************************************************************************ *************** 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 11:59:01 2019 Host name : nazare020.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 2.700 ******************************************************************* *********** 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 1.35000000 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 1.3500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 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: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.391745 0.000000 1.000000 0.000000 IC 19.391745 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26061.55 MHz ( 0.869320 cm-1) @ Nuclear repulsion energy : 30.000000000000 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 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.10 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.385499 -1.779386 -0.793208 Huckel EHT eigenvalues for symmetry : 2 -0.798092 Huckel EHT eigenvalues for symmetry : 3 -0.798092 Huckel EHT eigenvalues for symmetry : 5 -26.385199 -1.458405 -0.568703 Huckel EHT eigenvalues for symmetry : 6 -0.661908 Huckel EHT eigenvalues for symmetry : 7 -0.661908 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:59:01 2019 Host name : nazare020.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 -198.632368423 1.88D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001883 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.744544525 4.01D-01 -1.12D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000359 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.749893967 8.39D-02 -5.35D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001964 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.750419099 2.81D-02 -5.25D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001239 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.750458973 6.20D-03 -3.99D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001473 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.750460888 5.83D-04 -1.91D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001424 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.750460909 6.38D-05 -2.12D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001426 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.750460909 5.31D-06 -3.14D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001426 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.750460909 4.11D-07 -2.27D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.750460909293 4.11D-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 -26.43046850 -1.75633976 -0.74374952 0.68309140 0.95573691 2.09563709 2.33322636 3.21206847 3.85322065 6.85346385 7.16437802 8.70592540 8.86158355 9.55538289 13.31879299 21.99676393 2 B3u -0.80595759 0.81036003 1.88100002 3.75919789 6.91293073 7.31912429 8.68374306 8.86391384 3 B2u -0.80595759 0.81036003 1.88100002 3.75919789 6.91293073 7.31912429 8.68374306 8.86391384 4 B1g 2.09563709 7.16437802 8.70592540 5 B1u -26.43023677 -1.50158023 0.08076401 0.77287310 1.21568242 2.31648679 3.20421284 3.43191783 5.19631305 7.41662942 8.21010908 8.84969027 9.15190996 11.23736068 14.49278348 22.31559199 6 B2g -0.66813678 0.94154761 2.79519842 4.02060614 7.34297093 7.71556182 9.00915823 9.38490970 7 B3g -0.66813678 0.94154761 2.79519842 4.02060614 7.34297093 7.71556182 9.00915823 9.38490970 8 Au 2.31648679 7.41662942 8.84969027 E(LUMO) : 0.08076401 au (symmetry 5) - E(HOMO) : -0.66813678 au (symmetry 6) ------------------------------------------ gap : 0.74890079 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.132 0.026 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.750460909293 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -228.750460909293 @ Final gradient norm: 0.000000411218 Date and time (Linux) : Wed Oct 9 11:59:01 2019 Host name : nazare020.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 0.7037 -0.0028 0.0039 0.0356 0.0024 -0.0000 0.0649 2 F :s -0.0119 0.6625 0.1659 -0.2118 0.0392 -0.0000 0.4432 3 F :s 0.0039 0.0028 -0.0063 -0.5126 0.1158 0.0000 0.0076 4 F :s 0.0013 -0.0342 0.0831 2.0642 -0.2229 0.0000 -0.2436 5 F :pz -0.0018 -0.0780 0.6217 -0.0576 -0.0852 0.0000 -0.3354 6 F :pz 0.0006 -0.0180 0.0357 -0.1320 -1.0619 -0.0000 -0.1615 7 F :pz 0.0006 0.0141 -0.0067 0.2117 0.9917 -0.0000 0.3739 8 F :dxx 0.0009 -0.0001 0.0007 -0.0511 0.0083 0.0052 0.0020 9 F :dyy 0.0009 -0.0001 0.0007 -0.0511 0.0083 -0.0052 0.0020 10 F :dzz 0.0008 0.0018 -0.0042 -0.0533 0.0164 0.0000 -0.0166 11 F :dxx 0.0016 0.0003 -0.0012 -0.3614 0.0648 -0.3483 0.1654 12 F :dyy 0.0016 0.0003 -0.0012 -0.3614 0.0648 0.3483 0.1654 13 F :dzz 0.0015 0.0100 -0.0246 -0.3780 0.1440 -0.0000 -0.3650 14 F :fxxz 0.0001 0.0016 -0.0031 0.0126 0.0681 0.0061 0.0164 15 F :fyyz 0.0001 0.0016 -0.0031 0.0126 0.0681 -0.0061 0.0164 16 F :fzzz 0.0001 -0.0002 0.0002 0.0097 0.0705 0.0000 0.0106 Orbital 8 9 10 11 12 13 1 F :s -0.6461 0.0762 0.2274 0.0000 -0.0000 0.0584 2 F :s -2.9667 0.2700 0.7722 0.0000 -0.0000 0.2234 3 F :s 0.9786 -0.0577 -0.2955 -0.0000 0.0000 -0.1023 4 F :s -0.7273 0.0337 -0.0398 -0.0000 0.0000 0.0050 5 F :pz 0.0590 2.4586 -0.2136 -0.0000 0.0000 -0.1292 6 F :pz -0.1032 -3.9804 0.9865 0.0000 -0.0000 2.7077 7 F :pz 0.0691 -0.0967 -0.1447 -0.0000 0.0000 -0.4072 8 F :dxx 0.1382 -0.0131 -0.0724 -0.0176 0.4073 0.1491 9 F :dyy 0.1382 -0.0131 -0.0724 0.0176 -0.4073 0.1491 10 F :dzz 0.1396 -0.0064 -0.0280 0.0000 0.0000 -0.3547 11 F :dxx 0.8452 0.0309 -0.1166 -0.0055 -0.1948 -0.1612 12 F :dyy 0.8452 0.0309 -0.1166 0.0055 0.1948 -0.1612 13 F :dzz 0.6641 -0.1590 -0.1387 -0.0000 0.0000 0.1507 14 F :fxxz -0.0005 0.2773 0.1477 -0.3510 -0.0196 -0.4331 15 F :fyyz -0.0005 0.2773 0.1477 0.3510 0.0196 -0.4331 16 F :fzzz 0.0056 0.2791 -0.2950 -0.0000 0.0000 -0.4120 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6815 -0.2513 0.1996 -2.4269 -0.2136 -0.0000 0.0543 2 F :px 0.0024 -0.8662 -0.2661 4.0132 0.2270 0.0000 -0.1523 3 F :px -0.0154 0.8939 0.0414 0.2288 0.0311 -0.0000 -0.0204 4 F :dxz -0.0025 -0.0022 -0.0069 0.0073 -0.0555 0.0000 0.8085 5 F :dxz -0.0138 0.0165 0.6406 0.0740 -0.0432 -0.0000 -0.3609 6 F :fxxx -0.0009 0.0620 0.0217 -0.2946 0.1080 -0.1443 0.0276 7 F :fxyy -0.0009 0.0620 0.0217 -0.2946 0.1080 0.4328 0.0276 8 F :fxzz 0.0028 0.0586 0.0073 -0.2726 -0.4345 -0.0000 -0.0306 Orbital 8 1 F :px 0.0560 2 F :px 3.2126 3 F :px -0.4239 5 F :dxz 0.0206 6 F :fxxx -0.5313 7 F :fxyy -0.5313 8 F :fxzz -0.5815 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6815 -0.2513 0.1996 -2.4269 -0.2136 -0.0000 0.0543 2 F :py 0.0024 -0.8662 -0.2661 4.0132 0.2270 0.0000 -0.1523 3 F :py -0.0154 0.8939 0.0414 0.2288 0.0311 -0.0000 -0.0204 4 F :dyz -0.0025 -0.0022 -0.0069 0.0073 -0.0555 0.0000 0.8085 5 F :dyz -0.0138 0.0165 0.6406 0.0740 -0.0432 -0.0000 -0.3609 6 F :fxxy -0.0009 0.0620 0.0217 -0.2946 0.1080 0.4328 0.0276 7 F :fyyy -0.0009 0.0620 0.0217 -0.2946 0.1080 -0.1443 0.0276 8 F :fyzz 0.0028 0.0586 0.0073 -0.2726 -0.4345 -0.0000 -0.0306 Orbital 8 1 F :py 0.0560 2 F :py 3.2126 3 F :py -0.4239 5 F :dyz 0.0206 6 F :fxxy -0.5313 7 F :fyyy -0.5313 8 F :fyzz -0.5815 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0104 0.0353 0.8147 2 F :dxy 0.6966 0.0110 -0.3896 3 F :fxyz -0.0121 0.7019 -0.0392 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0007 0.0024 0.0520 -0.0937 0.0000 -0.1673 2 F :s -0.0121 0.7207 -0.2112 -0.0068 -0.5410 0.0000 -0.6036 3 F :s 0.0040 0.0043 -0.0094 -0.2765 -0.6592 -0.0000 -0.2057 4 F :s 0.0002 0.0151 -0.2223 0.6654 4.8175 -0.0000 2.8408 5 F :pz -0.0018 0.0911 0.7314 -0.2867 0.0480 0.0000 -0.9949 6 F :pz 0.0011 -0.0076 -0.0550 -0.6140 0.5057 0.0000 1.4680 7 F :pz 0.0010 -0.0161 0.3115 1.0978 -2.0428 0.0000 -1.2438 8 F :dxx 0.0009 0.0013 -0.0029 -0.0336 -0.0452 -0.0010 -0.0016 9 F :dyy 0.0009 0.0013 -0.0029 -0.0336 -0.0452 0.0010 -0.0016 10 F :dzz 0.0009 -0.0006 0.0013 -0.0254 -0.0583 0.0000 0.0012 11 F :dxx 0.0018 0.0026 -0.0057 -0.1714 -0.5110 0.3621 -0.4466 12 F :dyy 0.0018 0.0026 -0.0057 -0.1714 -0.5110 -0.3621 -0.4466 13 F :dzz 0.0015 -0.0014 0.0025 -0.2311 -0.5022 -0.0000 0.3602 14 F :fxxz 0.0000 0.0001 0.0047 0.0401 -0.0335 0.0029 -0.1089 15 F :fyyz 0.0000 0.0001 0.0047 0.0401 -0.0335 -0.0029 -0.1089 16 F :fzzz 0.0000 0.0007 0.0053 0.0422 -0.0314 -0.0000 -0.0987 Orbital 8 9 10 11 12 1 F :s -0.5930 -0.1499 0.0000 0.0069 -0.0000 2 F :s -2.7410 -0.7629 0.0000 -0.0938 -0.0000 3 F :s 1.1047 0.2103 -0.0000 0.0642 -0.0000 4 F :s -2.2608 -0.2416 -0.0000 -0.5567 0.0000 5 F :pz -0.5954 2.4015 -0.0000 0.4688 0.0000 6 F :pz 0.8535 -4.1214 0.0000 0.3757 -0.0000 7 F :pz 0.7059 -0.4100 0.0000 -0.0137 -0.0000 8 F :dxx 0.1457 0.0119 0.0319 -0.1134 0.4106 9 F :dyy 0.1457 0.0119 -0.0319 -0.1134 -0.4106 10 F :dzz 0.1307 0.0336 0.0000 0.2560 -0.0000 11 F :dxx 0.9549 0.1181 -0.0050 0.1569 -0.2156 12 F :dyy 0.9549 0.1181 0.0050 0.1569 0.2156 13 F :dzz 0.8160 0.6364 -0.0000 0.0296 -0.0000 14 F :fxxz -0.0625 0.2023 -0.3543 0.0651 0.0324 15 F :fyyz -0.0625 0.2023 0.3543 0.0651 -0.0324 16 F :fzzz -0.0651 0.3089 -0.0000 -0.2785 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7453 -0.1821 -0.1408 -2.5152 -0.0000 -0.1777 -0.1110 2 F :px -0.0066 -0.9195 0.3480 4.1808 0.0000 -0.2844 3.2937 3 F :px 0.0109 1.2596 -0.3113 0.0512 -0.0000 0.1226 -0.5366 4 F :dxz -0.0001 0.0066 0.0085 0.0010 0.0000 -0.2522 -0.3480 5 F :dxz 0.0017 0.0104 0.8254 -0.0444 -0.0000 0.0396 0.1990 6 F :fxxx 0.0004 0.0634 -0.0282 -0.2907 -0.1444 -0.0306 -0.5275 7 F :fxyy 0.0004 0.0634 -0.0282 -0.2907 0.4332 -0.0306 -0.5275 8 F :fxzz 0.0013 0.0646 -0.0062 -0.3152 -0.0000 0.4961 -0.5002 Orbital 8 1 F :px 0.1434 2 F :px -1.5533 3 F :px 0.0614 4 F :dxz -0.7324 5 F :dxz 0.5514 6 F :fxxx 0.2841 7 F :fxyy 0.2841 8 F :fxzz 0.0379 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7453 -0.1821 -0.1408 -2.5152 -0.0000 -0.1777 -0.1110 2 F :py -0.0066 -0.9195 0.3480 4.1808 0.0000 -0.2844 3.2937 3 F :py 0.0109 1.2596 -0.3113 0.0512 -0.0000 0.1226 -0.5366 4 F :dyz -0.0001 0.0066 0.0085 0.0010 0.0000 -0.2522 -0.3480 5 F :dyz 0.0017 0.0104 0.8254 -0.0444 -0.0000 0.0396 0.1990 6 F :fxxy 0.0004 0.0634 -0.0282 -0.2907 0.4332 -0.0306 -0.5275 7 F :fyyy 0.0004 0.0634 -0.0282 -0.2907 -0.1444 -0.0306 -0.5275 8 F :fyzz 0.0013 0.0646 -0.0062 -0.3152 -0.0000 0.4961 -0.5002 Orbital 8 1 F :py 0.1434 2 F :py -1.5533 3 F :py 0.0614 4 F :dyz -0.7324 5 F :dyz 0.5514 6 F :fxxy 0.2841 7 F :fyyy 0.2841 8 F :fyzz 0.0379 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0019 -0.0638 -0.8213 2 F :dxy 0.7241 0.0100 0.4312 3 F :fxyz 0.0058 0.7087 -0.0647 Total CPU time used in SIRIUS : 0.17 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 11:59:01 2019 Host name : nazare020.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 -26.4305 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4302 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 : -199.2781556114954640 Iter. 1: Coupled cluster CC2 energy : -199.2781350673384395 Iter. 2: Coupled cluster CC2 energy : -199.2850505935256535 Iter. 3: Coupled cluster CC2 energy : -199.2862899456552839 Iter. 4: Coupled cluster CC2 energy : -199.2862340078958141 Iter. 5: Coupled cluster CC2 energy : -199.2862259935509428 Iter. 6: Coupled cluster CC2 energy : -199.2862342036530379 Iter. 7: Coupled cluster CC2 energy : -199.2862339678943044 Iter. 8: Coupled cluster CC2 energy : -199.2862339005410490 Iter. 9: Coupled cluster CC2 energy : -199.2862339002809335 CC2 energy converged to within 0.10D-07 is -199.286233900281 Final 2-norm of the CC vector function: 8.26632790D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7504609093 Total MP2 energy: -199.2781556115 Total CC2 energy: -199.2862339003 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9782247284 26.6188489294 2 1.0840338640 29.4980619686 3 1.1092037841 30.1829703351 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.308009171835948 @@ 1 2 -198.202200036328207 @@ 1 3 -198.177030116223364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0450 % Double Excitation Contribution : 8.9550 % ||T1||/||T2|| : 3.1886 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 | | 0.197723 | | 5 5 | 1 1 | 41 | | 0.917506 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.147743 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.162352 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.064079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190835 Printed all double excitations greater than 0.059850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9068 % Double Excitation Contribution : 4.0932 % ||T1||/||T2|| : 4.8405 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 | | 0.914425 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.066093 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.065357 | | 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.057201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4940 % Double Excitation Contribution : 8.5060 % ||T1||/||T2|| : 3.2797 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 | | 0.305293 | | 2 2 | 1 1 | 27 | | 0.473877 | | 3 3 | 1 1 | 34 | | 0.473877 | | 6 6 | 1 1 | 55 | | -0.426453 | | 7 7 | 1 1 | 62 | | -0.426453 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.094302 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.094302 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.129275 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.129275 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.070138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.191305 Printed all double excitations greater than 0.058330 -------------------------- 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. 41 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8912167451 24.2512412656 2 1.0047579303 27.3408540782 3 1.0583894031 28.8002406902 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.395017155168830 @@ 1 2 -198.281475970023791 @@ 1 3 -198.227844497229228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6898 % Double Excitation Contribution (+/-): 0.2541 % / 1.0561 % ||T1||/||T2|| : 8.6790 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 | | 0.960452 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.048475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1770 % Double Excitation Contribution (+/-): 0.3713 % / 0.4516 % ||T1||/||T2|| : 10.9779 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 | | -0.382750 | | 2 2 | 1 1 | 27 | | -0.504189 | | 3 3 | 1 1 | 34 | | -0.504183 | | 6 6 | 1 1 | 55 | | -0.386319 | | 7 7 | 1 1 | 62 | | -0.386324 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.023353 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.023352 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025875 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.025875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8557 % Double Excitation Contribution (+/-): 0.3863 % / 0.7581 % ||T1||/||T2|| : 9.2945 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 | | -0.605843 | | 3 3 | 1 1 | 34 | | 0.605909 | | 6 6 | 1 1 | 55 | | -0.354659 | | 7 7 | 1 1 | 62 | | 0.354660 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.034207 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.034213 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.038439 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.038448 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.025822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 ******************************************************************************* -------------------------- 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 0.1696043886 4.6151701822 2 0.9332908988 25.3961372273 3 0.9792771428 26.6474865811 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.116629511668492 @@ 2 2 -198.352943001467963 @@ 2 3 -198.306956757467674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4867 % Double Excitation Contribution : 4.5133 % ||T1||/||T2|| : 4.5997 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 | | 0.969429 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.145601 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.043061 | | 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.044604 | | 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.047080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7873 % Double Excitation Contribution : 6.2127 % ||T1||/||T2|| : 3.8854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.960475 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.052967 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.134173 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.055539 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.074678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193688 Printed all double excitations greater than 0.049851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0700 % Double Excitation Contribution : 6.9300 % ||T1||/||T2|| : 3.6647 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 | | 0.962367 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.065757 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.062917 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.176263 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.192946 Printed all double excitations greater than 0.052650 ******************************************************************************* -------------------------- 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 0.1230899617 3.3494482405 2 0.9085154285 24.7219623858 3 0.9576078661 26.0578355667 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.163143938568766 @@ 2 2 -198.377718471773022 @@ 2 3 -198.328626034190506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7562 % Double Excitation Contribution (+/-): 0.2887 % / 0.9551 % ||T1||/||T2|| : 8.9105 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 | | 0.984000 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.061240 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4428 % Double Excitation Contribution (+/-): 0.5312 % / 1.0259 % ||T1||/||T2|| : 7.9510 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 | | 0.405519 | | 5 6 | 2 1 | 39 | | 0.895063 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.049743 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.049980 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.025865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4296 % Double Excitation Contribution (+/-): 1.4274 % / 2.1430 % ||T1||/||T2|| : 5.1969 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 | | 0.897114 | | 5 6 | 2 1 | 39 | | -0.369915 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.085028 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.053446 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.055731 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.096123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196397 Printed all double excitations greater than 0.037791 ******************************************************************************* -------------------------- 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 0.1696043886 4.6151701822 2 0.9332908988 25.3961372273 3 0.9792771428 26.6474865811 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.116629511668492 @@ 3 2 -198.352943001467963 @@ 3 3 -198.306956757467646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4867 % Double Excitation Contribution : 4.5133 % ||T1||/||T2|| : 4.5997 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 | | 0.969429 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.043061 | | 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.044604 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.145601 | | 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.047080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195435 Printed all double excitations greater than 0.042489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7873 % Double Excitation Contribution : 6.2127 % ||T1||/||T2|| : 3.8854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.960475 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.052967 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.134173 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.074678 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.055539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193688 Printed all double excitations greater than 0.049851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0700 % Double Excitation Contribution : 6.9300 % ||T1||/||T2|| : 3.6647 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 | | 0.962367 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.065757 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053617 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.062917 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.176263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.192946 Printed all double excitations greater than 0.052650 ******************************************************************************* -------------------------- 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 0.1230899617 3.3494482405 2 0.9085154285 24.7219623858 3 0.9576078661 26.0578355667 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.163143938568766 @@ 3 2 -198.377718471773022 @@ 3 3 -198.328626034190506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7562 % Double Excitation Contribution (+/-): 0.2887 % / 0.9551 % ||T1||/||T2|| : 8.9105 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 | | 0.984000 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.061240 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4428 % Double Excitation Contribution (+/-): 0.5312 % / 1.0259 % ||T1||/||T2|| : 7.9510 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 | | 0.405519 | | 5 7 | 2 1 | 42 | | 0.895063 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.049743 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.049980 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.025865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4296 % Double Excitation Contribution (+/-): 1.4274 % / 2.1430 % ||T1||/||T2|| : 5.1969 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 | | 0.897114 | | 5 7 | 2 1 | 42 | | -0.369915 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.085028 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.053446 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.055731 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.096123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196397 Printed all double excitations greater than 0.037791 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0919135268 29.7124785013 2 1.0947883446 29.7907062737 3 1.1204436037 30.4888213863 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.194320373500972 @@ 4 2 -198.191445555674534 @@ 4 3 -198.165790296565518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4339 % Double Excitation Contribution : 4.5661 % ||T1||/||T2|| : 4.5717 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 | | -0.662942 | | 3 2 | 1 1 | 7 | | 0.662942 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.103479 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.103479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.195381 Printed all double excitations greater than 0.042737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3016 % Double Excitation Contribution : 5.6984 % ||T1||/||T2|| : 4.0680 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 | | -0.679694 | | 3 2 | 1 1 | 7 | | -0.679694 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.115275 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.115275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194218 Printed all double excitations greater than 0.047743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5902 % Double Excitation Contribution : 6.4098 % ||T1||/||T2|| : 3.8211 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 | | 0.681736 | | 7 6 | 1 1 | 24 | | 0.681736 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.105589 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.105589 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.068887 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.068887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.193484 Printed all double excitations greater than 0.050635 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0583847685 28.8001145785 2 1.0920624066 29.7165297267 3 1.1139173380 30.3112326630 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.227849131749821 @@ 4 2 -198.194171493702441 @@ 4 3 -198.172316562261130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8556 % Double Excitation Contribution (+/-): 0.3863 % / 0.7581 % ||T1||/||T2|| : 9.2941 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 | | -0.605867 | | 3 2 | 1 1 | 7 | | -0.605867 | | 6 7 | 1 1 | 31 | | -0.354676 | | 7 6 | 1 1 | 24 | | -0.354676 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.034210 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.034210 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.038442 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.038442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1005 % Double Excitation Contribution (+/-): 0.6775 % / 1.2220 % ||T1||/||T2|| : 7.1865 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 | | 0.674700 | | 3 2 | 1 1 | 7 | | -0.674700 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.047894 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.047894 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.053085 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.053085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2345 % Double Excitation Contribution (+/-): 1.5554 % / 2.2100 % ||T1||/||T2|| : 5.0554 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 | | -0.329204 | | 3 2 | 1 1 | 7 | | -0.329204 | | 6 7 | 1 1 | 31 | | 0.609856 | | 7 6 | 1 1 | 24 | | 0.609856 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.053169 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.053169 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.053060 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.056981 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.053060 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.056981 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.056922 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.056922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.196198 Printed all double excitations greater than 0.038810 ******************************************************************************* -------------------------- 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. 63 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5614058834 15.2766311910 2 0.9758828110 26.5551221133 3 1.0402856529 28.3076125888 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.724828016876586 @@ 5 2 -198.310351089306209 @@ 5 3 -198.245948247393898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8674 % Double Excitation Contribution : 3.1326 % ||T1||/||T2|| : 5.5608 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 | | 0.930326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.086668 | | 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.042076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8694 % Double Excitation Contribution : 5.1306 % ||T1||/||T2|| : 4.3001 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 | | -0.687486 | | 3 7 | 1 1 | 63 | | 0.687486 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.099973 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.099973 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.067280 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.067280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.194802 Printed all double excitations greater than 0.045302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0770 % Double Excitation Contribution : 6.9230 % ||T1||/||T2|| : 3.6667 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 | | 0.578193 | | 3 7 | 1 1 | 63 | | 0.578193 | | 5 1 | 1 1 | 1 | | -0.234762 | | 5 1 | 2 2 | 16 | | -0.382019 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.110575 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.110575 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.067179 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061700 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.192953 Printed all double excitations greater than 0.052623 ******************************************************************************* -------------------------- 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. 63 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2567203755 6.9857167721 2 0.9153165721 24.9070309185 3 0.9521548073 25.9094502881 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.029513524786069 @@ 5 2 -198.370917328132236 @@ 5 3 -198.334079093007887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5253 % Double Excitation Contribution (+/-): 0.1231 % / 0.3517 % ||T1||/||T2|| : 14.4791 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 | | 0.984528 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.016106 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5679 % Double Excitation Contribution (+/-): 0.6161 % / 0.8160 % ||T1||/||T2|| : 8.2963 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 | | 0.674960 | | 3 7 | 1 1 | 63 | | 0.674960 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.044929 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.044929 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.038817 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.038817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1972 % Double Excitation Contribution (+/-): 0.6909 % / 1.1120 % ||T1||/||T2|| : 7.3803 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 | | 0.695198 | | 3 7 | 1 1 | 63 | | -0.695198 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.047938 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.047938 | | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.026988 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.026988 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.044336 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.044336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026854 ******************************************************************************* -------------------------- 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.848 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2929723230 7.9721824448 2 0.8533620192 23.2211617750 3 1.0509216065 28.5970316084 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.993261577254373 @@ 6 2 -198.432871881067854 @@ 6 3 -198.235312293802338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0451 % Double Excitation Contribution : 5.9549 % ||T1||/||T2|| : 3.9740 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 | | 0.962609 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.049239 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.178955 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.050958 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.059697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4654 % Double Excitation Contribution : 5.5346 % ||T1||/||T2|| : 4.1313 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 | | 0.966711 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.140823 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.059559 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.062647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194387 Printed all double excitations greater than 0.047052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5358 % Double Excitation Contribution : 6.4642 % ||T1||/||T2|| : 3.8039 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 | | 0.246546 | | 5 2 | 2 1 | 16 | | 0.930751 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.074128 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.060726 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.143406 | | 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.055140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.193428 Printed all double excitations greater than 0.050850 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2574955536 7.0068104411 2 0.8327445466 22.6601318061 3 1.0361315845 28.1945746381 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.028738346689011 @@ 6 2 -198.453489353686166 @@ 6 3 -198.250102315775194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5463 % Double Excitation Contribution (+/-): 0.2840 % / 1.1697 % ||T1||/||T2|| : 8.2335 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 | | 0.983457 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.072868 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025138 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0181 % Double Excitation Contribution (+/-): 0.7610 % / 1.2209 % ||T1||/||T2|| : 7.0325 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 | | 0.978839 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.067606 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.063196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5263 % Double Excitation Contribution (+/-): 0.8990 % / 1.5747 % ||T1||/||T2|| : 6.2789 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 | | 0.356736 | | 5 2 | 2 1 | 16 | | 0.912822 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.041130 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.034560 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.069337 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.067821 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.032154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031456 ******************************************************************************* -------------------------- 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.851 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2929723230 7.9721824448 2 0.8533620192 23.2211617750 3 1.0509216065 28.5970316084 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.993261577254373 @@ 7 2 -198.432871881067854 @@ 7 3 -198.235312293802338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0451 % Double Excitation Contribution : 5.9549 % ||T1||/||T2|| : 3.9740 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 | | 0.962609 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.049239 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.178955 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.059697 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.050958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4654 % Double Excitation Contribution : 5.5346 % ||T1||/||T2|| : 4.1313 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 | | 0.966711 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.140823 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.059559 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.062647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194387 Printed all double excitations greater than 0.047052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5358 % Double Excitation Contribution : 6.4642 % ||T1||/||T2|| : 3.8039 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 | | 0.246546 | | 5 3 | 2 1 | 19 | | 0.930751 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.074128 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.060726 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.143406 | | 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.055140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.193428 Printed all double excitations greater than 0.050850 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2574955536 7.0068104411 2 0.8327445466 22.6601318061 3 1.0361315845 28.1945746381 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.028738346689011 @@ 7 2 -198.453489353686166 @@ 7 3 -198.250102315775194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5463 % Double Excitation Contribution (+/-): 0.2840 % / 1.1697 % ||T1||/||T2|| : 8.2335 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 | | 0.983457 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.072868 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029654 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0181 % Double Excitation Contribution (+/-): 0.7610 % / 1.2209 % ||T1||/||T2|| : 7.0325 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 | | 0.978839 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.067606 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.063196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5263 % Double Excitation Contribution (+/-): 0.8990 % / 1.5747 % ||T1||/||T2|| : 6.2789 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 | | 0.356736 | | 5 3 | 2 1 | 19 | | 0.912822 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.041130 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.034560 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.069337 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.067821 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.032154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031456 ******************************************************************************* -------------------------- 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. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9747556937 26.5244516914 2 0.9758836019 26.5551436357 3 1.2370965212 33.6631087441 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.311478206606012 @@ 8 2 -198.310350298371986 @@ 8 3 -198.049137379046897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0721 % Double Excitation Contribution : 4.9279 % ||T1||/||T2|| : 4.3923 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 | | -0.687748 | | 3 6 | 1 1 | 24 | | 0.687869 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.099403 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.099384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195010 Printed all double excitations greater than 0.044398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8693 % Double Excitation Contribution : 5.1307 % ||T1||/||T2|| : 4.3000 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 | | 0.687486 | | 3 6 | 1 1 | 24 | | 0.687485 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.099971 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.099970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194802 Printed all double excitations greater than 0.045302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1018 % Double Excitation Contribution : 6.8982 % ||T1||/||T2|| : 3.6738 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 | | -0.682528 | | 7 2 | 1 1 | 7 | | -0.680903 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.057014 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.057150 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.123756 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.124059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.192979 Printed all double excitations greater than 0.052529 ******************************************************************************* -------------------------- 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. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9521550675 25.9094573699 2 0.9752519151 26.5379545642 3 1.2219312359 33.2504403375 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.334078832754329 @@ 8 2 -198.310981985145816 @@ 8 3 -198.064302664409354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1972 % Double Excitation Contribution (+/-): 0.6908 % / 1.1120 % ||T1||/||T2|| : 7.3803 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 | | 0.695201 | | 3 6 | 1 1 | 24 | | 0.695196 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.047935 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.047936 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.044333 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.044334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9339 % Double Excitation Contribution (+/-): 0.7883 % / 1.2778 % ||T1||/||T2|| : 6.8847 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 | | -0.698113 | | 3 6 | 1 1 | 24 | | 0.698115 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.050477 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.050478 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.046744 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.046745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9246 % Double Excitation Contribution (+/-): 1.2285 % / 1.8469 % ||T1||/||T2|| : 5.6139 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 | | -0.694226 | | 7 2 | 1 1 | 7 | | -0.694131 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.058522 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.064242 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.058535 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.064257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.035073 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 : -199.2862339002809335 Iter. 1: Coupled cluster CCSD energy : -199.2694358923603204 Iter. 2: Coupled cluster CCSD energy : -199.2784609981704875 Iter. 3: Coupled cluster CCSD energy : -199.2814274047707954 Iter. 4: Coupled cluster CCSD energy : -199.2816957783057887 Iter. 5: Coupled cluster CCSD energy : -199.2817512861083458 Iter. 6: Coupled cluster CCSD energy : -199.2817327468860640 Iter. 7: Coupled cluster CCSD energy : -199.2817276891189238 Iter. 8: Coupled cluster CCSD energy : -199.2817246648000378 Iter. 9: Coupled cluster CCSD energy : -199.2817240455132719 Iter. 10: Coupled cluster CCSD energy : -199.2817238329462555 Iter. 11: Coupled cluster CCSD energy : -199.2817237499871510 Iter. 12: Coupled cluster CCSD energy : -199.2817237485225803 CCSD energy converged to within 0.10D-07 is -199.281723748523 Final 2-norm of the CC vector function: 4.51802006D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7504609093 Total RSTAR energy: -199.2862339003 Total CCSD energy: -199.2817237485 +--------------------------------------------+ ! 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 0.4952031886 13.4751642270 2 0.8743479379 23.7922176711 3 1.0427924487 28.3758259736 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.786520559921399 @@ 1 2 -198.407375810634790 @@ 1 3 -198.238931299792370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4519 % Double Excitation Contribution : 99.5481 % ||T1||/||T2|| : 0.0674 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 | | -0.015208 | | 3 3 | 1 1 | 34 | | -0.015208 | | 5 5 | 1 1 | 41 | | -0.051483 | | 6 6 | 1 1 | 55 | | 0.024259 | | 7 7 | 1 1 | 62 | | 0.024259 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.590860 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.590860 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.348115 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.348115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.013445 Printed all double excitations greater than 0.199548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.3959 % Double Excitation Contribution : 42.6041 % ||T1||/||T2|| : 1.1607 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 | | 0.740204 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.547154 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.156296 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.156296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.151520 Printed all double excitations greater than 0.130544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4239 % Double Excitation Contribution : 29.5761 % ||T1||/||T2|| : 1.5431 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 | | 0.662604 | | 1 1 | 2 2 | 15 | | -0.167969 | | 5 5 | 1 1 | 41 | | 0.429126 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.169781 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.402077 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.125811 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.125811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.167838 Printed all double excitations greater than 0.108768 -------------------------- 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 0.8792376133 23.9252725071 2 0.9980372762 27.1579757788 3 1.0546504730 28.6984992271 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.402486135232124 @@ 1 2 -198.283686472313462 @@ 1 3 -198.227073275555227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0990 % Double Excitation Contribution (+/-): 0.2082 % / 1.6928 % ||T1||/||T2|| : 7.1837 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 | | 0.958857 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.067531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9631 % Double Excitation Contribution (+/-): 0.3194 % / 0.7175 % ||T1||/||T2|| : 9.7695 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 | | -0.395797 | | 2 2 | 1 1 | 27 | | -0.491203 | | 3 3 | 1 1 | 34 | | -0.491202 | | 6 6 | 1 1 | 55 | | -0.396553 | | 7 7 | 1 1 | 62 | | -0.396553 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.021166 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.021166 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.028845 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.028845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8262 % Double Excitation Contribution (+/-): 0.2223 % / 0.9515 % ||T1||/||T2|| : 9.1755 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 | | -0.568472 | | 3 3 | 1 1 | 34 | | 0.568487 | | 6 6 | 1 1 | 55 | | -0.411632 | | 7 7 | 1 1 | 62 | | 0.411642 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.022896 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.022896 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.037331 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.037332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021669 ******************************************************************************* -------------------------- 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 0.1648594347 4.4860534190 2 0.9170807004 24.9550352908 3 0.9464793005 25.7550118914 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.116864313796867 @@ 2 2 -198.364643048097918 @@ 2 3 -198.335244448067982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1793 % Double Excitation Contribution : 6.8207 % ||T1||/||T2|| : 3.6961 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 | | 0.957205 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.207674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193059 Printed all double excitations greater than 0.052233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5815 % Double Excitation Contribution : 86.4185 % ||T1||/||T2|| : 0.3964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.116955 | | 5 6 | 1 1 | 38 | | 0.155406 | | 5 6 | 2 1 | 39 | | -0.298170 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.190278 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.880978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.073706 Printed all double excitations greater than 0.185923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3601 % Double Excitation Contribution : 6.6399 % ||T1||/||T2|| : 3.7497 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 | | 0.303625 | | 5 6 | 2 1 | 39 | | 0.906529 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058386 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.110860 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.108046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193246 Printed all double excitations greater than 0.051536 ******************************************************************************* -------------------------- 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 2 9.10565604D-01 2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 9.10565604D-01-2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11969461 2 0.91056560 3 0.91056560 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00252519 3 -0.00252519 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1196683518 3.2563414988 2 0.8625898584 23.4722640518 3 0.9099250788 24.7603209216 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.162055396716738 @@ 2 2 -198.419133890150732 @@ 2 3 -198.371798669718288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4653 % Double Excitation Contribution (+/-): 0.1874 % / 1.3474 % ||T1||/||T2|| : 8.0099 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 | | 0.981834 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.082255 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5309 % Double Excitation Contribution (+/-): 2.8392 % / 80.6299 % ||T1||/||T2|| : 0.4450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.205946 | | 1 2 | 4 1 | 18 | | -0.096221 | | 5 6 | 1 1 | 38 | | 0.229671 | | 5 6 | 2 1 | 39 | | -0.217820 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.857980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.081316 Printed all double excitations greater than 0.182723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3666 % Double Excitation Contribution (+/-): 0.2945 % / 1.3388 % ||T1||/||T2|| : 7.7604 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 | | 0.515567 | | 5 6 | 2 1 | 39 | | 0.835473 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.036476 | | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.031574 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.029781 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.028212 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034212 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.028384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025561 ******************************************************************************* -------------------------- 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 0.1648594347 4.4860534190 2 0.9170807004 24.9550352908 3 0.9464793005 25.7550118914 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.116864313796867 @@ 3 2 -198.364643048097918 @@ 3 3 -198.335244448068011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1793 % Double Excitation Contribution : 6.8207 % ||T1||/||T2|| : 3.6961 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 | | 0.957205 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.207674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193059 Printed all double excitations greater than 0.052233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5815 % Double Excitation Contribution : 86.4185 % ||T1||/||T2|| : 0.3964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.116955 | | 5 7 | 1 1 | 41 | | 0.155406 | | 5 7 | 2 1 | 42 | | -0.298170 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.190278 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.880978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.073706 Printed all double excitations greater than 0.185923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3601 % Double Excitation Contribution : 6.6399 % ||T1||/||T2|| : 3.7497 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 | | 0.303625 | | 5 7 | 2 1 | 42 | | 0.906529 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058386 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.108046 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.110860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193246 Printed all double excitations greater than 0.051536 ******************************************************************************* -------------------------- 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 2 9.10565604D-01 2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 9.10565604D-01-2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.11969461 2 0.91056560 3 0.91056560 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00252519 3 -0.00252519 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1196683518 3.2563414988 2 0.8625898584 23.4722640518 3 0.9099250788 24.7603209216 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.162055396716738 @@ 3 2 -198.419133890150704 @@ 3 3 -198.371798669718288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4653 % Double Excitation Contribution (+/-): 0.1874 % / 1.3474 % ||T1||/||T2|| : 8.0099 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 | | 0.981834 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.082255 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5309 % Double Excitation Contribution (+/-): 2.8392 % / 80.6299 % ||T1||/||T2|| : 0.4450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.205946 | | 1 3 | 4 1 | 21 | | -0.096221 | | 5 7 | 1 1 | 41 | | 0.229671 | | 5 7 | 2 1 | 42 | | -0.217820 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.857980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.081316 Printed all double excitations greater than 0.182723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3666 % Double Excitation Contribution (+/-): 0.2945 % / 1.3388 % ||T1||/||T2|| : 7.7604 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 | | 0.515567 | | 5 7 | 2 1 | 42 | | 0.835473 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.036476 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.029781 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.028212 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034212 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.031574 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.028384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025561 ******************************************************************************* -------------------------- 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 0.4887217406 13.2987950540 2 1.0090764035 27.4583657118 3 1.0920858086 29.7171665288 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.793002007968852 @@ 4 2 -198.272647345059596 @@ 4 3 -198.189637939894254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0888 % Double Excitation Contribution : 99.9112 % ||T1||/||T2|| : 0.0298 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 | | 0.010215 | | 3 2 | 1 1 | 7 | | 0.010215 | | 6 7 | 1 1 | 31 | | -0.017199 | | 7 6 | 1 1 | 24 | | -0.017199 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.859336 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.482122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.005959 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0906 % Double Excitation Contribution : 95.9094 % ||T1||/||T2|| : 0.2065 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 | | 0.121161 | | 3 2 | 1 1 | 7 | | 0.121161 | | 6 7 | 1 1 | 31 | | 0.075059 | | 7 6 | 1 1 | 24 | | 0.075059 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.452216 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.827192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.040451 Printed all double excitations greater than 0.195867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9829 % Double Excitation Contribution : 4.0171 % ||T1||/||T2|| : 4.8881 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 | | -0.579943 | | 3 2 | 1 1 | 7 | | 0.579943 | | 6 7 | 1 1 | 31 | | -0.377592 | | 7 6 | 1 1 | 24 | | 0.377592 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.079535 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.079535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195942 Printed all double excitations greater than 0.040085 ******************************************************************************* -------------------------- 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 0.4771355942 12.9835199752 2 0.9323054255 25.3693211335 3 1.0546482453 28.6984386105 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.804588154280481 @@ 4 2 -198.349418323053925 @@ 4 3 -198.227075503176508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3404 % Double Excitation Contribution (+/-): 0.0942 % / 99.5654 % ||T1||/||T2|| : 0.0584 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 | | -0.017292 | | 3 2 | 1 1 | 7 | | 0.017292 | | 6 7 | 1 1 | 31 | | 0.034953 | | 7 6 | 1 1 | 24 | | -0.034953 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.880834 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.436541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.011668 Printed all double excitations greater than 0.199659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4222 % Double Excitation Contribution (+/-): 0.1053 % / 94.4725 % ||T1||/||T2|| : 0.2394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.141479 | | 3 2 | 1 1 | 7 | | 0.141479 | | 6 7 | 1 1 | 31 | | -0.081759 | | 7 6 | 1 1 | 24 | | 0.081759 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.405431 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.844957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.046571 Printed all double excitations greater than 0.194502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8259 % Double Excitation Contribution (+/-): 0.2229 % / 0.9512 % ||T1||/||T2|| : 9.1746 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 | | -0.568487 | | 3 2 | 1 1 | 7 | | -0.568487 | | 6 7 | 1 1 | 31 | | -0.411625 | | 7 6 | 1 1 | 24 | | -0.411625 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.022938 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.022938 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.037298 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.037298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021671 ******************************************************************************* -------------------------- 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 0.5582079384 15.1896106819 2 0.9647125438 26.2511636816 3 0.9840935075 26.7785465315 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.723515810084507 @@ 5 2 -198.317011204719790 @@ 5 3 -198.297630241009983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0259 % Double Excitation Contribution : 4.9741 % ||T1||/||T2|| : 4.3708 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 | | 0.919132 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.120953 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.065433 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.065433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.194962 Printed all double excitations greater than 0.044605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1209 % Double Excitation Contribution : 72.8791 % ||T1||/||T2|| : 0.6100 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 | | -0.362054 | | 3 7 | 1 1 | 63 | | 0.362054 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.574535 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.574535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.104156 Printed all double excitations greater than 0.170738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5890 % Double Excitation Contribution : 80.4110 % ||T1||/||T2|| : 0.4936 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 | | -0.143239 | | 3 7 | 1 1 | 63 | | -0.143239 | | 5 1 | 1 1 | 1 | | 0.373147 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.591207 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.591207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.088519 Printed all double excitations greater than 0.179344 ******************************************************************************* -------------------------- 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 0.2425627166 6.6004672769 2 0.5257890111 14.3074467957 3 0.5278487493 14.3634951210 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.039161031904513 @@ 5 2 -198.755934737375526 @@ 5 3 -198.753874999256851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4611 % Double Excitation Contribution (+/-): 0.1122 % / 0.4267 % ||T1||/||T2|| : 13.5852 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 | | 0.983721 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003879 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009548 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011344 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009036 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005926 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003900 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003636 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008590 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003183 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003197 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.007398 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013643 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003549 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003605 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003605 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.012083 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005352 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004848 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005849 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005849 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008681 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005098 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003228 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003228 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010853 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010243 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005408 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008590 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.006789 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004233 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003110 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004360 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003166 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005021 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006224 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003051 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003562 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.002955 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004360 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003166 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003812 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005021 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006224 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003051 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003562 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.002955 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004017 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006874 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005589 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004017 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006874 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003282 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005567 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003800 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004983 | | 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003151 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.002980 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003650 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005567 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003800 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004983 | | 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003151 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.002980 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003650 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004011 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.002948 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003008 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003569 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003101 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005116 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004426 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006111 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003846 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005234 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003659 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004575 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004296 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003156 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003226 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006860 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009009 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004426 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006111 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003846 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005234 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003659 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004575 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004296 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003156 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003226 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006860 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009009 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003268 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003268 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007695 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003127 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003127 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004546 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004168 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009064 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003174 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004589 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003060 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003595 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005455 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003280 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004758 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005125 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003844 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003268 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003268 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003127 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007695 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003127 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004546 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004168 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009064 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003174 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004589 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003060 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003595 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005455 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003280 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004758 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005125 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.002936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4830 % Double Excitation Contribution (+/-): 0.0896 % / 99.4274 % ||T1||/||T2|| : 0.0697 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 | | -0.041653 | | 3 7 | 1 1 | 63 | | 0.041653 | | 6 2 | 1 1 | 29 | | 0.022216 | | 7 3 | 1 1 | 36 | | -0.022216 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696254 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.013900 Printed all double excitations greater than 0.199516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6822 % Double Excitation Contribution (+/-): 0.0871 % / 99.2307 % ||T1||/||T2|| : 0.0829 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 | | -0.043343 | | 3 7 | 1 1 | 63 | | -0.043343 | | 5 1 | 1 1 | 1 | | -0.024651 | | 5 1 | 1 2 | 15 | | -0.033582 | | 6 2 | 1 1 | 29 | | 0.021424 | | 7 3 | 1 1 | 36 | | 0.021424 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.695466 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.695466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.016519 Printed all double excitations greater than 0.199317 ******************************************************************************* -------------------------- 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 0.2747985336 7.4776484785 2 0.8126965868 22.1145990695 3 0.8684541645 23.6318399378 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.006925214908819 @@ 6 2 -198.469027161725478 @@ 6 3 -198.413269584065205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7363 % Double Excitation Contribution : 12.2637 % ||T1||/||T2|| : 2.6747 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 | | 0.929204 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.304026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.187335 Printed all double excitations greater than 0.070039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4391 % Double Excitation Contribution : 88.5609 % ||T1||/||T2|| : 0.3594 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 | | -0.119396 | | 5 2 | 1 1 | 15 | | 0.300694 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.899173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.067643 Printed all double excitations greater than 0.188214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3829 % Double Excitation Contribution : 5.6171 % ||T1||/||T2|| : 4.0991 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 | | 0.960624 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.124720 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.055329 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.055937 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052927 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.050489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047401 ******************************************************************************* -------------------------- 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 0.2493752467 6.7858456515 2 0.7392672476 20.1164851085 3 0.8442562903 22.9733822862 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.032348501782565 @@ 6 2 -198.542456500914057 @@ 6 3 -198.437467458252428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6780 % Double Excitation Contribution (+/-): 0.1571 % / 2.1649 % ||T1||/||T2|| : 6.4859 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 | | 0.978429 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.120861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197664 Printed all double excitations greater than 0.030476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2350 % Double Excitation Contribution (+/-): 2.0815 % / 74.6836 % ||T1||/||T2|| : 0.5502 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 | | -0.215091 | | 1 6 | 4 1 | 42 | | -0.103226 | | 5 2 | 1 1 | 15 | | 0.397831 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.826763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.096405 Printed all double excitations greater than 0.175231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2456 % Double Excitation Contribution (+/-): 0.4428 % / 1.3116 % ||T1||/||T2|| : 7.4833 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 | | 0.968895 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.061078 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.030846 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.045721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026491 ******************************************************************************* -------------------------- 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 0.2747985336 7.4776484785 2 0.8126965868 22.1145990695 3 0.8684541645 23.6318399378 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.006925214908819 @@ 7 2 -198.469027161725478 @@ 7 3 -198.413269584065233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7363 % Double Excitation Contribution : 12.2637 % ||T1||/||T2|| : 2.6747 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 | | 0.929204 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.304026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.187335 Printed all double excitations greater than 0.070039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4391 % Double Excitation Contribution : 88.5609 % ||T1||/||T2|| : 0.3594 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 | | -0.119396 | | 5 3 | 1 1 | 18 | | 0.300694 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.899173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.067643 Printed all double excitations greater than 0.188214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3829 % Double Excitation Contribution : 5.6171 % ||T1||/||T2|| : 4.0991 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 | | 0.960624 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.124720 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.055329 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.055937 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052927 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.050489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047401 ******************************************************************************* -------------------------- 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 0.2493752467 6.7858456515 2 0.7392672476 20.1164851085 3 0.8442562903 22.9733822862 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.032348501782565 @@ 7 2 -198.542456500914057 @@ 7 3 -198.437467458252428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6780 % Double Excitation Contribution (+/-): 0.1571 % / 2.1649 % ||T1||/||T2|| : 6.4859 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 | | 0.978429 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.120861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197664 Printed all double excitations greater than 0.030476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2350 % Double Excitation Contribution (+/-): 2.0815 % / 74.6836 % ||T1||/||T2|| : 0.5502 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 | | -0.215091 | | 1 7 | 4 1 | 45 | | -0.103226 | | 5 3 | 1 1 | 18 | | 0.397831 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.826763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.096405 Printed all double excitations greater than 0.175231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2456 % Double Excitation Contribution (+/-): 0.4428 % / 1.3116 % ||T1||/||T2|| : 7.4833 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 | | 0.968895 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.061078 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.030846 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.045721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026491 ******************************************************************************* -------------------------- 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 0.5230850979 14.2338695731 2 0.9647127776 26.2511700441 3 0.9874872048 26.8708937331 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.758638650635930 @@ 8 2 -198.317010970903425 @@ 8 3 -198.294236543689721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1186 % Double Excitation Contribution : 99.8814 % ||T1||/||T2|| : 0.0345 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 | | 0.020493 | | 3 6 | 1 1 | 24 | | -0.020493 | | 6 3 | 1 1 | 14 | | -0.011346 | | 7 2 | 1 1 | 7 | | 0.011346 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697814 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.006887 Printed all double excitations greater than 0.199881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1185 % Double Excitation Contribution : 72.8815 % ||T1||/||T2|| : 0.6100 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 | | 0.362039 | | 3 6 | 1 1 | 24 | | 0.362037 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.574547 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.574547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.104151 Printed all double excitations greater than 0.170741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5538 % Double Excitation Contribution : 4.4462 % ||T1||/||T2|| : 4.6359 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 | | -0.684617 | | 3 6 | 1 1 | 24 | | 0.684622 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.090307 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.090306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042172 ******************************************************************************* -------------------------- 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 0.5257885503 14.3074342564 2 0.8831957775 24.0329796351 3 0.9617530933 26.1706329370 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.755935198186052 @@ 8 2 -198.398527970986805 @@ 8 3 -198.319970655218725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4830 % Double Excitation Contribution (+/-): 0.0895 % / 99.4275 % ||T1||/||T2|| : 0.0697 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 | | -0.041652 | | 3 6 | 1 1 | 24 | | -0.041652 | | 6 3 | 1 1 | 14 | | 0.022213 | | 7 2 | 1 1 | 7 | | 0.022213 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696255 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.013899 Printed all double excitations greater than 0.199516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5429 % Double Excitation Contribution (+/-): 0.1235 % / 91.3336 % ||T1||/||T2|| : 0.3056 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 | | 0.195240 | | 3 6 | 1 1 | 24 | | -0.195240 | | 6 3 | 1 1 | 14 | | 0.064674 | | 7 2 | 1 1 | 7 | | -0.064674 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.649872 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.649872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.058456 Printed all double excitations greater than 0.191266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5820 % Double Excitation Contribution (+/-): 0.3769 % / 1.0412 % ||T1||/||T2|| : 8.3378 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 | | 0.689113 | | 3 6 | 1 1 | 24 | | 0.689113 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.044654 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.044654 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032537 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023816 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 : -199.2817237485225803 Iter. 1: Coupled cluster CC3 energy : -199.3007813802019257 Iter. 2: Coupled cluster CC3 energy : -199.2994320405529152 Iter. 3: Coupled cluster CC3 energy : -199.3006777310687596 Iter. 4: Coupled cluster CC3 energy : -199.3007966374347291 Iter. 5: Coupled cluster CC3 energy : -199.3007649936779728 Iter. 6: Coupled cluster CC3 energy : -199.3007698582582350 Iter. 7: Coupled cluster CC3 energy : -199.3007693214524636 Iter. 8: Coupled cluster CC3 energy : -199.3007681965647180 Iter. 9: Coupled cluster CC3 energy : -199.3007685067229318 Iter. 10: Coupled cluster CC3 energy : -199.3007682701546059 Iter. 11: Coupled cluster CC3 energy : -199.3007683655270341 Iter. 12: Coupled cluster CC3 energy : -199.3007683721881165 CC3 energy converged to within 0.10D-07 is -199.300768372188 Final 2-norm of the CC vector function: 4.71403497D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7504609093 Total RSTAR energy: -199.2817237485 Total CC3 energy: -199.3007683722 +--------------------------------------------+ ! 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= 1.042792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3408028339 9.2737168533 2 0.7508123120 20.4306422925 3 0.8742722582 23.7901583214 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.959965538280926 @@ 1 2 -198.549956060146883 @@ 1 3 -198.426496114010121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2752 % Double Excitation Contribution : 99.7248 % ||T1||/||T2|| : 0.0525 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 | | -0.010960 | | 3 3 | 1 1 | 34 | | -0.010960 | | 5 5 | 1 1 | 41 | | -0.040765 | | 6 6 | 1 1 | 55 | | 0.018058 | | 7 7 | 1 1 | 62 | | 0.018058 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.606289 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.606289 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.320573 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.320573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.010491 Printed all double excitations greater than 0.199725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9869 % Double Excitation Contribution : 76.0131 % ||T1||/||T2|| : 0.5617 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 | | 0.473575 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.581552 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.379990 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.379990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.097953 Printed all double excitations greater than 0.174371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2050 % Double Excitation Contribution : 90.7950 % ||T1||/||T2|| : 0.3184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.067527 | | 1 1 | 4 2 | 17 | | 0.064524 | | 5 5 | 1 1 | 41 | | 0.275126 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.238923 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.238927 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.594714 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.408815 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.408814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.060680 Printed all double excitations greater than 0.190573 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.874272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333612 9.078046 2 0.345854 9.411165 3 0.757669 20.617210 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337151 9.174337 2 0.349119 9.500002 3 0.761888 20.732021 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337025 9.170920 2 0.349005 9.496914 3 0.761740 20.727996 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337029 9.171036 2 0.349009 9.497021 3 0.761744 20.728105 Converged root to diff. -0.000004 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.539024513150906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1011 % Double Excitation Contribution : 99.8989 % ||T1||/||T2|| : 0.0318 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 | | -0.009791 | | 3 3 | 1 1 | 34 | | 0.009791 | | 6 6 | 1 1 | 55 | | 0.018230 | | 7 7 | 1 1 | 62 | | -0.018230 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.620434 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.620434 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.295519 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.295519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.006358 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2787 % Double Excitation Contribution : 99.7213 % ||T1||/||T2|| : 0.0529 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 | | -0.011234 | | 3 3 | 1 1 | 34 | | -0.011234 | | 5 5 | 1 1 | 41 | | -0.040727 | | 6 6 | 1 1 | 55 | | 0.018419 | | 7 7 | 1 1 | 62 | | 0.018419 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.604019 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.604019 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.324459 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.324459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.010558 Printed all double excitations greater than 0.199721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1831 % Double Excitation Contribution : 73.8169 % ||T1||/||T2|| : 0.5956 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 | | 0.494996 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.598443 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.355511 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.355512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.102339 Printed all double excitations greater than 0.171834 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= 0.349009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348129 9.473064 2 0.359334 9.777986 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= 0.359334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347872 9.466077 2 0.359097 9.771518 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= 0.359097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347878 9.466233 2 0.359102 9.771664 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.941666315625127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1060 % Double Excitation Contribution : 99.8940 % ||T1||/||T2|| : 0.0326 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 | | -0.010163 | | 3 3 | 1 1 | 34 | | 0.010163 | | 6 6 | 1 1 | 55 | | 0.018689 | | 7 7 | 1 1 | 62 | | -0.018689 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.617040 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.617040 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.301894 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.301894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.006511 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2842 % Double Excitation Contribution : 99.7158 % ||T1||/||T2|| : 0.0534 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 | | -0.011558 | | 3 3 | 1 1 | 34 | | -0.011558 | | 5 5 | 1 1 | 41 | | -0.040837 | | 6 6 | 1 1 | 55 | | 0.018840 | | 7 7 | 1 1 | 62 | | 0.018840 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.601602 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.601602 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.328528 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.328528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.010662 Printed all double excitations greater than 0.199716 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348156 9.473794 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348149 9.473613 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.952619497284189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1061 % Double Excitation Contribution : 99.8939 % ||T1||/||T2|| : 0.0326 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 | | -0.010166 | | 3 3 | 1 1 | 34 | | 0.010166 | | 6 6 | 1 1 | 55 | | 0.018704 | | 7 7 | 1 1 | 62 | | -0.018704 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.616970 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.616970 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.302017 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.302017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.006515 Printed all double excitations greater than 0.199894 -------------------------- 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= 1.054650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8751567225 23.8142258191 2 0.9966551598 27.1203664791 3 1.0521712491 28.6310361129 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.425611649714966 @@ 1 2 -198.304113212352149 @@ 1 3 -198.248597123125109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4719 % Double Excitation Contribution (+/-): 0.2709 % / 2.2572 % ||T1||/||T2|| : 6.2093 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 | | 0.957457 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.080433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197456 Printed all double excitations greater than 0.031800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4868 % Double Excitation Contribution (+/-): 0.4035 % / 1.1097 % ||T1||/||T2|| : 8.0674 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 | | -0.406426 | | 2 2 | 1 1 | 27 | | -0.492444 | | 3 3 | 1 1 | 34 | | -0.492444 | | 6 6 | 1 1 | 55 | | -0.387989 | | 7 7 | 1 1 | 62 | | -0.387989 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.032688 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.032688 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.036837 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.036837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0879 % Double Excitation Contribution (+/-): 0.3366 % / 1.5755 % ||T1||/||T2|| : 7.1622 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 | | -0.576976 | | 3 3 | 1 1 | 34 | | 0.577005 | | 6 6 | 1 1 | 55 | | -0.394991 | | 7 7 | 1 1 | 62 | | 0.395002 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.037114 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.037115 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.051627 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.051629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027656 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= 1.052171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875158 23.814253 2 0.996653 27.120318 3 1.052168 28.630942 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.248600576267677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4719 % Double Excitation Contribution (+/-): 0.2709 % / 2.2572 % ||T1||/||T2|| : 6.2093 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 | | 0.957456 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.080433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197456 Printed all double excitations greater than 0.031800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4868 % Double Excitation Contribution (+/-): 0.4035 % / 1.1097 % ||T1||/||T2|| : 8.0674 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 | | -0.406427 | | 2 2 | 1 1 | 27 | | -0.492444 | | 3 3 | 1 1 | 34 | | -0.492443 | | 6 6 | 1 1 | 55 | | -0.387989 | | 7 7 | 1 1 | 62 | | -0.387989 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.032688 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.032688 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.036837 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.036837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0879 % Double Excitation Contribution (+/-): 0.3366 % / 1.5755 % ||T1||/||T2|| : 7.1622 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 | | -0.576976 | | 3 3 | 1 1 | 34 | | 0.577005 | | 6 6 | 1 1 | 55 | | -0.394991 | | 7 7 | 1 1 | 62 | | 0.395002 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.037114 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.037115 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.051627 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.051629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027656 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.996653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875319 23.818636 2 0.996688 27.121261 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.304080344296153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4820 % Double Excitation Contribution (+/-): 0.2700 % / 2.2479 % ||T1||/||T2|| : 6.2221 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 | | 0.957451 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.080263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197466 Printed all double excitations greater than 0.031736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4965 % Double Excitation Contribution (+/-): 0.4017 % / 1.1018 % ||T1||/||T2|| : 8.0940 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 | | -0.405996 | | 2 2 | 1 1 | 27 | | -0.492548 | | 3 3 | 1 1 | 34 | | -0.492548 | | 6 6 | 1 1 | 55 | | -0.388112 | | 7 7 | 1 1 | 62 | | -0.388112 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.032463 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.032463 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.036724 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.036724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024523 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.875319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875640 23.827381 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.875640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875640 23.827378 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.425128319943951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5024 % Double Excitation Contribution (+/-): 0.2676 % / 2.2300 % ||T1||/||T2|| : 6.2480 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 | | 0.957435 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.079959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.031608 ******************************************************************************* -------------------------- 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= 0.946479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1600337200 4.3547390405 2 0.7702594365 20.9598254677 3 0.9411328700 25.6095281178 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.140734652224864 @@ 2 2 -198.530508935697185 @@ 2 3 -198.359635502201456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.942977 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.258850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1121 % Double Excitation Contribution : 93.8879 % ||T1||/||T2|| : 0.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.074535 | | 5 6 | 1 1 | 38 | | 0.223555 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.049445 Printed all double excitations greater than 0.193792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1597 % Double Excitation Contribution : 7.8403 % ||T1||/||T2|| : 3.4285 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 | | 0.258412 | | 5 6 | 2 1 | 39 | | 0.914828 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.057449 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.081372 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056315 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.122931 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.069824 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.060450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192000 Printed all double excitations greater than 0.056001 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.941133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160047 4.355093 2 0.770431 20.964493 3 0.941140 25.609722 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.359628368430407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4570 % Double Excitation Contribution : 9.5430 % ||T1||/||T2|| : 3.0788 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 | | 0.942996 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.258785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190218 Printed all double excitations greater than 0.061783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1121 % Double Excitation Contribution : 93.8879 % ||T1||/||T2|| : 0.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.074562 | | 5 6 | 1 1 | 38 | | 0.223529 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.049445 Printed all double excitations greater than 0.193792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1630 % Double Excitation Contribution : 7.8370 % ||T1||/||T2|| : 3.4293 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 | | 0.258386 | | 5 6 | 2 1 | 39 | | 0.914857 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.057428 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.081358 | | 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.055996 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056301 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.122898 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.069807 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.060422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192003 Printed all double excitations greater than 0.055989 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= 0.770431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160482 4.366924 2 0.775674 21.107175 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= 0.775674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160470 4.366602 2 0.775520 21.102968 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= 0.775520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160470 4.366611 2 0.775524 21.103095 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.525243891518045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5677 % Double Excitation Contribution : 9.4323 % ||T1||/||T2|| : 3.0987 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 | | 0.943593 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.256901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190334 Printed all double excitations greater than 0.061424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1164 % Double Excitation Contribution : 93.8836 % ||T1||/||T2|| : 0.2552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.075490 | | 5 6 | 1 1 | 38 | | 0.222745 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.049463 Printed all double excitations greater than 0.193787 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161870 4.404717 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161868 4.404646 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.138900609136385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8973 % Double Excitation Contribution : 9.1027 % ||T1||/||T2|| : 3.1600 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 | | 0.945364 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.251181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.190680 Printed all double excitations greater than 0.060341 ******************************************************************************* -------------------------- 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= 0.909925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1179794655 3.2103845657 2 0.7130280873 19.4024812357 3 0.9062710075 24.6608885841 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.182788906647204 @@ 2 2 -198.587740284900150 @@ 2 3 -198.394497364662101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9486 % Double Excitation Contribution (+/-): 0.2045 % / 1.8469 % ||T1||/||T2|| : 6.9099 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 | | 0.979095 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.103188 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6216 % Double Excitation Contribution (+/-): 2.9041 % / 84.4742 % ||T1||/||T2|| : 0.3801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.138818 | | 1 2 | 4 1 | 18 | | -0.088819 | | 5 6 | 1 1 | 38 | | 0.299942 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.886139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.071054 Printed all double excitations greater than 0.186953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7009 % Double Excitation Contribution (+/-): 0.3940 % / 1.9051 % ||T1||/||T2|| : 6.5188 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 | | 0.513865 | | 5 6 | 2 1 | 39 | | 0.831303 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.030575 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.058851 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.039360 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034933 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.044060 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197688 Printed all double excitations greater than 0.030326 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.906271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117984 3.210498 2 0.713148 19.405758 3 0.906264 24.660710 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.394503911504586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9490 % Double Excitation Contribution (+/-): 0.2045 % / 1.8465 % ||T1||/||T2|| : 6.9106 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 | | 0.979097 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.103171 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6223 % Double Excitation Contribution (+/-): 2.9044 % / 84.4733 % ||T1||/||T2|| : 0.3801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.138852 | | 1 2 | 4 1 | 18 | | -0.088833 | | 5 6 | 1 1 | 38 | | 0.299929 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.886125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.071056 Printed all double excitations greater than 0.186952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7009 % Double Excitation Contribution (+/-): 0.3940 % / 1.9051 % ||T1||/||T2|| : 6.5188 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 | | 0.513865 | | 5 6 | 2 1 | 39 | | 0.831305 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.030575 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.058851 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.039360 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034933 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.044060 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030326 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= 0.713148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118361 3.220779 2 0.719178 19.569824 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= 0.719178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118354 3.220586 2 0.718998 19.564940 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= 0.718998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118354 3.220588 2 0.719003 19.565080 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.581764898223213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9739 % Double Excitation Contribution (+/-): 0.2037 % / 1.8224 % ||T1||/||T2|| : 6.9538 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 | | 0.979247 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.102266 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6859 % Double Excitation Contribution (+/-): 2.9121 % / 84.4021 % ||T1||/||T2|| : 0.3812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.141183 | | 1 2 | 4 1 | 18 | | -0.089140 | | 5 6 | 1 1 | 38 | | 0.299074 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.885065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.071234 Printed all double excitations greater than 0.186884 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119412 3.249352 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119411 3.249349 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 -199.181356972138587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0366 % Double Excitation Contribution (+/-): 0.2018 % / 1.7617 % ||T1||/||T2|| : 7.0662 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 | | 0.979627 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.099942 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028024 ******************************************************************************* -------------------------- 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= 0.946479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1600337200 4.3547390405 2 0.7702594365 20.9598254677 3 0.9411328700 25.6095281178 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.140734652224836 @@ 3 2 -198.530508935697185 @@ 3 3 -198.359635502201428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4536 % Double Excitation Contribution : 9.5464 % ||T1||/||T2|| : 3.0782 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 | | 0.942977 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.258850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190214 Printed all double excitations greater than 0.061795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1121 % Double Excitation Contribution : 93.8879 % ||T1||/||T2|| : 0.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.074535 | | 5 7 | 1 1 | 41 | | 0.223555 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.049445 Printed all double excitations greater than 0.193792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1597 % Double Excitation Contribution : 7.8403 % ||T1||/||T2|| : 3.4285 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 | | 0.258412 | | 5 7 | 2 1 | 42 | | 0.914828 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056315 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.081372 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.057449 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.122931 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.060450 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.069824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192000 Printed all double excitations greater than 0.056001 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.941133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160047 4.355093 2 0.770431 20.964493 3 0.941140 25.609722 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.359628368430378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4570 % Double Excitation Contribution : 9.5430 % ||T1||/||T2|| : 3.0788 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 | | 0.942996 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.258785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190218 Printed all double excitations greater than 0.061783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1121 % Double Excitation Contribution : 93.8879 % ||T1||/||T2|| : 0.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.074562 | | 5 7 | 1 1 | 41 | | 0.223529 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.049445 Printed all double excitations greater than 0.193792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1630 % Double Excitation Contribution : 7.8370 % ||T1||/||T2|| : 3.4293 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 | | 0.258386 | | 5 7 | 2 1 | 42 | | 0.914857 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056301 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.081358 | | 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.055996 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.057428 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.122898 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.060422 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.069807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192003 Printed all double excitations greater than 0.055989 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= 0.770431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160482 4.366924 2 0.775674 21.107175 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= 0.775674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160470 4.366602 2 0.775520 21.102968 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= 0.775520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160470 4.366611 2 0.775524 21.103095 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.525243891518045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5677 % Double Excitation Contribution : 9.4323 % ||T1||/||T2|| : 3.0987 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 | | 0.943593 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.256901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190334 Printed all double excitations greater than 0.061424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1164 % Double Excitation Contribution : 93.8836 % ||T1||/||T2|| : 0.2552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.075490 | | 5 7 | 1 1 | 41 | | 0.222745 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.049463 Printed all double excitations greater than 0.193787 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161870 4.404717 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161868 4.404646 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.138900609136385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8973 % Double Excitation Contribution : 9.1027 % ||T1||/||T2|| : 3.1600 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 | | 0.945364 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.251181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.190680 Printed all double excitations greater than 0.060341 ******************************************************************************* -------------------------- 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= 0.909925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1179794655 3.2103845657 2 0.7130280873 19.4024812357 3 0.9062710075 24.6608885841 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.182788906647204 @@ 3 2 -198.587740284900178 @@ 3 3 -198.394497364662072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9486 % Double Excitation Contribution (+/-): 0.2045 % / 1.8469 % ||T1||/||T2|| : 6.9099 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 | | 0.979095 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.103188 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6216 % Double Excitation Contribution (+/-): 2.9041 % / 84.4742 % ||T1||/||T2|| : 0.3801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.138818 | | 1 3 | 4 1 | 21 | | -0.088819 | | 5 7 | 1 1 | 41 | | 0.299942 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.886139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.071054 Printed all double excitations greater than 0.186953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7009 % Double Excitation Contribution (+/-): 0.3940 % / 1.9051 % ||T1||/||T2|| : 6.5188 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 | | 0.513865 | | 5 7 | 2 1 | 42 | | 0.831303 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.058851 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.030575 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.039360 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034933 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.044060 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197688 Printed all double excitations greater than 0.030326 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.906271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117984 3.210498 2 0.713148 19.405758 3 0.906264 24.660710 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.394503911504586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9490 % Double Excitation Contribution (+/-): 0.2045 % / 1.8465 % ||T1||/||T2|| : 6.9106 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 | | 0.979097 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.103171 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6223 % Double Excitation Contribution (+/-): 2.9044 % / 84.4733 % ||T1||/||T2|| : 0.3801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.138852 | | 1 3 | 4 1 | 21 | | -0.088833 | | 5 7 | 1 1 | 41 | | 0.299929 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.886125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.071056 Printed all double excitations greater than 0.186952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7009 % Double Excitation Contribution (+/-): 0.3940 % / 1.9051 % ||T1||/||T2|| : 6.5188 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 | | 0.513865 | | 5 7 | 2 1 | 42 | | 0.831305 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.058851 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.030575 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.039360 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034933 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.044060 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030326 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= 0.713148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118361 3.220779 2 0.719178 19.569824 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= 0.719178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118354 3.220586 2 0.718998 19.564940 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= 0.718998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118354 3.220588 2 0.719003 19.565080 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.581764898223213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9739 % Double Excitation Contribution (+/-): 0.2037 % / 1.8224 % ||T1||/||T2|| : 6.9538 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 | | 0.979247 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.102266 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6859 % Double Excitation Contribution (+/-): 2.9121 % / 84.4021 % ||T1||/||T2|| : 0.3812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.141183 | | 1 3 | 4 1 | 21 | | -0.089140 | | 5 7 | 1 1 | 41 | | 0.299074 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.885065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.071234 Printed all double excitations greater than 0.186884 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119412 3.249352 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119411 3.249349 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 -199.181356972138587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0366 % Double Excitation Contribution (+/-): 0.2018 % / 1.7617 % ||T1||/||T2|| : 7.0662 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 | | 0.979627 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.099942 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028024 ******************************************************************************* -------------------------- 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= 1.092086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3263927105 8.8815974478 2 0.7541613529 20.5217743307 3 1.0839800232 29.4965968859 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.974375661721751 @@ 4 2 -198.546607019264059 @@ 4 3 -198.216788349037984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0494 % Double Excitation Contribution : 99.9506 % ||T1||/||T2|| : 0.0222 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 | | 0.006750 | | 3 2 | 1 1 | 7 | | 0.006750 | | 6 7 | 1 1 | 31 | | -0.012729 | | 7 6 | 1 1 | 24 | | -0.012729 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.894870 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.412891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.004446 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1958 % Double Excitation Contribution : 99.8042 % ||T1||/||T2|| : 0.0443 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 | | 0.027594 | | 3 2 | 1 1 | 7 | | 0.027594 | | 6 7 | 1 1 | 31 | | 0.012340 | | 7 6 | 1 1 | 24 | | 0.012340 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.408430 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.890170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.008850 Printed all double excitations greater than 0.199804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4669 % Double Excitation Contribution : 85.5331 % ||T1||/||T2|| : 0.4113 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 | | -0.231827 | | 3 2 | 1 1 | 7 | | 0.231827 | | 6 7 | 1 1 | 31 | | -0.135787 | | 7 6 | 1 1 | 24 | | 0.135787 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.431583 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.431583 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.457973 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.457973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.076071 Printed all double excitations greater than 0.184968 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= 1.083980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326677 8.889344 2 0.754774 20.538440 3 1.084176 29.501943 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= 1.084176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326671 8.889157 2 0.754759 20.538036 3 1.084172 29.501817 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.216596511823667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0495 % Double Excitation Contribution : 99.9505 % ||T1||/||T2|| : 0.0223 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 | | 0.006754 | | 3 2 | 1 1 | 7 | | 0.006754 | | 6 7 | 1 1 | 31 | | -0.012739 | | 7 6 | 1 1 | 24 | | -0.012739 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.894724 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.413197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.004449 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1966 % Double Excitation Contribution : 99.8034 % ||T1||/||T2|| : 0.0444 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 | | 0.027649 | | 3 2 | 1 1 | 7 | | 0.027649 | | 6 7 | 1 1 | 31 | | 0.012378 | | 7 6 | 1 1 | 24 | | 0.012378 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.408696 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.889994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.008868 Printed all double excitations greater than 0.199803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2904 % Double Excitation Contribution : 84.7096 % ||T1||/||T2|| : 0.4249 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 | | -0.238250 | | 3 2 | 1 1 | 7 | | 0.238250 | | 6 7 | 1 1 | 31 | | -0.139744 | | 7 6 | 1 1 | 24 | | 0.139744 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.429504 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.429504 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.455479 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.455479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.078206 Printed all double excitations greater than 0.184076 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.754759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337236 9.176650 2 0.776934 21.141462 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.776934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336579 9.158793 2 0.775590 21.104878 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336620 9.159883 2 0.775672 21.107116 Converged root to diff. -0.000082 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.525096111022833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0518 % Double Excitation Contribution : 99.9482 % ||T1||/||T2|| : 0.0228 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 | | 0.007015 | | 3 2 | 1 1 | 7 | | 0.007015 | | 6 7 | 1 1 | 31 | | -0.013052 | | 7 6 | 1 1 | 24 | | -0.013052 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.889755 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.423261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.004553 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2387 % Double Excitation Contribution : 99.7613 % ||T1||/||T2|| : 0.0489 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 | | 0.030350 | | 3 2 | 1 1 | 7 | | 0.030350 | | 6 7 | 1 1 | 31 | | 0.014301 | | 7 6 | 1 1 | 24 | | 0.014301 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.417167 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.884038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.009771 Printed all double excitations greater than 0.199761 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348430 9.481266 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348141 9.473401 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348148 9.473595 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.952620158841711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0546 % Double Excitation Contribution : 99.9454 % ||T1||/||T2|| : 0.0234 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 | | 0.007294 | | 3 2 | 1 1 | 7 | | 0.007294 | | 6 7 | 1 1 | 31 | | -0.013408 | | 7 6 | 1 1 | 24 | | -0.013408 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.884750 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.433133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.004671 Printed all double excitations greater than 0.199945 ******************************************************************************* -------------------------- 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= 1.054648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3081527440 8.3852627129 2 0.6809868506 18.5305948330 3 1.0521712217 28.6310353676 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.992615628169148 @@ 4 2 -198.619781521609752 @@ 4 3 -198.248597150515792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1851 % Double Excitation Contribution (+/-): 0.0916 % / 99.7233 % ||T1||/||T2|| : 0.0431 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 | | -0.011041 | | 3 2 | 1 1 | 7 | | 0.011041 | | 6 7 | 1 1 | 31 | | 0.025351 | | 7 6 | 1 1 | 24 | | -0.025351 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.925853 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.333784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.008605 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5581 % Double Excitation Contribution (+/-): 0.0976 % / 99.3443 % ||T1||/||T2|| : 0.0749 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 | | -0.047763 | | 3 2 | 1 1 | 7 | | 0.047763 | | 6 7 | 1 1 | 31 | | -0.016567 | | 7 6 | 1 1 | 24 | | 0.016567 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.329120 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.920875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.014941 Printed all double excitations greater than 0.199441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0879 % Double Excitation Contribution (+/-): 0.3366 % / 1.5755 % ||T1||/||T2|| : 7.1622 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 | | -0.576986 | | 3 2 | 1 1 | 7 | | -0.576986 | | 6 7 | 1 1 | 31 | | -0.395003 | | 7 6 | 1 1 | 24 | | -0.395003 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.037117 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.037117 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.051622 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.051622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027656 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= 1.052171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308250 8.387917 2 0.681167 18.535491 3 1.052168 28.630941 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.248600600469473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1851 % Double Excitation Contribution (+/-): 0.0916 % / 99.7232 % ||T1||/||T2|| : 0.0431 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 | | -0.011042 | | 3 2 | 1 1 | 7 | | 0.011042 | | 6 7 | 1 1 | 31 | | 0.025351 | | 7 6 | 1 1 | 24 | | -0.025351 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.925801 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.333927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.008605 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5585 % Double Excitation Contribution (+/-): 0.0977 % / 99.3438 % ||T1||/||T2|| : 0.0749 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 | | -0.047780 | | 3 2 | 1 1 | 7 | | 0.047780 | | 6 7 | 1 1 | 31 | | -0.016578 | | 7 6 | 1 1 | 24 | | 0.016578 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.329254 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.920815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.014947 Printed all double excitations greater than 0.199441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0879 % Double Excitation Contribution (+/-): 0.3366 % / 1.5755 % ||T1||/||T2|| : 7.1622 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 | | -0.576986 | | 3 2 | 1 1 | 7 | | -0.576986 | | 6 7 | 1 1 | 31 | | -0.395003 | | 7 6 | 1 1 | 24 | | -0.395003 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.037117 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.037117 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.051622 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.051622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027656 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.681167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321364 8.744763 2 0.705075 19.186080 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.705075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320600 8.723968 2 0.703700 19.148663 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.703700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320644 8.725170 2 0.703780 19.150816 Converged root to diff. -0.000079 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.596988795187656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1962 % Double Excitation Contribution (+/-): 0.0911 % / 99.7127 % ||T1||/||T2|| : 0.0443 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 | | -0.011584 | | 3 2 | 1 1 | 7 | | 0.011584 | | 6 7 | 1 1 | 31 | | 0.026172 | | 7 6 | 1 1 | 24 | | -0.026172 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.919139 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.350836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.008859 Printed all double excitations greater than 0.199804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6742 % Double Excitation Contribution (+/-): 0.0971 % / 99.2287 % ||T1||/||T2|| : 0.0824 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 | | -0.052236 | | 3 2 | 1 1 | 7 | | 0.052236 | | 6 7 | 1 1 | 31 | | -0.019954 | | 7 6 | 1 1 | 24 | | 0.019954 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.344291 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.912849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.016422 Printed all double excitations greater than 0.199325 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331843 9.029897 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331543 9.021739 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331551 9.021957 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.969217525450887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2058 % Double Excitation Contribution (+/-): 0.0907 % / 99.7035 % ||T1||/||T2|| : 0.0454 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 | | -0.012040 | | 3 2 | 1 1 | 7 | | 0.012040 | | 6 7 | 1 1 | 31 | | 0.026859 | | 7 6 | 1 1 | 24 | | -0.026859 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.913843 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.363677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.009073 Printed all double excitations greater than 0.199794 ******************************************************************************* -------------------------- 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= 0.984094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5407756236 14.7152532640 2 0.7087465585 19.2859749109 3 0.7708766989 20.9766220332 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.759992748631248 @@ 5 2 -198.592021813685136 @@ 5 3 -198.529891673255520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3027 % Double Excitation Contribution : 6.6973 % ||T1||/||T2|| : 3.7325 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 | | 0.922597 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.127359 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.107207 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.107207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.193187 Printed all double excitations greater than 0.051758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2110 % Double Excitation Contribution : 99.7890 % ||T1||/||T2|| : 0.0460 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 | | -0.027733 | | 3 7 | 1 1 | 63 | | 0.027733 | | 6 2 | 1 1 | 29 | | -0.014788 | | 7 3 | 1 1 | 36 | | 0.014788 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.691252 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.691252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.009187 Printed all double excitations greater than 0.199789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9891 % Double Excitation Contribution : 95.0109 % ||T1||/||T2|| : 0.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.180832 | | 5 1 | 1 2 | 15 | | 0.124594 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.662160 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.662160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.044673 Printed all double excitations greater than 0.194947 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.770877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542921 14.773639 2 0.723904 19.698438 3 0.783945 21.332230 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.783945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542799 14.770320 2 0.723038 19.674856 3 0.783198 21.311894 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.783198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542806 14.770500 2 0.723088 19.676213 3 0.783241 21.313063 Converged root to diff. -0.000043 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.517527679698958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4533 % Double Excitation Contribution : 6.5467 % ||T1||/||T2|| : 3.7782 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 | | 0.922477 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.127885 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.103236 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.103236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.193342 Printed all double excitations greater than 0.051173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2450 % Double Excitation Contribution : 99.7550 % ||T1||/||T2|| : 0.0496 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 | | -0.030221 | | 3 7 | 1 1 | 63 | | 0.030221 | | 6 2 | 1 1 | 29 | | -0.015594 | | 7 3 | 1 1 | 36 | | 0.015594 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.690346 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.690346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.009900 Printed all double excitations greater than 0.199755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9963 % Double Excitation Contribution : 95.0037 % ||T1||/||T2|| : 0.2293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.185538 | | 5 1 | 1 2 | 15 | | 0.116965 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.661419 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.661419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.044705 Printed all double excitations greater than 0.194940 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= 0.723088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543356 14.785461 2 0.727011 19.782984 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= 0.727011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543322 14.784556 2 0.726760 19.776139 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= 0.726760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543325 14.784614 2 0.726776 19.776579 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.573992445969822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4918 % Double Excitation Contribution : 6.5082 % ||T1||/||T2|| : 3.7901 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 | | 0.922430 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.127996 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.102214 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.102214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.193382 Printed all double excitations greater than 0.051022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2545 % Double Excitation Contribution : 99.7455 % ||T1||/||T2|| : 0.0505 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 | | -0.030874 | | 3 7 | 1 1 | 63 | | 0.030874 | | 6 2 | 1 1 | 29 | | -0.015817 | | 7 3 | 1 1 | 36 | | 0.015817 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.690102 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.690102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.010089 Printed all double excitations greater than 0.199745 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544864 14.826516 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544853 14.826203 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.755915412486701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5935 % Double Excitation Contribution : 6.4065 % ||T1||/||T2|| : 3.8222 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 | | 0.922287 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.128285 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.099484 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.099484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.193487 Printed all double excitations greater than 0.050622 ******************************************************************************* -------------------------- 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= 0.527849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2472372500 6.7276677994 2 0.3907063865 10.6316615951 3 0.3932003029 10.6995245132 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.053531122236819 @@ 5 2 -198.910061985732312 @@ 5 3 -198.907568069306166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3957 % Double Excitation Contribution (+/-): 0.1189 % / 0.4854 % ||T1||/||T2|| : 12.8249 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 | | 0.983686 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003926 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010258 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012211 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009420 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006125 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004068 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003712 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008937 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003364 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003166 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008233 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014268 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003907 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003557 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003557 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013594 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005731 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004945 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006301 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006301 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009223 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005377 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003399 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003399 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011502 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010537 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005605 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008937 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007236 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004471 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003251 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004728 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003406 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005419 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006698 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003255 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003752 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004728 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003406 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003995 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005419 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006698 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003255 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003752 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004062 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007079 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005585 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004062 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007079 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003383 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005592 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003945 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005015 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003543 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005592 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003945 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005015 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003543 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003519 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005186 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004653 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006273 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003895 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005227 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004480 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004427 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003246 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003275 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007329 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009537 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004653 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006273 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003895 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005227 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004480 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004427 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003246 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003275 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007329 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009537 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003326 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003326 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008527 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003185 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003185 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004841 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004328 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010084 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003187 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004939 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003679 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.011132 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004325 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005130 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005380 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003961 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003326 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003326 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003185 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008527 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003185 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004841 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004328 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010084 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003187 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004939 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003679 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.011132 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004325 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005130 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005380 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.003109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2723 % Double Excitation Contribution (+/-): 0.0870 % / 99.6407 % ||T1||/||T2|| : 0.0523 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 | | -0.029489 | | 3 7 | 1 1 | 63 | | 0.029489 | | 6 2 | 1 1 | 29 | | 0.018105 | | 7 3 | 1 1 | 36 | | -0.018105 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696294 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.010437 Printed all double excitations greater than 0.199727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6854 % Double Excitation Contribution (+/-): 0.0849 % / 99.2298 % ||T1||/||T2|| : 0.0831 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 | | -0.029757 | | 3 7 | 1 1 | 63 | | -0.029757 | | 5 1 | 1 2 | 15 | | -0.061415 | | 6 2 | 1 1 | 29 | | 0.018089 | | 7 3 | 1 1 | 36 | | 0.018089 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694783 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.694783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.016557 Printed all double excitations greater than 0.199313 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= 0.393200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247436 6.733084 2 0.393627 10.711137 3 0.396105 10.778563 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= 0.396105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247433 6.732996 2 0.393566 10.709470 3 0.396044 10.776907 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.904724323642085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3977 % Double Excitation Contribution (+/-): 0.1187 % / 0.4836 % ||T1||/||T2|| : 12.8468 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 | | 0.983691 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003925 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010239 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012188 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009414 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006122 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004065 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003711 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008932 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003360 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003168 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008215 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014255 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003899 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003558 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003558 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013557 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005718 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004943 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006288 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006288 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009216 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005371 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003394 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003394 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011485 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010532 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005602 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008932 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007223 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004465 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003248 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004715 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003402 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005407 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006684 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003250 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003747 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004715 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003402 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003990 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005407 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006684 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003250 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003747 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004063 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007075 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005585 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004063 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007075 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003389 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005594 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003940 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005014 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003547 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005594 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003940 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005014 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003547 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003521 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005187 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004645 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006270 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003893 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005230 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004483 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004425 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003245 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003274 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007320 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009526 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004645 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006270 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003893 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005230 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004483 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004425 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003245 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003274 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007320 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009526 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008511 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003185 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003185 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004835 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004325 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010063 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003187 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004928 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003677 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010920 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004282 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005117 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005376 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003959 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003185 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008511 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003185 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004835 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004325 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010063 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003187 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004928 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003677 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010920 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004282 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005117 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005376 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.003104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2767 % Double Excitation Contribution (+/-): 0.0868 % / 99.6365 % ||T1||/||T2|| : 0.0527 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 | | -0.029778 | | 3 7 | 1 1 | 63 | | 0.029778 | | 6 2 | 1 1 | 29 | | 0.018220 | | 7 3 | 1 1 | 36 | | -0.018220 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696264 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.010520 Printed all double excitations greater than 0.199723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6776 % Double Excitation Contribution (+/-): 0.0847 % / 99.2377 % ||T1||/||T2|| : 0.0826 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 | | -0.030067 | | 3 7 | 1 1 | 63 | | -0.030067 | | 5 1 | 1 2 | 15 | | -0.060383 | | 6 2 | 1 1 | 29 | | 0.018190 | | 7 3 | 1 1 | 36 | | 0.018190 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694795 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.694795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.016463 Printed all double excitations greater than 0.199321 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= 0.393566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247436 6.733072 2 0.393619 10.710927 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.907149035259494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3977 % Double Excitation Contribution (+/-): 0.1187 % / 0.4836 % ||T1||/||T2|| : 12.8468 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 | | 0.983691 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003925 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010239 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012188 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009414 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006122 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004065 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003711 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008932 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003360 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003168 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008215 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014255 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003899 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003558 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003558 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013557 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005718 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004943 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006288 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006288 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009216 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005371 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003394 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003394 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011485 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010532 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005602 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008932 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007223 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004465 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003248 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004715 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003402 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005407 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006684 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003250 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003747 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004715 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003402 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003990 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005407 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006684 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003250 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003747 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004063 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007075 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005585 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004063 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007075 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003389 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005594 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003940 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005014 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003547 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005594 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003940 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005014 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003547 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003521 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005187 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004645 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006270 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003893 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005230 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004483 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004425 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003245 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003274 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007320 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009526 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004645 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006270 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003893 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005230 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004483 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004425 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003245 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003274 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007320 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009526 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008511 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003185 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003185 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004835 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004325 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010063 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003187 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004928 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003677 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010920 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004282 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005117 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005376 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003959 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003185 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008511 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003185 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004835 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004325 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010063 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003187 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004928 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003677 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010920 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004282 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005117 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005376 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.003104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2767 % Double Excitation Contribution (+/-): 0.0868 % / 99.6365 % ||T1||/||T2|| : 0.0527 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 | | -0.029778 | | 3 7 | 1 1 | 63 | | 0.029778 | | 6 2 | 1 1 | 29 | | 0.018220 | | 7 3 | 1 1 | 36 | | -0.018220 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696264 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.010520 Printed all double excitations greater than 0.199723 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247637 6.738535 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247636 6.738529 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 -199.053131967893563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3992 % Double Excitation Contribution (+/-): 0.1185 % / 0.4823 % ||T1||/||T2|| : 12.8629 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 | | 0.983693 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003924 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010220 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012165 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009407 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006118 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004061 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003710 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008923 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003356 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003170 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008198 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014242 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003891 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003557 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003557 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013511 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005706 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004943 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006276 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006276 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009206 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005364 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003389 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003389 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011469 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010527 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005599 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008923 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007211 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004461 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003245 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004701 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003397 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005394 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006670 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003244 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003742 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004701 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003397 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003986 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005394 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006670 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003244 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003742 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004062 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007073 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005586 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004062 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007073 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003390 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005593 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003935 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005014 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003550 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005593 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003935 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005014 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003550 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003524 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005187 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004636 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006267 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003891 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005233 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004488 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004423 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003243 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003273 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007308 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009516 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004636 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006267 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003891 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005233 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004488 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004423 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003243 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003273 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007308 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009516 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003324 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003324 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008487 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003184 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003184 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004829 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004322 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010034 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003186 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004918 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003677 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010853 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004255 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005104 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005370 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003955 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003324 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003324 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003184 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008487 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003184 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004829 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004322 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010034 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003186 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004918 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003677 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010853 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004255 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005104 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005370 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.003100 ******************************************************************************* -------------------------- 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= 0.868454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2593852882 7.0582327345 2 0.6738368788 18.3360342038 3 0.8666661345 23.5831851664 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.041383084030173 @@ 6 2 -198.626931493390458 @@ 6 3 -198.434102237734550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6681 % Double Excitation Contribution : 20.3319 % ||T1||/||T2|| : 1.9795 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 | | 0.885220 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.410670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.178514 Printed all double excitations greater than 0.090182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5802 % Double Excitation Contribution : 84.4198 % ||T1||/||T2|| : 0.4296 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 | | -0.081700 | | 5 2 | 1 1 | 15 | | 0.377706 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.879458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.078944 Printed all double excitations greater than 0.183760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8577 % Double Excitation Contribution : 7.1423 % ||T1||/||T2|| : 3.6057 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 | | 0.953682 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.154064 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.068509 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060985 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056331 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053450 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259394 7.058459 2 0.673891 18.337499 3 0.866662 23.583071 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.434106449174209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6720 % Double Excitation Contribution : 20.3280 % ||T1||/||T2|| : 1.9797 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 | | 0.885242 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.410622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.178518 Printed all double excitations greater than 0.090173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5785 % Double Excitation Contribution : 84.4215 % ||T1||/||T2|| : 0.4296 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 | | -0.081700 | | 5 2 | 1 1 | 15 | | 0.377684 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.879468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.078939 Printed all double excitations greater than 0.183762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8577 % Double Excitation Contribution : 7.1423 % ||T1||/||T2|| : 3.6057 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 | | 0.953682 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.154064 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.068509 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060985 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056331 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053450 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= 0.673891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260289 7.082821 2 0.679355 18.486183 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= 0.679355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260264 7.082136 2 0.679208 18.482188 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= 0.679208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260264 7.082154 2 0.679212 18.482297 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.621556421525469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0795 % Double Excitation Contribution : 19.9205 % ||T1||/||T2|| : 2.0050 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 | | 0.887534 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.405838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.178974 Printed all double excitations greater than 0.089265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4153 % Double Excitation Contribution : 84.5847 % ||T1||/||T2|| : 0.4269 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 | | -0.082858 | | 5 2 | 1 1 | 15 | | 0.375140 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.879982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.078525 Printed all double excitations greater than 0.183940 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262004 7.129495 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261998 7.129321 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.038770646801993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8351 % Double Excitation Contribution : 19.1649 % ||T1||/||T2|| : 2.0537 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 | | 0.891766 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.396836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.179817 Printed all double excitations greater than 0.087556 ******************************************************************************* -------------------------- 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= 0.844256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2413737758 6.5681145519 2 0.5921945464 16.1144333305 3 0.8428092420 22.9340061008 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.059394596371988 @@ 6 2 -198.708573825738938 @@ 6 3 -198.457959130148623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9745 % Double Excitation Contribution (+/-): 0.1562 % / 3.8693 % ||T1||/||T2|| : 4.8828 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 | | 0.969698 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.174550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4105 % Double Excitation Contribution (+/-): 1.9946 % / 68.5949 % ||T1||/||T2|| : 0.6455 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 | | -0.145772 | | 5 2 | 1 1 | 15 | | 0.505068 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.795623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.108463 Printed all double excitations greater than 0.168035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7156 % Double Excitation Contribution (+/-): 0.6050 % / 1.6794 % ||T1||/||T2|| : 6.5403 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 | | 0.966805 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.074693 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.055845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030228 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= 0.842809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241376 6.568165 2 0.592240 16.115668 3 0.842803 22.933837 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.457965354114208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9752 % Double Excitation Contribution (+/-): 0.1562 % / 3.8686 % ||T1||/||T2|| : 4.8832 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 | | 0.969701 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.174530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4097 % Double Excitation Contribution (+/-): 1.9946 % / 68.5958 % ||T1||/||T2|| : 0.6455 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 | | -0.145773 | | 5 2 | 1 1 | 15 | | 0.505060 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.795628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.108461 Printed all double excitations greater than 0.168036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7156 % Double Excitation Contribution (+/-): 0.6050 % / 1.6794 % ||T1||/||T2|| : 6.5403 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 | | 0.966805 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.074693 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.055845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030228 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= 0.592240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242157 6.589437 2 0.599842 16.322541 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= 0.599842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242141 6.588993 2 0.599626 16.316652 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= 0.599626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242141 6.589001 2 0.599632 16.316814 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.701136463090506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1020 % Double Excitation Contribution (+/-): 0.1561 % / 3.7419 % ||T1||/||T2|| : 4.9653 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 | | 0.970385 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.171069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1369 % Double Excitation Contribution (+/-): 2.0021 % / 68.8610 % ||T1||/||T2|| : 0.6412 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 | | -0.148928 | | 5 2 | 1 1 | 15 | | 0.501084 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.796690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.107957 Printed all double excitations greater than 0.168360 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243144 6.616273 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243144 6.616283 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 -199.057624440908285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2524 % Double Excitation Contribution (+/-): 0.1563 % / 3.5913 % ||T1||/||T2|| : 5.0679 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 | | 0.971193 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.166866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196217 Printed all double excitations greater than 0.038717 ******************************************************************************* -------------------------- 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= 0.868454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2593852882 7.0582327345 2 0.6738368788 18.3360342038 3 0.8666661345 23.5831851664 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.041383084030201 @@ 7 2 -198.626931493390458 @@ 7 3 -198.434102237734550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6681 % Double Excitation Contribution : 20.3319 % ||T1||/||T2|| : 1.9795 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 | | 0.885220 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.410670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.178514 Printed all double excitations greater than 0.090182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5802 % Double Excitation Contribution : 84.4198 % ||T1||/||T2|| : 0.4296 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 | | -0.081700 | | 5 3 | 1 1 | 18 | | 0.377706 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.879458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.078944 Printed all double excitations greater than 0.183760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8577 % Double Excitation Contribution : 7.1423 % ||T1||/||T2|| : 3.6057 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 | | 0.953682 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.154064 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.068509 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060985 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056331 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053450 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259394 7.058459 2 0.673891 18.337499 3 0.866662 23.583071 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.434106449174209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6720 % Double Excitation Contribution : 20.3280 % ||T1||/||T2|| : 1.9797 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 | | 0.885242 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.410622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.178518 Printed all double excitations greater than 0.090173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5785 % Double Excitation Contribution : 84.4215 % ||T1||/||T2|| : 0.4296 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 | | -0.081700 | | 5 3 | 1 1 | 18 | | 0.377684 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.879468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.078939 Printed all double excitations greater than 0.183762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8577 % Double Excitation Contribution : 7.1423 % ||T1||/||T2|| : 3.6057 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 | | 0.953682 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.154064 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.068509 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060985 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056331 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053450 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= 0.673891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260289 7.082821 2 0.679355 18.486183 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= 0.679355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260264 7.082136 2 0.679208 18.482188 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= 0.679208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260264 7.082154 2 0.679212 18.482297 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.621556421525469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0795 % Double Excitation Contribution : 19.9205 % ||T1||/||T2|| : 2.0050 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 | | 0.887534 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.405838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.178974 Printed all double excitations greater than 0.089265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4153 % Double Excitation Contribution : 84.5847 % ||T1||/||T2|| : 0.4269 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 | | -0.082858 | | 5 3 | 1 1 | 18 | | 0.375140 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.879982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.078525 Printed all double excitations greater than 0.183940 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262004 7.129495 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261998 7.129321 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.038770646801993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8351 % Double Excitation Contribution : 19.1649 % ||T1||/||T2|| : 2.0537 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 | | 0.891766 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.396836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.179817 Printed all double excitations greater than 0.087556 ******************************************************************************* -------------------------- 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= 0.844256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2413737758 6.5681145519 2 0.5921945464 16.1144333305 3 0.8428092420 22.9340061008 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.059394596372016 @@ 7 2 -198.708573825738938 @@ 7 3 -198.457959130148623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9745 % Double Excitation Contribution (+/-): 0.1562 % / 3.8693 % ||T1||/||T2|| : 4.8828 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 | | 0.969698 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.174550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4105 % Double Excitation Contribution (+/-): 1.9946 % / 68.5949 % ||T1||/||T2|| : 0.6455 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 | | -0.145772 | | 5 3 | 1 1 | 18 | | 0.505068 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.795623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.108463 Printed all double excitations greater than 0.168035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7156 % Double Excitation Contribution (+/-): 0.6050 % / 1.6794 % ||T1||/||T2|| : 6.5403 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 | | 0.966805 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.074693 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.055845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030228 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= 0.842809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241376 6.568165 2 0.592240 16.115668 3 0.842803 22.933837 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.457965354114208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9752 % Double Excitation Contribution (+/-): 0.1562 % / 3.8686 % ||T1||/||T2|| : 4.8832 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 | | 0.969701 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.174530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4097 % Double Excitation Contribution (+/-): 1.9946 % / 68.5958 % ||T1||/||T2|| : 0.6455 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 | | -0.145773 | | 5 3 | 1 1 | 18 | | 0.505060 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.795628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.108461 Printed all double excitations greater than 0.168036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7156 % Double Excitation Contribution (+/-): 0.6050 % / 1.6794 % ||T1||/||T2|| : 6.5403 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 | | 0.966805 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.074693 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.055845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030228 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= 0.592240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242157 6.589437 2 0.599842 16.322541 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= 0.599842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242141 6.588993 2 0.599626 16.316652 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= 0.599626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242141 6.589001 2 0.599632 16.316814 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.701136463090506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1020 % Double Excitation Contribution (+/-): 0.1561 % / 3.7419 % ||T1||/||T2|| : 4.9653 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 | | 0.970385 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.171069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1369 % Double Excitation Contribution (+/-): 2.0021 % / 68.8610 % ||T1||/||T2|| : 0.6412 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 | | -0.148928 | | 5 3 | 1 1 | 18 | | 0.501084 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.796690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.107957 Printed all double excitations greater than 0.168360 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243144 6.616273 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243144 6.616283 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 -199.057624440908285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2524 % Double Excitation Contribution (+/-): 0.1563 % / 3.5913 % ||T1||/||T2|| : 5.0679 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 | | 0.971193 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.166866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196217 Printed all double excitations greater than 0.038717 ******************************************************************************* -------------------------- 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= 0.987487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3764401982 10.2434588646 2 0.7084863198 19.2788934556 3 0.9858896460 26.8274219469 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.924328174015159 @@ 8 2 -198.592282052387020 @@ 8 3 -198.314878726154262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0626 % Double Excitation Contribution : 99.9374 % ||T1||/||T2|| : 0.0250 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 | | 0.013943 | | 3 6 | 1 1 | 24 | | -0.013943 | | 6 3 | 1 1 | 14 | | -0.008928 | | 7 2 | 1 1 | 7 | | 0.008928 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697394 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.005005 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2104 % Double Excitation Contribution : 99.7896 % ||T1||/||T2|| : 0.0459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.027691 | | 3 6 | 1 1 | 24 | | 0.027691 | | 6 3 | 1 1 | 14 | | 0.014774 | | 7 2 | 1 1 | 7 | | 0.014774 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.691269 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.691269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.009174 Printed all double excitations greater than 0.199789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8528 % Double Excitation Contribution : 6.1472 % ||T1||/||T2|| : 3.9074 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 | | -0.678643 | | 3 6 | 1 1 | 24 | | 0.678493 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.110981 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.111008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049587 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= 0.985890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376483 10.244625 2 0.708609 19.282237 3 0.985887 26.827339 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.314881785852720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0626 % Double Excitation Contribution : 99.9374 % ||T1||/||T2|| : 0.0250 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 | | 0.013945 | | 3 6 | 1 1 | 24 | | -0.013945 | | 6 3 | 1 1 | 14 | | -0.008928 | | 7 2 | 1 1 | 7 | | 0.008928 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697394 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.005006 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2104 % Double Excitation Contribution : 99.7896 % ||T1||/||T2|| : 0.0459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.027691 | | 3 6 | 1 1 | 24 | | 0.027691 | | 6 3 | 1 1 | 14 | | 0.014774 | | 7 2 | 1 1 | 7 | | 0.014774 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.691269 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.691269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.009174 Printed all double excitations greater than 0.199789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8528 % Double Excitation Contribution : 6.1472 % ||T1||/||T2|| : 3.9074 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 | | -0.678643 | | 3 6 | 1 1 | 24 | | 0.678493 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.110981 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.111008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049587 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= 0.708609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383510 10.435847 2 0.727934 19.808085 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= 0.727934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383046 10.423202 2 0.726701 19.774535 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= 0.726701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383075 10.424012 2 0.726780 19.776693 Converged root to diff. -0.000079 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.573988251020154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0652 % Double Excitation Contribution : 99.9348 % ||T1||/||T2|| : 0.0255 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 | | 0.014306 | | 3 6 | 1 1 | 24 | | -0.014306 | | 6 3 | 1 1 | 14 | | -0.009057 | | 7 2 | 1 1 | 7 | | 0.009057 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697336 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.005106 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2547 % Double Excitation Contribution : 99.7453 % ||T1||/||T2|| : 0.0505 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 | | 0.030900 | | 3 6 | 1 1 | 24 | | 0.030900 | | 6 3 | 1 1 | 14 | | 0.015809 | | 7 2 | 1 1 | 7 | | 0.015809 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.690110 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.690110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.010094 Printed all double excitations greater than 0.199745 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390851 10.635583 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390685 10.631088 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390689 10.631184 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.910079550667575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0680 % Double Excitation Contribution : 99.9320 % ||T1||/||T2|| : 0.0261 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 | | 0.014695 | | 3 6 | 1 1 | 24 | | -0.014695 | | 6 3 | 1 1 | 14 | | -0.009205 | | 7 2 | 1 1 | 7 | | 0.009205 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697280 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.005216 Printed all double excitations greater than 0.199932 ******************************************************************************* -------------------------- 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= 0.961753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3802172622 10.3462380039 2 0.6193672633 16.8538405677 3 0.9605682584 26.1383919388 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.920551110028526 @@ 8 2 -198.681401108924888 @@ 8 3 -198.340200113805253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2562 % Double Excitation Contribution (+/-): 0.0879 % / 99.6560 % ||T1||/||T2|| : 0.0507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.028358 | | 3 6 | 1 1 | 24 | | -0.028358 | | 6 3 | 1 1 | 14 | | 0.017703 | | 7 2 | 1 1 | 7 | | 0.017703 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696418 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.010122 Printed all double excitations greater than 0.199744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5098 % Double Excitation Contribution (+/-): 0.1041 % / 99.3861 % ||T1||/||T2|| : 0.0716 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 | | 0.041221 | | 3 6 | 1 1 | 24 | | -0.041221 | | 6 3 | 1 1 | 14 | | 0.024747 | | 7 2 | 1 1 | 7 | | -0.024747 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690425 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.014280 Printed all double excitations greater than 0.199490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9749 % Double Excitation Contribution (+/-): 0.5208 % / 1.5043 % ||T1||/||T2|| : 6.9556 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 | | 0.686868 | | 3 6 | 1 1 | 24 | | 0.686865 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.054535 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.054536 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.039443 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.039443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028461 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= 0.960568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380248 10.347085 2 0.619460 16.856375 3 0.960564 26.138281 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.340204199068381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2562 % Double Excitation Contribution (+/-): 0.0879 % / 99.6559 % ||T1||/||T2|| : 0.0507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.028362 | | 3 6 | 1 1 | 24 | | -0.028362 | | 6 3 | 1 1 | 14 | | 0.017702 | | 7 2 | 1 1 | 7 | | 0.017702 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696418 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.010123 Printed all double excitations greater than 0.199744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5098 % Double Excitation Contribution (+/-): 0.1041 % / 99.3861 % ||T1||/||T2|| : 0.0716 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 | | 0.041221 | | 3 6 | 1 1 | 24 | | -0.041221 | | 6 3 | 1 1 | 14 | | 0.024747 | | 7 2 | 1 1 | 7 | | -0.024747 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690425 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.014280 Printed all double excitations greater than 0.199490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9749 % Double Excitation Contribution (+/-): 0.5208 % / 1.5043 % ||T1||/||T2|| : 6.9556 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 | | 0.686868 | | 3 6 | 1 1 | 24 | | 0.686865 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.054535 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.054536 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.039443 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.039443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028461 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= 0.619460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388636 10.575315 2 0.643418 17.508291 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= 0.643418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388082 10.560256 2 0.641908 17.467215 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= 0.641908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388117 10.561204 2 0.642004 17.469809 Converged root to diff. -0.000095 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.658764701928277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2685 % Double Excitation Contribution (+/-): 0.0872 % / 99.6443 % ||T1||/||T2|| : 0.0519 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 | | -0.029229 | | 3 6 | 1 1 | 24 | | -0.029229 | | 6 3 | 1 1 | 14 | | 0.018006 | | 7 2 | 1 1 | 7 | | 0.018006 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696321 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.010364 Printed all double excitations greater than 0.199731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6232 % Double Excitation Contribution (+/-): 0.1039 % / 99.2729 % ||T1||/||T2|| : 0.0792 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 | | 0.046438 | | 3 6 | 1 1 | 24 | | -0.046438 | | 6 3 | 1 1 | 14 | | 0.026720 | | 7 2 | 1 1 | 7 | | -0.026720 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.688811 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.688811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.015788 Printed all double excitations greater than 0.199376 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393735 10.714063 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393616 10.710844 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393619 10.710912 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.907149591426531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2768 % Double Excitation Contribution (+/-): 0.0868 % / 99.6365 % ||T1||/||T2|| : 0.0527 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 | | -0.029781 | | 3 6 | 1 1 | 24 | | -0.029781 | | 6 3 | 1 1 | 14 | | 0.018227 | | 7 2 | 1 1 | 7 | | 0.018227 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696263 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.010522 Printed all double excitations greater than 0.199723 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7504609093 Total MP2 energy: -199.2781556115 Total CC2 energy: -199.2862339003 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9782247 | 26.61885 | 214695.510 | 91.05 | | ^1Ag | 2 | 1.0840339 | 29.49806 | 237917.930 | 95.91 | | ^1Ag | 3 | 1.1092038 | 30.18297 | 243442.089 | 91.49 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8912167 | 24.25124 | 195599.465 | 98.69 | | ^3Ag | 2 | 1.0047579 | 27.34085 | 220518.874 | 99.18 | | ^3Ag | 3 | 1.0583894 | 28.80024 | 232289.622 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1696044 | 4.61517 | 37223.860 | 95.49 | | ^1B3u | 2 | 0.9332909 | 25.39614 | 204833.674 | 93.79 | | ^1B3u | 3 | 0.9792771 | 26.64749 | 214926.488 | 93.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1230900 | 3.34945 | 27015.124 | 98.76 | | ^3B3u | 2 | 0.9085154 | 24.72196 | 199396.087 | 98.44 | | ^3B3u | 3 | 0.9576079 | 26.05784 | 210170.631 | 96.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1696044 | 4.61517 | 37223.860 | 95.49 | | ^1B2u | 2 | 0.9332909 | 25.39614 | 204833.674 | 93.79 | | ^1B2u | 3 | 0.9792771 | 26.64749 | 214926.488 | 93.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1230900 | 3.34945 | 27015.124 | 98.76 | | ^3B2u | 2 | 0.9085154 | 24.72196 | 199396.087 | 98.44 | | ^3B2u | 3 | 0.9576079 | 26.05784 | 210170.631 | 96.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0919135 | 29.71248 | 239647.317 | 95.43 | | ^1B1g | 2 | 1.0947883 | 29.79071 | 240278.266 | 94.30 | | ^1B1g | 3 | 1.1204436 | 30.48882 | 245908.945 | 93.59 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0583848 | 28.80011 | 232288.605 | 98.86 | | ^3B1g | 2 | 1.0920624 | 29.71653 | 239679.992 | 98.10 | | ^3B1g | 3 | 1.1139173 | 30.31123 | 244476.595 | 96.23 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5614059 | 15.27663 | 123214.348 | 96.87 | | ^1B1u | 2 | 0.9758828 | 26.55512 | 214181.518 | 94.87 | | ^1B1u | 3 | 1.0402857 | 28.30761 | 228316.308 | 93.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2567204 | 6.98572 | 56343.609 | 99.53 | | ^3B1u | 2 | 0.9153166 | 24.90703 | 200888.765 | 98.57 | | ^3B1u | 3 | 0.9521548 | 25.90945 | 208973.823 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2929723 | 7.97218 | 64299.992 | 94.05 | | ^1B2g | 2 | 0.8533620 | 23.22116 | 187291.313 | 94.47 | | ^1B2g | 3 | 1.0509216 | 28.59703 | 230650.630 | 93.54 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2574956 | 7.00681 | 56513.741 | 98.55 | | ^3B2g | 2 | 0.8327445 | 22.66013 | 182766.301 | 98.02 | | ^3B2g | 3 | 1.0361316 | 28.19457 | 227404.595 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2929723 | 7.97218 | 64299.992 | 94.05 | | ^1B3g | 2 | 0.8533620 | 23.22116 | 187291.313 | 94.47 | | ^1B3g | 3 | 1.0509216 | 28.59703 | 230650.630 | 93.54 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2574956 | 7.00681 | 56513.741 | 98.55 | | ^3B3g | 2 | 0.8327445 | 22.66013 | 182766.301 | 98.02 | | ^3B3g | 3 | 1.0361316 | 28.19457 | 227404.595 | 97.53 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9747557 | 26.52445 | 213934.145 | 95.07 | | ^1Au | 2 | 0.9758836 | 26.55514 | 214181.692 | 94.87 | | ^1Au | 3 | 1.2370965 | 33.66311 | 271511.300 | 93.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9521551 | 25.90946 | 208973.881 | 98.20 | | ^3Au | 2 | 0.9752519 | 26.53795 | 214043.053 | 97.93 | | ^3Au | 3 | 1.2219312 | 33.25044 | 268182.905 | 96.92 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3080091718 2 ^1Ag -198.2022000363 3 ^1Ag -198.1770301162 1 ^3Ag -198.3950171552 2 ^3Ag -198.2814759700 3 ^3Ag -198.2278444972 1 ^1B3u -199.1166295117 2 ^1B3u -198.3529430015 3 ^1B3u -198.3069567575 1 ^3B3u -199.1631439386 2 ^3B3u -198.3777184718 3 ^3B3u -198.3286260342 1 ^1B2u -199.1166295117 2 ^1B2u -198.3529430015 3 ^1B2u -198.3069567575 1 ^3B2u -199.1631439386 2 ^3B2u -198.3777184718 3 ^3B2u -198.3286260342 1 ^1B1g -198.1943203735 2 ^1B1g -198.1914455557 3 ^1B1g -198.1657902966 1 ^3B1g -198.2278491317 2 ^3B1g -198.1941714937 3 ^3B1g -198.1723165623 1 ^1B1u -198.7248280169 2 ^1B1u -198.3103510893 3 ^1B1u -198.2459482474 1 ^3B1u -199.0295135248 2 ^3B1u -198.3709173281 3 ^3B1u -198.3340790930 1 ^1B2g -198.9932615773 2 ^1B2g -198.4328718811 3 ^1B2g -198.2353122938 1 ^3B2g -199.0287383467 2 ^3B2g -198.4534893537 3 ^3B2g -198.2501023158 1 ^1B3g -198.9932615773 2 ^1B3g -198.4328718811 3 ^1B3g -198.2353122938 1 ^3B3g -199.0287383467 2 ^3B3g -198.4534893537 3 ^3B3g -198.2501023158 1 ^1Au -198.3114782066 2 ^1Au -198.3103502984 3 ^1Au -198.0491373790 1 ^3Au -198.3340788328 2 ^3Au -198.3109819851 3 ^3Au -198.0643026644 Total SCF energy: -198.7504609093 Total RSTAR energy: -199.2862339003 Total CCSD energy: -199.2817237485 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4952032 | 13.47516 | 108684.536 | 0.45 | | ^1Ag | 2 | 0.8743479 | 23.79222 | 191897.190 | 57.40 | | ^1Ag | 3 | 1.0427924 | 28.37583 | 228866.486 | 70.42 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8792376 | 23.92527 | 192970.349 | 98.10 | | ^3Ag | 2 | 0.9980373 | 27.15798 | 219043.861 | 98.96 | | ^3Ag | 3 | 1.0546505 | 28.69850 | 231469.022 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1648594 | 4.48605 | 36182.463 | 93.18 | | ^1B3u | 2 | 0.9170807 | 24.95504 | 201275.947 | 13.58 | | ^1B3u | 3 | 0.9464793 | 25.75501 | 207728.194 | 93.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1196684 | 3.25634 | 26264.167 | 98.47 | | ^3B3u | 2 | 0.8625899 | 23.47226 | 189316.589 | 16.53 | | ^3B3u | 3 | 0.9099251 | 24.76032 | 199705.469 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1648594 | 4.48605 | 36182.463 | 93.18 | | ^1B2u | 2 | 0.9170807 | 24.95504 | 201275.947 | 13.58 | | ^1B2u | 3 | 0.9464793 | 25.75501 | 207728.194 | 93.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1196684 | 3.25634 | 26264.167 | 98.47 | | ^3B2u | 2 | 0.8625899 | 23.47226 | 189316.589 | 16.53 | | ^3B2u | 3 | 0.9099251 | 24.76032 | 199705.469 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4887217 | 13.29880 | 107262.023 | 0.09 | | ^1B1g | 2 | 1.0090764 | 27.45837 | 221466.670 | 4.09 | | ^1B1g | 3 | 1.0920858 | 29.71717 | 239685.128 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4771356 | 12.98352 | 104719.158 | 0.34 | | ^3B1g | 2 | 0.9323054 | 25.36932 | 204617.388 | 5.42 | | ^3B1g | 3 | 1.0546482 | 28.69844 | 231468.533 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5582079 | 15.18961 | 122512.480 | 95.03 | | ^1B1u | 2 | 0.9647125 | 26.25116 | 211729.928 | 27.12 | | ^1B1u | 3 | 0.9840935 | 26.77855 | 215983.558 | 19.59 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2425627 | 6.60047 | 53236.362 | 99.46 | | ^3B1u | 2 | 0.5257890 | 14.30745 | 115397.348 | 0.48 | | ^3B1u | 3 | 0.5278487 | 14.36350 | 115849.409 | 0.68 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2747985 | 7.47765 | 60311.306 | 87.74 | | ^1B2g | 2 | 0.8126966 | 22.11460 | 178366.282 | 11.44 | | ^1B2g | 3 | 0.8684542 | 23.63184 | 190603.656 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2493752 | 6.78585 | 54731.540 | 97.68 | | ^3B2g | 2 | 0.7392672 | 20.11649 | 162250.405 | 23.23 | | ^3B2g | 3 | 0.8442563 | 22.97338 | 185292.836 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2747985 | 7.47765 | 60311.306 | 87.74 | | ^1B3g | 2 | 0.8126966 | 22.11460 | 178366.282 | 11.44 | | ^1B3g | 3 | 0.8684542 | 23.63184 | 190603.656 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2493752 | 6.78585 | 54731.540 | 97.68 | | ^3B3g | 2 | 0.7392672 | 20.11649 | 162250.405 | 23.23 | | ^3B3g | 3 | 0.8442563 | 22.97338 | 185292.836 | 98.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5230851 | 14.23387 | 114803.908 | 0.12 | | ^1Au | 2 | 0.9647128 | 26.25117 | 211729.979 | 27.12 | | ^1Au | 3 | 0.9874872 | 26.87089 | 216728.388 | 95.55 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5257886 | 14.30743 | 115397.247 | 0.48 | | ^3Au | 2 | 0.8831958 | 24.03298 | 193839.066 | 8.54 | | ^3Au | 3 | 0.9617531 | 26.17063 | 211080.404 | 98.58 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7865205599 2 ^1Ag -198.4073758106 3 ^1Ag -198.2389312998 1 ^3Ag -198.4024861352 2 ^3Ag -198.2836864723 3 ^3Ag -198.2270732756 1 ^1B3u -199.1168643138 2 ^1B3u -198.3646430481 3 ^1B3u -198.3352444481 1 ^3B3u -199.1620553967 2 ^3B3u -198.4191338902 3 ^3B3u -198.3717986697 1 ^1B2u -199.1168643138 2 ^1B2u -198.3646430481 3 ^1B2u -198.3352444481 1 ^3B2u -199.1620553967 2 ^3B2u -198.4191338902 3 ^3B2u -198.3717986697 1 ^1B1g -198.7930020080 2 ^1B1g -198.2726473451 3 ^1B1g -198.1896379399 1 ^3B1g -198.8045881543 2 ^3B1g -198.3494183231 3 ^3B1g -198.2270755032 1 ^1B1u -198.7235158101 2 ^1B1u -198.3170112047 3 ^1B1u -198.2976302410 1 ^3B1u -199.0391610319 2 ^3B1u -198.7559347374 3 ^3B1u -198.7538749993 1 ^1B2g -199.0069252149 2 ^1B2g -198.4690271617 3 ^1B2g -198.4132695841 1 ^3B2g -199.0323485018 2 ^3B2g -198.5424565009 3 ^3B2g -198.4374674583 1 ^1B3g -199.0069252149 2 ^1B3g -198.4690271617 3 ^1B3g -198.4132695841 1 ^3B3g -199.0323485018 2 ^3B3g -198.5424565009 3 ^3B3g -198.4374674583 1 ^1Au -198.7586386506 2 ^1Au -198.3170109709 3 ^1Au -198.2942365437 1 ^3Au -198.7559351982 2 ^3Au -198.3985279710 3 ^3Au -198.3199706552 Total SCF energy: -198.7504609093 Total RSTAR energy: -199.2817237485 Total CC3 energy: -199.3007683722 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3481489 | 9.47361 | 76409.845 | 0.11 | | ^1Ag | 2 | 0.3591021 | 9.77166 | 78813.791 | 0.28 | | ^1Ag | 3 | 0.7617439 | 20.72810 | 167183.451 | 26.18 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8756401 | 23.82738 | 192180.776 | 97.50 | | ^3Ag | 2 | 0.9966880 | 27.12126 | 218747.735 | 98.50 | | ^3Ag | 3 | 1.0521678 | 28.63094 | 230924.137 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1618678 | 4.40465 | 35525.867 | 90.90 | | ^1B3u | 2 | 0.7755245 | 21.10309 | 170207.948 | 6.12 | | ^1B3u | 3 | 0.9411400 | 25.60972 | 206556.353 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1194114 | 3.24935 | 26207.773 | 98.04 | | ^3B3u | 2 | 0.7190035 | 19.56508 | 157803.021 | 12.69 | | ^3B3u | 3 | 0.9062645 | 24.66071 | 198902.057 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1618678 | 4.40465 | 35525.867 | 90.90 | | ^1B2u | 2 | 0.7755245 | 21.10309 | 170207.948 | 6.12 | | ^1B2u | 3 | 0.9411400 | 25.60972 | 206556.353 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1194114 | 3.24935 | 26207.773 | 98.04 | | ^3B2u | 2 | 0.7190035 | 19.56508 | 157803.021 | 12.69 | | ^3B2u | 3 | 0.9062645 | 24.66071 | 198902.057 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3481482 | 9.47359 | 76409.700 | 0.05 | | ^1B1g | 2 | 0.7756723 | 21.10712 | 170240.382 | 0.24 | | ^1B1g | 3 | 1.0841719 | 29.50182 | 237948.217 | 15.29 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3315508 | 9.02196 | 72766.999 | 0.21 | | ^3B1g | 2 | 0.7037796 | 19.15082 | 154461.762 | 0.67 | | ^3B1g | 3 | 1.0521678 | 28.63094 | 230924.132 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5448530 | 14.82620 | 119581.401 | 93.59 | | ^1B1u | 2 | 0.7267759 | 19.77658 | 159508.877 | 0.25 | | ^1B1u | 3 | 0.7832407 | 21.31306 | 171901.461 | 5.00 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2476364 | 6.73853 | 54349.908 | 99.40 | | ^3B1u | 2 | 0.3936193 | 10.71093 | 86389.458 | 0.28 | | ^3B1u | 3 | 0.3960440 | 10.77691 | 86921.621 | 0.68 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2619977 | 7.12932 | 57501.854 | 80.84 | | ^1B2g | 2 | 0.6792120 | 18.48230 | 149069.791 | 15.42 | | ^1B2g | 3 | 0.8666619 | 23.58307 | 190210.304 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2431439 | 6.61628 | 53363.924 | 96.25 | | ^3B2g | 2 | 0.5996319 | 16.31681 | 131603.991 | 29.14 | | ^3B2g | 3 | 0.8428030 | 22.93384 | 184973.880 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2619977 | 7.12932 | 57501.854 | 80.84 | | ^1B3g | 2 | 0.6792120 | 18.48230 | 149069.791 | 15.42 | | ^1B3g | 3 | 0.8666619 | 23.58307 | 190210.304 | 92.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2431439 | 6.61628 | 53363.924 | 96.25 | | ^3B3g | 2 | 0.5996319 | 16.31681 | 131603.991 | 29.14 | | ^3B3g | 3 | 0.8428030 | 22.93384 | 184973.880 | 97.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3906888 | 10.63118 | 85746.284 | 0.07 | | ^1Au | 2 | 0.7267801 | 19.77669 | 159509.798 | 0.25 | | ^1Au | 3 | 0.9858866 | 26.82734 | 216377.093 | 93.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3936188 | 10.71091 | 86389.336 | 0.28 | | ^3Au | 2 | 0.6420037 | 17.46981 | 140903.518 | 0.62 | | ^3Au | 3 | 0.9605642 | 26.13828 | 210819.466 | 97.97 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9526194973 2 ^1Ag -198.9416663156 3 ^1Ag -198.5390245132 1 ^3Ag -198.4251283199 2 ^3Ag -198.3040803443 3 ^3Ag -198.2486005763 1 ^1B3u -199.1389006091 2 ^1B3u -198.5252438915 3 ^1B3u -198.3596283684 1 ^3B3u -199.1813569721 2 ^3B3u -198.5817648982 3 ^3B3u -198.3945039115 1 ^1B2u -199.1389006091 2 ^1B2u -198.5252438915 3 ^1B2u -198.3596283684 1 ^3B2u -199.1813569721 2 ^3B2u -198.5817648982 3 ^3B2u -198.3945039115 1 ^1B1g -198.9526201588 2 ^1B1g -198.5250961110 3 ^1B1g -198.2165965118 1 ^3B1g -198.9692175255 2 ^3B1g -198.5969887952 3 ^3B1g -198.2486006005 1 ^1B1u -198.7559154125 2 ^1B1u -198.5739924460 3 ^1B1u -198.5175276797 1 ^3B1u -199.0531319679 2 ^3B1u -198.9071490353 3 ^3B1u -198.9047243236 1 ^1B2g -199.0387706468 2 ^1B2g -198.6215564215 3 ^1B2g -198.4341064492 1 ^3B2g -199.0576244409 2 ^3B2g -198.7011364631 3 ^3B2g -198.4579653541 1 ^1B3g -199.0387706468 2 ^1B3g -198.6215564215 3 ^1B3g -198.4341064492 1 ^3B3g -199.0576244409 2 ^3B3g -198.7011364631 3 ^3B3g -198.4579653541 1 ^1Au -198.9100795507 2 ^1Au -198.5739882510 3 ^1Au -198.3148817859 1 ^3Au -198.9071495914 2 ^3Au -198.6587647019 3 ^3Au -198.3402041991 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9632.376 2384.969 Date and time (Linux) : Wed Oct 9 12:38:46 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 40 minutes 33 seconds Total wall time used in DALTON: 39 minutes 45 seconds Date and time (Linux) : Wed Oct 9 12:38:46 2019 Host name : nazare020.cluster