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9661 % Double Excitation Contribution : 6.0339 % ||T1||/||T2|| : 3.9463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.218397 | | 5 7 | 2 1 | 42 | | 0.930783 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.058487 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074656 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.067054 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056700 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.059327 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.059970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193872 Printed all double excitations greater than 0.049128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4978 % Double Excitation Contribution : 8.5022 % ||T1||/||T2|| : 3.2805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.947294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060072 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.060372 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.171142 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.086612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191309 Printed all double excitations greater than 0.058317 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= 1.077791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366563 9.974700 2 0.902447 24.556838 3 1.077790 29.328151 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.158801729888324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8438 % Double Excitation Contribution : 4.1562 % ||T1||/||T2|| : 4.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.948881 | | 5 7 | 2 1 | 42 | | -0.228159 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057296 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049384 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.104179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9662 % Double Excitation Contribution : 6.0338 % ||T1||/||T2|| : 3.9463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.218387 | | 5 7 | 2 1 | 42 | | 0.930787 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.058487 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074655 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.067052 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056699 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.059324 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.059971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.193872 Printed all double excitations greater than 0.049127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4995 % Double Excitation Contribution : 8.5005 % ||T1||/||T2|| : 3.2809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.947303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060067 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.060356 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.171127 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.086608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191311 Printed all double excitations greater than 0.058311 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= 0.902447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366723 9.979040 2 0.902414 24.555938 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.334177350689714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8669 % Double Excitation Contribution : 4.1331 % ||T1||/||T2|| : 4.8161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.949062 | | 5 7 | 2 1 | 42 | | -0.227921 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057115 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049323 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.103702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0418 % Double Excitation Contribution : 5.9582 % ||T1||/||T2|| : 3.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.217922 | | 5 7 | 2 1 | 42 | | 0.931331 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057777 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.073878 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.066697 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056536 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.058680 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.059536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193950 Printed all double excitations greater than 0.048819 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367178 9.991410 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367177 9.991403 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.869414168168134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9271 % Double Excitation Contribution : 4.0729 % ||T1||/||T2|| : 4.8531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.949526 | | 5 7 | 2 1 | 42 | | -0.227333 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056626 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049163 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.102456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040363 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.050161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3069821889 8.3534102865 2 0.8795292463 23.9332082450 3 1.0479205011 28.5153673762 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.929609299202639 @@ 3 2 -198.357062241753908 @@ 3 3 -198.188670986981293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.2331 % / 0.9546 % ||T1||/||T2|| : 9.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.957582 | | 5 7 | 2 1 | 42 | | -0.252592 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027190 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.043182 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2001 % Double Excitation Contribution (+/-): 0.4400 % / 1.3600 % ||T1||/||T2|| : 7.3863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.220603 | | 5 7 | 1 1 | 41 | | 0.241087 | | 5 7 | 2 1 | 42 | | 0.927316 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029865 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034400 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034531 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.029143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0809 % Double Excitation Contribution (+/-): 0.8186 % / 2.1004 % ||T1||/||T2|| : 5.7669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.945828 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.059779 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.034285 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.087841 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.044873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034171 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= 1.047921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306982 8.353394 2 0.879523 23.933027 3 1.047910 28.515079 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.188681574886886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.2331 % / 0.9546 % ||T1||/||T2|| : 9.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.957583 | | 5 7 | 2 1 | 42 | | -0.252588 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027190 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.043182 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2000 % Double Excitation Contribution (+/-): 0.4400 % / 1.3600 % ||T1||/||T2|| : 7.3862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.220586 | | 5 7 | 1 1 | 41 | | 0.241079 | | 5 7 | 2 1 | 42 | | 0.927322 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029865 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034400 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034532 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.029143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0810 % Double Excitation Contribution (+/-): 0.8186 % / 2.1004 % ||T1||/||T2|| : 5.7670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.945832 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.059779 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.034285 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.087840 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.044873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034170 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= 0.879523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307121 8.357178 2 0.879477 23.931777 Converged root to diff. 0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.357114852072726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8188 % Double Excitation Contribution (+/-): 0.2321 % / 0.9491 % ||T1||/||T2|| : 9.1466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.957686 | | 5 7 | 2 1 | 42 | | -0.252335 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027113 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.042984 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2216 % Double Excitation Contribution (+/-): 0.4346 % / 1.3439 % ||T1||/||T2|| : 7.4316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.220356 | | 5 7 | 1 1 | 41 | | 0.240571 | | 5 7 | 2 1 | 42 | | 0.927640 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029528 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034201 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034356 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.028939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026672 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307566 8.369306 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307566 8.369307 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.929025096186137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8379 % Double Excitation Contribution (+/-): 0.2294 % / 0.9327 % ||T1||/||T2|| : 9.2222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.957968 | | 5 7 | 2 1 | 42 | | -0.251667 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026872 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.042361 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021561 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 1.088333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7482485440 20.3608786163 2 1.0840105721 29.4974281664 3 1.0880203654 29.6065401913 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.488342944018200 @@ 4 2 -198.152580915908516 @@ 4 3 -198.148571122650083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3171 % Double Excitation Contribution : 99.6829 % ||T1||/||T2|| : 0.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.038096 | | 7 6 | 1 1 | 24 | | -0.038096 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.913558 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.206135 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.206135 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.240452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.011262 Printed all double excitations greater than 0.199683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3231 % Double Excitation Contribution : 3.6769 % ||T1||/||T2|| : 5.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.212040 | | 3 2 | 1 1 | 7 | | -0.212040 | | 6 7 | 1 1 | 31 | | 0.660028 | | 7 6 | 1 1 | 24 | | -0.660028 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047873 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4553 % Double Excitation Contribution : 4.5447 % ||T1||/||T2|| : 4.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.197729 | | 3 2 | 1 1 | 7 | | 0.197729 | | 6 7 | 1 1 | 31 | | 0.661339 | | 7 6 | 1 1 | 24 | | 0.661339 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.053140 | | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043378 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043378 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.048744 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042637 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= 1.088020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748259 20.361162 2 1.084010 29.497418 3 1.088020 29.606532 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.148571427524729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3171 % Double Excitation Contribution : 99.6829 % ||T1||/||T2|| : 0.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.038097 | | 7 6 | 1 1 | 24 | | -0.038097 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.913558 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.206135 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.206135 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.240452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.011262 Printed all double excitations greater than 0.199683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3231 % Double Excitation Contribution : 3.6769 % ||T1||/||T2|| : 5.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.212040 | | 3 2 | 1 1 | 7 | | -0.212040 | | 6 7 | 1 1 | 31 | | 0.660028 | | 7 6 | 1 1 | 24 | | -0.660028 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047873 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4553 % Double Excitation Contribution : 4.5447 % ||T1||/||T2|| : 4.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.197729 | | 3 2 | 1 1 | 7 | | 0.197729 | | 6 7 | 1 1 | 31 | | 0.661338 | | 7 6 | 1 1 | 24 | | 0.661338 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.053142 | | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043378 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043378 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.048744 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042637 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= 1.084010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748392 20.364790 2 1.084005 29.497285 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.152586182301917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3173 % Double Excitation Contribution : 99.6827 % ||T1||/||T2|| : 0.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.038108 | | 7 6 | 1 1 | 24 | | -0.038108 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.913532 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.206148 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.206148 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.240513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.011265 Printed all double excitations greater than 0.199682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3231 % Double Excitation Contribution : 3.6769 % ||T1||/||T2|| : 5.1183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.212040 | | 3 2 | 1 1 | 7 | | -0.212040 | | 6 7 | 1 1 | 31 | | 0.660028 | | 7 6 | 1 1 | 24 | | -0.660028 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047873 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038351 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758697 20.645201 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.758697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758404 20.637222 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.758404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.758412 20.637450 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.478179136348928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3413 % Double Excitation Contribution : 99.6587 % ||T1||/||T2|| : 0.0585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.039608 | | 7 6 | 1 1 | 24 | | -0.039608 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.910933 | | 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.207264 | | 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.207264 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.247081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.011684 Printed all double excitations greater than 0.199658 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 1.084906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7145981330 19.4452043530 2 1.0550699179 28.7099129042 3 1.0848203784 29.5194641144 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.521993355048380 @@ 4 2 -198.181521570161408 @@ 4 3 -198.151771109694437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0629 % Double Excitation Contribution (+/-): 0.2112 % / 98.7259 % ||T1||/||T2|| : 0.1036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.069756 | | 7 6 | 1 1 | 24 | | -0.069756 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.923822 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.205602 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.205602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.020619 Printed all double excitations greater than 0.198934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9538 % Double Excitation Contribution (+/-): 0.2535 % / 0.7927 % ||T1||/||T2|| : 9.7254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.279470 | | 3 2 | 1 1 | 7 | | 0.279470 | | 6 7 | 1 1 | 31 | | 0.644313 | | 7 6 | 1 1 | 24 | | 0.644313 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.021749 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.021749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5695 % Double Excitation Contribution (+/-): 0.3188 % / 1.1116 % ||T1||/||T2|| : 8.3010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.221628 | | 3 2 | 1 1 | 7 | | 0.221628 | | 6 7 | 1 1 | 31 | | -0.665361 | | 7 6 | 1 1 | 24 | | 0.665361 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.026012 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023995 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.023995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023920 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= 1.084820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.714601 19.445290 2 1.055070 28.709909 3 1.084820 29.519460 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.151771278517572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0629 % Double Excitation Contribution (+/-): 0.2112 % / 98.7259 % ||T1||/||T2|| : 0.1037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.069757 | | 7 6 | 1 1 | 24 | | -0.069757 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.923821 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.205602 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.205602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.020620 Printed all double excitations greater than 0.198934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9538 % Double Excitation Contribution (+/-): 0.2535 % / 0.7927 % ||T1||/||T2|| : 9.7254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.279470 | | 3 2 | 1 1 | 7 | | 0.279470 | | 6 7 | 1 1 | 31 | | 0.644313 | | 7 6 | 1 1 | 24 | | 0.644313 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.021749 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.021749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5695 % Double Excitation Contribution (+/-): 0.3188 % / 1.1116 % ||T1||/||T2|| : 8.3010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.221628 | | 3 2 | 1 1 | 7 | | 0.221628 | | 6 7 | 1 1 | 31 | | -0.665361 | | 7 6 | 1 1 | 24 | | 0.665361 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.026012 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023995 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.023995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023920 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= 1.055070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.715687 19.474832 2 1.055050 28.709364 Converged root to diff. 0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.181541755792040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0708 % Double Excitation Contribution (+/-): 0.2111 % / 98.7181 % ||T1||/||T2|| : 0.1040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.070035 | | 7 6 | 1 1 | 24 | | -0.070035 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.923533 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.205757 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.205757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.020696 Printed all double excitations greater than 0.198926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9550 % Double Excitation Contribution (+/-): 0.2532 % / 0.7918 % ||T1||/||T2|| : 9.7310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.279434 | | 3 2 | 1 1 | 7 | | 0.279434 | | 6 7 | 1 1 | 31 | | 0.644333 | | 7 6 | 1 1 | 24 | | 0.644333 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.021738 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.021738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020445 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.715687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.726986 19.782308 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.726986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.726640 19.772892 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.726640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.726651 19.773179 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.509940512135614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1578 % Double Excitation Contribution (+/-): 0.2104 % / 98.6318 % ||T1||/||T2|| : 0.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.073013 | | 7 6 | 1 1 | 24 | | -0.073013 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.920691 | | 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.207141 | | 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.207141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.021520 Printed all double excitations greater than 0.198839 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 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= 1.022944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7651699437 20.8213333249 2 0.9343970687 25.4262376420 3 1.0206987741 27.7746265037 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.471421544320549 @@ 5 2 -198.302194419320898 @@ 5 3 -198.215892713991849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6420 % Double Excitation Contribution : 4.3580 % ||T1||/||T2|| : 4.6847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.243231 | | 3 7 | 1 1 | 63 | | 0.243231 | | 5 1 | 1 2 | 15 | | 0.895500 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.100303 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3569 % Double Excitation Contribution : 4.6431 % ||T1||/||T2|| : 4.5318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.686961 | | 3 7 | 1 1 | 63 | | -0.686961 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.057059 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.057059 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068333 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2439 % Double Excitation Contribution : 6.7561 % ||T1||/||T2|| : 3.7150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.603370 | | 3 7 | 1 1 | 63 | | 0.603370 | | 5 1 | 1 2 | 15 | | -0.333116 | | 5 1 | 2 2 | 16 | | -0.245326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.065623 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.065623 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.054542 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062506 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062506 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.057920 | | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.052457 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.057920 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.052457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193126 Printed all double excitations greater than 0.051985 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= 1.020699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765174 20.821431 2 0.934394 25.426156 3 1.020696 27.774540 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.215895890174238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6420 % Double Excitation Contribution : 4.3580 % ||T1||/||T2|| : 4.6847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.243242 | | 3 7 | 1 1 | 63 | | 0.243242 | | 5 1 | 1 2 | 15 | | 0.895494 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.100302 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3569 % Double Excitation Contribution : 4.6431 % ||T1||/||T2|| : 4.5318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.686961 | | 3 7 | 1 1 | 63 | | -0.686961 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.057059 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.057059 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068333 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2439 % Double Excitation Contribution : 6.7561 % ||T1||/||T2|| : 3.7150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.603370 | | 3 7 | 1 1 | 63 | | 0.603370 | | 5 1 | 1 2 | 15 | | -0.333116 | | 5 1 | 2 2 | 16 | | -0.245326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.065623 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.065623 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.054542 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062506 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062506 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.057920 | | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.052457 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.057920 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.052457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.193126 Printed all double excitations greater than 0.051985 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= 0.934394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765333 20.825761 2 0.934345 25.424819 Converged root to diff. 0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.302246549042962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.243728 | | 3 7 | 1 1 | 63 | | 0.243728 | | 5 1 | 1 2 | 15 | | 0.895302 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.100114 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3878 % Double Excitation Contribution : 4.6122 % ||T1||/||T2|| : 4.5477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.687078 | | 3 7 | 1 1 | 63 | | -0.687078 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.056885 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.056885 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068132 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.042952 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765626 20.833749 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.765626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765626 20.833737 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.470965714328798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6756 % Double Excitation Contribution : 4.3244 % ||T1||/||T2|| : 4.7037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.244652 | | 3 7 | 1 1 | 63 | | 0.244652 | | 5 1 | 1 2 | 15 | | 0.894926 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.099768 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195628 Printed all double excitations greater than 0.041591 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 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= 0.909222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5763695349 15.6838128612 2 0.8713270513 23.7100151656 3 0.8983575842 24.4455533828 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.660221953149488 @@ 5 2 -198.365264436749840 @@ 5 3 -198.338233903811101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2607 % Double Excitation Contribution (+/-): 0.1537 % / 0.5856 % ||T1||/||T2|| : 11.5872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.951635 | | 5 1 | 2 2 | 16 | | -0.277721 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004081 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008820 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011096 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007573 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004478 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007816 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004484 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012105 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006343 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006132 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006132 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015972 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010068 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006588 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003695 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008714 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008714 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014347 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007870 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004306 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004306 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009487 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006114 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007344 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003623 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003871 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007816 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010615 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006743 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005577 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007772 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009888 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003862 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004617 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003480 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005577 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004459 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007772 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009888 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003862 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004617 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003480 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005539 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003591 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005147 | | 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005539 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008898 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004929 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004233 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004084 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004929 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004233 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004084 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009147 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003505 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005035 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004392 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004346 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003570 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010155 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013556 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003918 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003505 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005035 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004392 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004346 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003570 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010155 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013556 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003918 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009218 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004656 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004157 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003642 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010066 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006576 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004298 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003708 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006934 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005674 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006863 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008146 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005267 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004479 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004271 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004271 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009218 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004656 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004157 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003642 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010066 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006576 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004298 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003708 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006934 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005674 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006863 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008146 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005267 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004271 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004479 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8692 % Double Excitation Contribution (+/-): 0.4115 % / 2.7193 % ||T1||/||T2|| : 5.5624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.676532 | | 3 7 | 1 1 | 63 | | 0.676532 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.093773 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.093773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196844 Printed all double excitations greater than 0.035388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6602 % Double Excitation Contribution (+/-): 0.3686 % / 19.9712 % ||T1||/||T2|| : 1.9790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.627279 | | 3 7 | 1 1 | 63 | | 0.627279 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.291653 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.291653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.178505 Printed all double excitations greater than 0.090199 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= 0.898358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576377 15.684017 2 0.871327 23.710001 3 0.898465 24.448468 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= 0.898465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576377 15.684015 2 0.871327 23.710006 3 0.898464 24.448463 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.338126991416942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2607 % Double Excitation Contribution (+/-): 0.1537 % / 0.5856 % ||T1||/||T2|| : 11.5871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.951635 | | 5 1 | 2 2 | 16 | | -0.277721 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004081 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008820 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011096 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007573 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004478 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007816 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004484 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012105 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006343 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006132 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006132 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015972 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010068 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006588 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003695 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008714 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008714 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014346 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007870 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004306 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004306 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009487 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006114 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007344 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003623 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003871 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007816 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010615 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006743 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005577 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007772 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009888 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003862 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004616 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003480 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005577 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004459 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007772 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009888 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003862 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004616 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003480 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005539 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003591 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005147 | | 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005539 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008898 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004929 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004233 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004084 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004929 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004233 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004084 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009147 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003505 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005036 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004392 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004346 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003570 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010155 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013556 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003918 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003505 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005036 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004392 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004346 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003570 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010155 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013556 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003918 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009218 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004656 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004157 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003642 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010066 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006576 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004298 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003708 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006935 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005674 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006863 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008146 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005267 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004479 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004271 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004271 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009218 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004656 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004157 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003642 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010066 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006576 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004298 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003708 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006935 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005674 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006863 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008146 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005267 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004271 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004479 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.003439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8707 % Double Excitation Contribution (+/-): 0.4112 % / 2.7181 % ||T1||/||T2|| : 5.5638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.676539 | | 3 7 | 1 1 | 63 | | 0.676539 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.093753 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.093753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9340 % Double Excitation Contribution (+/-): 0.3686 % / 19.6974 % ||T1||/||T2|| : 1.9959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.628338 | | 3 7 | 1 1 | 63 | | 0.628338 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.289535 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.289535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.178812 Printed all double excitations greater than 0.089590 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= 0.871327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576413 15.684987 2 0.871356 23.710792 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.365235873283240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2612 % Double Excitation Contribution (+/-): 0.1536 % / 0.5852 % ||T1||/||T2|| : 11.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.951643 | | 5 1 | 2 2 | 16 | | -0.277702 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004080 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008817 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011091 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007572 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004476 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007813 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004483 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012103 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006342 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006129 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006129 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015962 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010063 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006588 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003695 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008709 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008709 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014342 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007867 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004304 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004304 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009485 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006113 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007343 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003622 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003871 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007813 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010612 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006741 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005575 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007766 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009881 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003859 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004614 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003480 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005575 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004458 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007766 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009881 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003859 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004614 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003480 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005539 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003590 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005147 | | 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005539 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008894 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004928 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004233 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004083 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004928 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004233 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004083 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009143 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003502 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005033 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004393 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004346 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003569 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010150 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013551 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003917 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003502 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005033 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004393 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004346 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003569 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010150 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013551 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003917 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009214 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004655 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004156 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003642 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010061 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006571 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004298 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003707 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006917 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005668 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006859 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008143 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005265 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004478 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004269 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004269 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009214 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004655 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004156 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003642 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010061 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006571 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004298 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003707 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006917 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005668 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006859 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008143 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005265 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004269 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004478 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.003438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9357 % Double Excitation Contribution (+/-): 0.4107 % / 2.6536 % ||T1||/||T2|| : 5.6244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.676738 | | 3 7 | 1 1 | 63 | | 0.676738 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.092240 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.092240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035010 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576739 15.693854 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576738 15.693849 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.659853127754218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2655 % Double Excitation Contribution (+/-): 0.1529 % / 0.5816 % ||T1||/||T2|| : 11.6253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.951705 | | 5 1 | 2 2 | 16 | | -0.277540 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004077 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008785 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011050 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007566 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004468 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007796 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004471 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012084 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006331 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006113 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006113 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015855 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010034 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006580 | | 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003696 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008665 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008665 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014298 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007837 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004289 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004289 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009461 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006108 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007337 | | 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003618 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003870 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007796 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010582 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006729 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005564 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007719 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009826 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003843 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004597 | | 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003475 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005564 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004450 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007719 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009826 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003843 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004597 | | 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003475 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005536 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003581 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005143 | | 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005536 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008856 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004925 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004230 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004073 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003433 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004925 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004230 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004073 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003433 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009129 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003480 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005014 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004396 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004342 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003565 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010106 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013516 | | 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003907 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003480 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005014 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004396 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004342 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003565 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010106 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013516 | | 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003907 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009148 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004631 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004145 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003637 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009994 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006533 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004279 | | 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003701 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006824 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005609 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006822 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008124 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005255 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004427 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004243 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004243 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009148 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004631 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004145 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003637 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009994 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006533 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004279 | | 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003701 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006824 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005609 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006822 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008124 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005255 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004243 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004427 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.003428 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.005676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6139224458 16.7056795485 2 0.8068239886 21.9547975428 3 1.0052547605 27.3543735181 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.622669042231081 @@ 6 2 -198.429767499487070 @@ 6 3 -198.231336727508932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2429 % Double Excitation Contribution : 9.7571 % ||T1||/||T2|| : 3.0412 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 | 15 | | 0.919731 | | 5 2 | 2 1 | 16 | | -0.224799 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.090627 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.212114 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075160 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.065261 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.082762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189993 Printed all double excitations greater than 0.062473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1057 % Double Excitation Contribution : 4.8943 % ||T1||/||T2|| : 4.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.965454 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.080838 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.052502 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.059133 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.053931 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.045556 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.063342 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3028 % Double Excitation Contribution : 5.6972 % ||T1||/||T2|| : 4.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.948848 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.067950 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.075995 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.048018 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.068025 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059888 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 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= 1.005255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613923 16.705695 2 0.806823 21.954776 3 1.005254 27.354360 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 -198.231337206275867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2429 % Double Excitation Contribution : 9.7571 % ||T1||/||T2|| : 3.0412 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 | 15 | | 0.919731 | | 5 2 | 2 1 | 16 | | -0.224799 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.090627 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.212114 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075160 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.065261 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.082762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189993 Printed all double excitations greater than 0.062473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1057 % Double Excitation Contribution : 4.8943 % ||T1||/||T2|| : 4.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.965454 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.080838 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.052502 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.059133 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.053931 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.045556 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.063342 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3028 % Double Excitation Contribution : 5.6972 % ||T1||/||T2|| : 4.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.948848 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.067950 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.075995 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.048018 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.068025 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059888 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 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= 0.806823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614230 16.714048 2 0.806630 21.949520 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= 0.806630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614230 16.714055 2 0.806630 21.949511 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.429961760457189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3722 % Double Excitation Contribution : 9.6278 % ||T1||/||T2|| : 3.0637 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 | 15 | | 0.920468 | | 5 2 | 2 1 | 16 | | -0.224656 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.090127 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.210045 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075003 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.064744 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.082175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.190129 Printed all double excitations greater than 0.062058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1588 % Double Excitation Contribution : 4.8412 % ||T1||/||T2|| : 4.4335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.965719 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.080268 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.052301 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.058708 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.053506 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.045145 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.062898 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195099 Printed all double excitations greater than 0.044006 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614511 16.721704 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614511 16.721695 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.622080474095583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4857 % Double Excitation Contribution : 9.5143 % ||T1||/||T2|| : 3.0839 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 | 15 | | 0.921110 | | 5 2 | 2 1 | 16 | | -0.224551 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.089669 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.208206 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.074858 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.064283 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.081686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061690 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.995250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5728157036 15.5871081917 2 0.7869687591 21.4145092660 3 0.9952737619 27.0827767300 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.663775784472762 @@ 6 2 -198.449622728923600 @@ 6 3 -198.241317726124350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0399 % Double Excitation Contribution (+/-): 0.2328 % / 1.7274 % ||T1||/||T2|| : 7.0723 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 | 15 | | 0.954248 | | 5 2 | 2 1 | 16 | | -0.247806 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.042001 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.080950 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029762 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.038473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4641 % Double Excitation Contribution (+/-): 0.4398 % / 1.0961 % ||T1||/||T2|| : 8.0068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.980266 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.040578 | | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025860 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035580 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028975 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9437 % Double Excitation Contribution (+/-): 0.4079 % / 1.6485 % ||T1||/||T2|| : 6.9015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.960956 | | 5 2 | 2 1 | 16 | | -0.220657 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.032879 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.029412 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.044783 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.044515 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.033499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028680 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.995274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572816 15.587109 2 0.786969 21.414511 3 0.995274 27.082778 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.241317662594895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0399 % Double Excitation Contribution (+/-): 0.2328 % / 1.7274 % ||T1||/||T2|| : 7.0723 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 | 15 | | 0.954248 | | 5 2 | 2 1 | 16 | | -0.247806 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.042001 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.080950 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029762 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.038473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4641 % Double Excitation Contribution (+/-): 0.4398 % / 1.0961 % ||T1||/||T2|| : 8.0068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.980266 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.040578 | | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025860 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035580 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028975 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9437 % Double Excitation Contribution (+/-): 0.4079 % / 1.6485 % ||T1||/||T2|| : 6.9015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.960956 | | 5 2 | 2 1 | 16 | | -0.220657 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.032879 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.029412 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.044783 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.044515 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.033499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028680 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= 0.786969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573044 15.593327 2 0.786751 21.408582 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= 0.786751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573044 15.593323 2 0.786750 21.408565 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.449841190924190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0664 % Double Excitation Contribution (+/-): 0.2314 % / 1.7021 % ||T1||/||T2|| : 7.1216 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 | 15 | | 0.954467 | | 5 2 | 2 1 | 16 | | -0.247474 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041743 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.079979 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029511 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.038159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4827 % Double Excitation Contribution (+/-): 0.4344 % / 1.0829 % ||T1||/||T2|| : 8.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.980362 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.040298 | | 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025756 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035305 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028740 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573269 15.599430 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573269 15.599434 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.663322817968606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0909 % Double Excitation Contribution (+/-): 0.2302 % / 1.6788 % ||T1||/||T2|| : 7.1681 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 | 15 | | 0.954667 | | 5 2 | 2 1 | 16 | | -0.247175 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041492 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.079069 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029293 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.037879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027634 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.005676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6139224458 16.7056795485 2 0.8068239886 21.9547975428 3 1.0052547605 27.3543735181 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.622669042231081 @@ 7 2 -198.429767499487070 @@ 7 3 -198.231336727508932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2429 % Double Excitation Contribution : 9.7571 % ||T1||/||T2|| : 3.0412 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 | 18 | | 0.919731 | | 5 3 | 2 1 | 19 | | -0.224799 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.090627 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075160 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.212114 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.065261 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.082762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189993 Printed all double excitations greater than 0.062473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1057 % Double Excitation Contribution : 4.8943 % ||T1||/||T2|| : 4.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.965454 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.080838 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.052502 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.059133 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.045556 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.053931 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046967 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.063342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3028 % Double Excitation Contribution : 5.6972 % ||T1||/||T2|| : 4.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.948848 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.067950 | | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.048018 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.075995 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.068025 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049981 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 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= 1.005255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613923 16.705695 2 0.806823 21.954776 3 1.005254 27.354360 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 -198.231337206275867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2429 % Double Excitation Contribution : 9.7571 % ||T1||/||T2|| : 3.0412 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 | 18 | | 0.919731 | | 5 3 | 2 1 | 19 | | -0.224799 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.090627 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075160 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.212114 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.065261 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.082762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.189993 Printed all double excitations greater than 0.062473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1057 % Double Excitation Contribution : 4.8943 % ||T1||/||T2|| : 4.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.965454 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.080838 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.052502 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.059133 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.045556 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.053931 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046967 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.063342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3028 % Double Excitation Contribution : 5.6972 % ||T1||/||T2|| : 4.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.948848 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.067950 | | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.048018 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.075995 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.068025 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049981 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 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= 0.806823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614230 16.714048 2 0.806630 21.949520 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= 0.806630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614230 16.714055 2 0.806630 21.949511 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.429961760457189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3722 % Double Excitation Contribution : 9.6278 % ||T1||/||T2|| : 3.0637 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 | 18 | | 0.920468 | | 5 3 | 2 1 | 19 | | -0.224656 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.090127 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075003 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.210045 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.064744 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.082175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.190129 Printed all double excitations greater than 0.062058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1588 % Double Excitation Contribution : 4.8412 % ||T1||/||T2|| : 4.4335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.965719 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.080268 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.052301 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.058708 | | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.045145 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.053506 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046559 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.062898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195099 Printed all double excitations greater than 0.044006 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614511 16.721704 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614511 16.721695 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.622080474095583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4857 % Double Excitation Contribution : 9.5143 % ||T1||/||T2|| : 3.0839 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 | 18 | | 0.921110 | | 5 3 | 2 1 | 19 | | -0.224551 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.089669 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.074858 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.208206 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.064283 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.081686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.190248 Printed all double excitations greater than 0.061690 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.995250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5728157036 15.5871081917 2 0.7869687591 21.4145092660 3 0.9952737619 27.0827767300 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.663775784472762 @@ 7 2 -198.449622728923572 @@ 7 3 -198.241317726124322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0399 % Double Excitation Contribution (+/-): 0.2328 % / 1.7274 % ||T1||/||T2|| : 7.0723 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 | 18 | | 0.954248 | | 5 3 | 2 1 | 19 | | -0.247806 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.042001 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.080950 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.038473 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4641 % Double Excitation Contribution (+/-): 0.4398 % / 1.0961 % ||T1||/||T2|| : 8.0068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.980266 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.040578 | | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025860 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035580 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028975 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9437 % Double Excitation Contribution (+/-): 0.4079 % / 1.6485 % ||T1||/||T2|| : 6.9015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.960956 | | 5 3 | 2 1 | 19 | | -0.220657 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.032879 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.029412 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.044783 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.044515 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.033499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028680 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.995274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572816 15.587109 2 0.786969 21.414511 3 0.995274 27.082778 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.241317662594895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0399 % Double Excitation Contribution (+/-): 0.2328 % / 1.7274 % ||T1||/||T2|| : 7.0723 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 | 18 | | 0.954248 | | 5 3 | 2 1 | 19 | | -0.247806 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.042001 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.080950 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.038473 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4641 % Double Excitation Contribution (+/-): 0.4398 % / 1.0961 % ||T1||/||T2|| : 8.0068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.980266 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.040578 | | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025860 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035580 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028975 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9437 % Double Excitation Contribution (+/-): 0.4079 % / 1.6485 % ||T1||/||T2|| : 6.9015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.960956 | | 5 3 | 2 1 | 19 | | -0.220657 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.032879 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.029412 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.044783 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.044515 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.033499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028680 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= 0.786969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573044 15.593327 2 0.786751 21.408582 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= 0.786751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573044 15.593323 2 0.786750 21.408565 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.449841190924190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0664 % Double Excitation Contribution (+/-): 0.2314 % / 1.7021 % ||T1||/||T2|| : 7.1216 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 | 18 | | 0.954467 | | 5 3 | 2 1 | 19 | | -0.247474 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041743 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.079979 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.038159 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4827 % Double Excitation Contribution (+/-): 0.4344 % / 1.0829 % ||T1||/||T2|| : 8.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.980362 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.040298 | | 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025756 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035305 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028740 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024635 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573269 15.599430 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573269 15.599434 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.663322817968606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0909 % Double Excitation Contribution (+/-): 0.2302 % / 1.6788 % ||T1||/||T2|| : 7.1681 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 | 18 | | 0.954667 | | 5 3 | 2 1 | 19 | | -0.247175 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041492 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.079069 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.037879 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027634 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 1.048196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8986643918 24.4539020402 2 0.9344131400 25.4266749625 3 0.9403865639 25.5892200953 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.337927096287984 @@ 8 2 -198.302178348088688 @@ 8 3 -198.296204924188885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9413 % Double Excitation Contribution : 87.0587 % ||T1||/||T2|| : 0.3856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.253991 | | 3 6 | 1 1 | 24 | | -0.253991 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.621034 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.621034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.071948 Printed all double excitations greater than 0.186611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3477 % Double Excitation Contribution : 4.6523 % ||T1||/||T2|| : 4.5271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.686926 | | 3 6 | 1 1 | 24 | | 0.686926 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.057107 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.057107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4769 % Double Excitation Contribution : 15.5231 % ||T1||/||T2|| : 2.3328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.645194 | | 3 6 | 1 1 | 24 | | 0.645194 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.234184 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.234184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.183823 Printed all double excitations greater than 0.078799 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.940387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900702 24.509351 2 0.934347 25.424876 3 0.940649 25.596356 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.940649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900697 24.509221 2 0.934347 25.424885 3 0.940648 25.596342 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.295943200483265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4056 % Double Excitation Contribution : 85.5944 % ||T1||/||T2|| : 0.4102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.267975 | | 3 6 | 1 1 | 24 | | -0.267975 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.615407 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.615407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.075910 Printed all double excitations greater than 0.185034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3857 % Double Excitation Contribution : 4.6143 % ||T1||/||T2|| : 4.5466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.687070 | | 3 6 | 1 1 | 24 | | 0.687070 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.056906 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.056906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2501 % Double Excitation Contribution : 16.7499 % ||T1||/||T2|| : 2.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.640433 | | 3 6 | 1 1 | 24 | | 0.640433 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.246395 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.246395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.182483 Printed all double excitations greater than 0.081853 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.934347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900814 24.512392 2 0.934339 25.424670 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.302252041078845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4933 % Double Excitation Contribution : 85.5067 % ||T1||/||T2|| : 0.4117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.268790 | | 3 6 | 1 1 | 24 | | -0.268790 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.615067 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.615067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.076140 Printed all double excitations greater than 0.184940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3857 % Double Excitation Contribution : 4.6143 % ||T1||/||T2|| : 4.5466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.687070 | | 3 6 | 1 1 | 24 | | 0.687070 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.056906 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.056906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042962 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.900814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901423 24.528954 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.901423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901412 24.528662 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.335179701225059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9811 % Double Excitation Contribution : 85.0189 % ||T1||/||T2|| : 0.4198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.273274 | | 3 6 | 1 1 | 24 | | -0.273274 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.613180 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.613180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.077411 Printed all double excitations greater than 0.184411 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 1.052039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8968028630 24.4032472668 2 0.9237007639 25.1351763809 3 0.9343208249 25.4241629417 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.339788625014904 @@ 8 2 -198.312890724178573 @@ 8 3 -198.302270663155412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6183 % Double Excitation Contribution (+/-): 0.3665 % / 24.0152 % ||T1||/||T2|| : 1.7611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.611393 | | 3 6 | 1 1 | 24 | | 0.611393 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.321350 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.321350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.173918 Printed all double excitations greater than 0.098756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6970 % Double Excitation Contribution (+/-): 0.3142 % / 16.9889 % ||T1||/||T2|| : 2.1862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.633246 | | 3 6 | 1 1 | 24 | | 0.633246 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.270850 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.270850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.181876 Printed all double excitations greater than 0.083194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3165 % Double Excitation Contribution (+/-): 0.4568 % / 1.2267 % ||T1||/||T2|| : 7.6420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.696949 | | 3 6 | 1 1 | 24 | | -0.696949 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.029085 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.029085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025950 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.934321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898104 24.438641 2 0.924876 25.167160 3 0.934272 25.422838 Converged root to diff. 0.000049 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.302319365433817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0047 % Double Excitation Contribution (+/-): 0.3682 % / 20.6271 % ||T1||/||T2|| : 1.9398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.624731 | | 3 6 | 1 1 | 24 | | 0.624731 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.296667 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.296667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.177769 Printed all double excitations greater than 0.091641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9032 % Double Excitation Contribution (+/-): 0.3055 % / 19.7913 % ||T1||/||T2|| : 1.9940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.622073 | | 3 6 | 1 1 | 24 | | 0.622073 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.293399 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.293399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.178777 Printed all double excitations greater than 0.089659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3382 % Double Excitation Contribution (+/-): 0.4516 % / 1.2102 % ||T1||/||T2|| : 7.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.697035 | | 3 6 | 1 1 | 24 | | -0.697035 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.028972 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.028972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025782 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.924876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898201 24.441299 2 0.924974 25.169817 Converged root to diff. -0.000098 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.311617709835815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2506 % Double Excitation Contribution (+/-): 0.3683 % / 20.3811 % ||T1||/||T2|| : 1.9543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.625688 | | 3 6 | 1 1 | 24 | | 0.625688 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.294796 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.294796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.178046 Printed all double excitations greater than 0.091103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6732 % Double Excitation Contribution (+/-): 0.3048 % / 20.0220 % ||T1||/||T2|| : 1.9798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.621147 | | 3 6 | 1 1 | 24 | | 0.621147 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.295178 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.295178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.178520 Printed all double excitations greater than 0.090171 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898468 24.448550 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898467 24.448538 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.338124221769107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9314 % Double Excitation Contribution (+/-): 0.3685 % / 19.7000 % ||T1||/||T2|| : 1.9957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.628327 | | 3 6 | 1 1 | 24 | | 0.628327 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.289563 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.289563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.178809 Printed all double excitations greater than 0.089596 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7194867902 Total MP2 energy: -199.2176107587 Total CC2 energy: -199.2215250265 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0846473 | 29.51475 | 238052.557 | 97.05 | | ^1Ag | 2 | 1.1143796 | 30.32381 | 244578.039 | 96.16 | | ^1Ag | 3 | 1.1454522 | 31.16934 | 251397.688 | 95.13 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9951866 | 27.08040 | 218418.202 | 99.32 | | ^3Ag | 2 | 1.0537347 | 28.67358 | 231268.022 | 99.08 | | ^3Ag | 3 | 1.0675882 | 29.05055 | 234308.523 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3691637 | 10.04546 | 81022.072 | 97.19 | | ^1B3u | 2 | 0.8992645 | 24.47023 | 197365.741 | 95.88 | | ^1B3u | 3 | 1.0744252 | 29.23660 | 235809.072 | 94.88 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3104786 | 8.44855 | 68142.183 | 99.12 | | ^3B3u | 2 | 0.8776056 | 23.88086 | 192612.158 | 98.65 | | ^3B3u | 3 | 1.0449080 | 28.43339 | 229330.785 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3691637 | 10.04546 | 81022.072 | 97.19 | | ^1B2u | 2 | 0.8992645 | 24.47023 | 197365.741 | 95.88 | | ^1B2u | 3 | 1.0744252 | 29.23660 | 235809.072 | 94.88 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3104786 | 8.44855 | 68142.183 | 99.12 | | ^3B2u | 2 | 0.8776056 | 23.88086 | 192612.158 | 98.65 | | ^3B2u | 3 | 1.0449080 | 28.43339 | 229330.785 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0810495 | 29.41685 | 237262.938 | 97.00 | | ^1B1g | 2 | 1.0846470 | 29.51475 | 238052.508 | 96.72 | | ^1B1g | 3 | 1.1963897 | 32.55542 | 262577.185 | 94.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0537340 | 28.67356 | 231267.881 | 99.08 | | ^3B1g | 2 | 1.0820654 | 29.44450 | 237485.903 | 98.86 | | ^3B1g | 3 | 1.1859992 | 32.27268 | 260296.742 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7708249 | 20.97521 | 169176.519 | 97.07 | | ^1B1u | 2 | 0.9304827 | 25.31972 | 204217.347 | 96.62 | | ^1B1u | 3 | 1.0127068 | 27.55715 | 222263.457 | 95.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5854899 | 15.93199 | 128500.177 | 99.45 | | ^3B1u | 2 | 0.8722694 | 23.73566 | 191441.012 | 99.04 | | ^3B1u | 3 | 0.9074626 | 24.69331 | 199165.012 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6301793 | 17.14805 | 138308.375 | 95.98 | | ^1B2g | 2 | 0.8012770 | 21.80386 | 175859.969 | 96.30 | | ^1B2g | 3 | 1.0042912 | 27.32815 | 220416.442 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5811681 | 15.81439 | 127551.652 | 98.90 | | ^3B2g | 2 | 0.7817127 | 21.27149 | 171566.113 | 98.73 | | ^3B2g | 3 | 0.9955808 | 27.09113 | 218504.721 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6301793 | 17.14805 | 138308.375 | 95.98 | | ^1B3g | 2 | 0.8012770 | 21.80386 | 175859.969 | 96.30 | | ^1B3g | 3 | 1.0042912 | 27.32815 | 220416.442 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5811681 | 15.81439 | 127551.652 | 98.90 | | ^3B3g | 2 | 0.7817127 | 21.27149 | 171566.113 | 98.73 | | ^3B3g | 3 | 0.9955808 | 27.09113 | 218504.721 | 98.80 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9304107 | 25.31776 | 204201.537 | 96.76 | | ^1Au | 2 | 0.9304829 | 25.31973 | 204217.392 | 96.62 | | ^1Au | 3 | 1.3494694 | 36.72093 | 296174.288 | 94.91 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9074650 | 24.69338 | 199165.535 | 98.86 | | ^3Au | 2 | 0.9312504 | 25.34061 | 204385.845 | 98.74 | | ^3Au | 3 | 1.3363076 | 36.36278 | 293285.610 | 97.99 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1368777582 2 ^1Ag -198.1071454730 3 ^1Ag -198.0760728691 1 ^3Ag -198.2263384619 2 ^3Ag -198.1677903733 3 ^3Ag -198.1539368317 1 ^1B3u -198.8523612984 2 ^1B3u -198.3222605355 3 ^1B3u -198.1470998272 1 ^3B3u -198.9110463923 2 ^3B3u -198.3439194521 3 ^3B3u -198.1766170749 1 ^1B2u -198.8523612984 2 ^1B2u -198.3222605355 3 ^1B2u -198.1470998272 1 ^3B2u -198.9110463923 2 ^3B2u -198.3439194521 3 ^3B2u -198.1766170749 1 ^1B1g -198.1404755289 2 ^1B1g -198.1368779822 3 ^1B1g -198.0251353320 1 ^3B1g -198.1677910189 2 ^3B1g -198.1394596229 3 ^3B1g -198.0355257949 1 ^1B1u -198.4507000813 2 ^1B1u -198.2910423187 3 ^1B1u -198.2088181929 1 ^3B1u -198.6360351343 2 ^3B1u -198.3492555864 3 ^3B1u -198.3140624544 1 ^1B2g -198.5913456948 2 ^1B2g -198.4202480441 3 ^1B2g -198.2172338109 1 ^3B2g -198.6403569319 2 ^3B2g -198.4398122908 3 ^3B2g -198.2259442523 1 ^1B3g -198.5913456948 2 ^1B3g -198.4202480441 3 ^1B3g -198.2172338109 1 ^3B3g -198.6403569319 2 ^3B3g -198.4398122908 3 ^3B3g -198.2259442523 1 ^1Au -198.2911143550 2 ^1Au -198.2910421134 3 ^1Au -197.8720556627 1 ^3Au -198.3140600681 2 ^3Au -198.2902745854 3 ^3Au -197.8852174485 Total SCF energy: -198.7194867902 Total RSTAR energy: -199.2215250265 Total CCSD energy: -199.2231450070 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9186897 | 24.99882 | 201629.078 | 2.30 | | ^1Ag | 2 | 0.9277841 | 25.24629 | 203625.081 | 7.70 | | ^1Ag | 3 | 1.0883327 | 29.61504 | 238861.416 | 96.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9921337 | 26.99733 | 217748.185 | 99.26 | | ^3Ag | 2 | 1.0539719 | 28.68003 | 231320.082 | 99.13 | | ^3Ag | 3 | 1.0597746 | 28.83793 | 232593.645 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3679111 | 10.01137 | 80747.142 | 96.52 | | ^1B3u | 2 | 0.9038541 | 24.59512 | 198373.041 | 95.44 | | ^1B3u | 3 | 1.0805830 | 29.40416 | 237160.551 | 94.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3076921 | 8.37273 | 67530.615 | 99.00 | | ^3B3u | 2 | 0.8804239 | 23.95755 | 193230.708 | 98.65 | | ^3B3u | 3 | 1.0501614 | 28.57635 | 230483.791 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3679111 | 10.01137 | 80747.142 | 96.52 | | ^1B2u | 2 | 0.9038541 | 24.59512 | 198373.041 | 95.44 | | ^1B2u | 3 | 1.0805830 | 29.40416 | 237160.551 | 94.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3076921 | 8.37273 | 67530.615 | 99.00 | | ^3B2u | 2 | 0.8804239 | 23.95755 | 193230.708 | 98.65 | | ^3B2u | 3 | 1.0501614 | 28.57635 | 230483.791 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9186894 | 24.99881 | 201629.017 | 1.28 | | ^1B1g | 2 | 1.0830713 | 29.47187 | 237706.668 | 96.94 | | ^1B1g | 3 | 1.0883326 | 29.61504 | 238861.383 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8932269 | 24.30594 | 196040.632 | 4.16 | | ^3B1g | 2 | 1.0539759 | 28.68014 | 231320.966 | 99.13 | | ^3B1g | 3 | 1.0849063 | 29.52180 | 238109.405 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7689534 | 20.92429 | 168765.765 | 96.30 | | ^1B1u | 2 | 0.9338638 | 25.41173 | 204959.406 | 96.41 | | ^1B1u | 3 | 1.0229435 | 27.83571 | 224510.154 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5763337 | 15.68284 | 126490.627 | 99.34 | | ^3B1u | 2 | 0.8723459 | 23.73774 | 191457.788 | 98.98 | | ^3B1u | 3 | 0.9092225 | 24.74120 | 199551.270 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6196906 | 16.86264 | 136006.359 | 93.18 | | ^1B2g | 2 | 0.8061090 | 21.93534 | 176920.476 | 96.10 | | ^1B2g | 3 | 1.0056756 | 27.36582 | 220720.272 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5758554 | 15.66982 | 126385.654 | 98.57 | | ^3B2g | 2 | 0.7857301 | 21.38080 | 172447.813 | 98.79 | | ^3B2g | 3 | 0.9952503 | 27.08214 | 218432.188 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6196906 | 16.86264 | 136006.359 | 93.18 | | ^1B3g | 2 | 0.8061090 | 21.93534 | 176920.476 | 96.10 | | ^1B3g | 3 | 1.0056756 | 27.36582 | 220720.272 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5758554 | 15.66982 | 126385.654 | 98.57 | | ^3B3g | 2 | 0.7857301 | 21.38080 | 172447.813 | 98.79 | | ^3B3g | 3 | 0.9952503 | 27.08214 | 218432.188 | 98.68 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9324653 | 25.37367 | 204652.475 | 95.41 | | ^1Au | 2 | 0.9338639 | 25.41173 | 204959.427 | 96.41 | | ^1Au | 3 | 1.0481963 | 28.52287 | 230052.501 | 1.95 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9092219 | 24.74119 | 199551.134 | 98.72 | | ^3Au | 2 | 0.9340698 | 25.41733 | 205004.615 | 98.78 | | ^3Au | 3 | 1.0520389 | 28.62744 | 230895.858 | 5.14 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3044553211 2 ^1Ag -198.2953608648 3 ^1Ag -198.1348123054 1 ^3Ag -198.2310112664 2 ^3Ag -198.1691731531 3 ^3Ag -198.1633703721 1 ^1B3u -198.8552339533 2 ^1B3u -198.3192909200 3 ^1B3u -198.1425620157 1 ^3B3u -198.9154528816 2 ^3B3u -198.3427211131 3 ^3B3u -198.1729835739 1 ^1B2u -198.8552339533 2 ^1B2u -198.3192909200 3 ^1B2u -198.1425620157 1 ^3B2u -198.9154528816 2 ^3B2u -198.3427211131 3 ^3B2u -198.1729835739 1 ^1B1g -198.3044556018 2 ^1B1g -198.1400737243 3 ^1B1g -198.1348124553 1 ^3B1g -198.3299181552 2 ^3B1g -198.1691691245 3 ^3B1g -198.1382387213 1 ^1B1u -198.4541915936 2 ^1B1u -198.2892812313 3 ^1B1u -198.2002014661 1 ^3B1u -198.6468112989 2 ^3B1u -198.3507991315 3 ^3B1u -198.3139225134 1 ^1B2g -198.6034544327 2 ^1B2g -198.4170359983 3 ^1B2g -198.2174694414 1 ^3B2g -198.6472895892 2 ^3B2g -198.4374149495 3 ^3B2g -198.2278947212 1 ^1B3g -198.6034544327 2 ^1B3g -198.4170359983 3 ^1B3g -198.2174694414 1 ^3B3g -198.6472895892 2 ^3B3g -198.4374149495 3 ^3B3g -198.2278947212 1 ^1Au -198.2906797137 2 ^1Au -198.2892811344 3 ^1Au -198.1749486761 1 ^3Au -198.3139231324 2 ^3Au -198.2890752463 3 ^3Au -198.1711060588 Total SCF energy: -198.7194867902 Total RSTAR energy: -199.2231450070 Total CC3 energy: -199.2365914881 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7584125 | 20.63745 | 166452.300 | 0.62 | | ^1Ag | 2 | 0.7779833 | 21.17000 | 170747.591 | 2.70 | | ^1Ag | 3 | 1.0880202 | 29.60653 | 238792.823 | 96.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9935064 | 27.03469 | 218049.454 | 99.10 | | ^3Ag | 2 | 1.0550441 | 28.70921 | 231555.416 | 98.95 | | ^3Ag | 3 | 1.0572116 | 28.76819 | 232031.122 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3671773 | 9.99140 | 80586.106 | 95.93 | | ^1B3u | 2 | 0.9024141 | 24.55594 | 198057.008 | 94.04 | | ^1B3u | 3 | 1.0777898 | 29.32815 | 236547.508 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3075664 | 8.36931 | 67503.020 | 98.84 | | ^3B3u | 2 | 0.8794766 | 23.93178 | 193022.809 | 98.22 | | ^3B3u | 3 | 1.0479099 | 28.51508 | 229989.640 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3671773 | 9.99140 | 80586.106 | 95.93 | | ^1B2u | 2 | 0.9024141 | 24.55594 | 198057.008 | 94.04 | | ^1B2u | 3 | 1.0777898 | 29.32815 | 236547.508 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3075664 | 8.36931 | 67503.020 | 98.84 | | ^3B2u | 2 | 0.8794766 | 23.93178 | 193022.809 | 98.22 | | ^3B2u | 3 | 1.0479099 | 28.51508 | 229989.640 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7584124 | 20.63745 | 166452.270 | 0.34 | | ^1B1g | 2 | 1.0840053 | 29.49728 | 237911.663 | 96.32 | | ^1B1g | 3 | 1.0880201 | 29.60653 | 238792.800 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7266510 | 19.77318 | 159481.454 | 1.16 | | ^3B1g | 2 | 1.0550497 | 28.70936 | 231556.649 | 98.95 | | ^3B1g | 3 | 1.0848202 | 29.51946 | 238090.513 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7656258 | 20.83374 | 168035.433 | 95.68 | | ^1B1u | 2 | 0.9343449 | 25.42482 | 205065.009 | 95.39 | | ^1B1u | 3 | 1.0206956 | 27.77454 | 224016.788 | 93.24 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5767384 | 15.69385 | 126579.438 | 99.27 | | ^3B1u | 2 | 0.8713556 | 23.71079 | 191240.451 | 96.94 | | ^3B1u | 3 | 0.8984645 | 24.44846 | 197190.162 | 79.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6145110 | 16.72170 | 134869.577 | 90.49 | | ^1B2g | 2 | 0.8066297 | 21.94951 | 177034.760 | 95.16 | | ^1B2g | 3 | 1.0052543 | 27.35436 | 220627.811 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5732687 | 15.59943 | 125817.929 | 98.09 | | ^3B2g | 2 | 0.7867503 | 21.40856 | 172671.730 | 98.48 | | ^3B2g | 3 | 0.9952738 | 27.08278 | 218437.354 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6145110 | 16.72170 | 134869.577 | 90.49 | | ^1B3g | 2 | 0.8066297 | 21.94951 | 177034.760 | 95.16 | | ^1B3g | 3 | 1.0052543 | 27.35436 | 220627.811 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5732687 | 15.59943 | 125817.929 | 98.09 | | ^3B3g | 2 | 0.7867503 | 21.40856 | 172671.730 | 98.48 | | ^3B3g | 3 | 0.9952738 | 27.08278 | 218437.354 | 97.94 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9014118 | 24.52866 | 197837.018 | 14.98 | | ^1Au | 2 | 0.9343394 | 25.42467 | 205063.804 | 95.39 | | ^1Au | 3 | 0.9406483 | 25.59634 | 206448.434 | 83.25 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8984673 | 24.44854 | 197190.770 | 79.93 | | ^3Au | 2 | 0.9249738 | 25.16982 | 203008.277 | 79.67 | | ^3Au | 3 | 0.9342721 | 25.42284 | 205049.028 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4781789986 2 ^1Ag -198.4586082144 3 ^1Ag -198.1485713197 1 ^3Ag -198.2430850642 2 ^3Ag -198.1815473742 3 ^3Ag -198.1793798988 1 ^1B3u -198.8694141682 2 ^1B3u -198.3341773507 3 ^1B3u -198.1588017299 1 ^3B3u -198.9290250962 2 ^3B3u -198.3571148521 3 ^3B3u -198.1886815749 1 ^1B2u -198.8694141682 2 ^1B2u -198.3341773507 3 ^1B2u -198.1588017299 1 ^3B2u -198.9290250962 2 ^3B2u -198.3571148521 3 ^3B2u -198.1886815749 1 ^1B1g -198.4781791363 2 ^1B1g -198.1525861823 3 ^1B1g -198.1485714275 1 ^3B1g -198.5099405121 2 ^3B1g -198.1815417558 3 ^3B1g -198.1517712785 1 ^1B1u -198.4709657143 2 ^1B1u -198.3022465490 3 ^1B1u -198.2158958902 1 ^3B1u -198.6598531278 2 ^3B1u -198.3652358733 3 ^3B1u -198.3381269914 1 ^1B2g -198.6220804741 2 ^1B2g -198.4299617605 3 ^1B2g -198.2313372063 1 ^3B2g -198.6633228180 2 ^3B2g -198.4498411909 3 ^3B2g -198.2413176626 1 ^1B3g -198.6220804741 2 ^1B3g -198.4299617605 3 ^1B3g -198.2313372063 1 ^3B3g -198.6633228180 2 ^3B3g -198.4498411909 3 ^3B3g -198.2413176626 1 ^1Au -198.3351797012 2 ^1Au -198.3022520411 3 ^1Au -198.2959432005 1 ^3Au -198.3381242218 2 ^3Au -198.3116177098 3 ^3Au -198.3023193654 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7613.543 1899.562 Date and time (Linux) : Wed Oct 9 12:18:07 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 6 minutes 54 seconds Total wall time used in DALTON: 31 minutes 40 seconds Date and time (Linux) : Wed Oct 9 12:18:07 2019 Host name : nazare078.cluster