************************************************************************ *************** 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 12:13:34 2019 Host name : nazare070.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 3.500 ******************************************************************* *********** 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 1.75000000 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 1.7500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000 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: 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 32.585580 0.000000 1.000000 0.000000 IC 32.585580 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 15509.28 MHz ( 0.517334 cm-1) @ Nuclear repulsion energy : 23.142857142857 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 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.09 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 -26.383723 -1.642927 -0.793667 Huckel EHT eigenvalues for symmetry : 2 -0.761246 Huckel EHT eigenvalues for symmetry : 3 -0.761246 Huckel EHT eigenvalues for symmetry : 5 -26.382471 -1.526705 -0.640908 Huckel EHT eigenvalues for symmetry : 6 -0.698754 Huckel EHT eigenvalues for symmetry : 7 -0.698754 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 12:13:34 2019 Host name : nazare070.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 -198.596453815 1.19D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002179 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.643712377 2.24D-01 -4.73D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002810 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.645989832 4.44D-02 -2.28D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002706 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.646165520 1.12D-02 -1.76D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002629 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.646174198 1.16D-03 -8.68D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002626 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.646174282 2.51D-04 -8.33D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002620 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.646174284 6.85D-05 -2.42D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002623 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.646174284 6.74D-06 -2.57D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002622 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.646174284 5.96D-07 -3.92D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.646174284226 5.96D-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 -26.45198509 -1.64839224 -0.61898981 0.66859388 0.99886964 1.89195526 2.18676502 3.20217993 3.82874894 7.19387992 7.28915561 8.47050765 8.74185236 8.94890675 12.96615527 22.08097751 2 B3u -0.76179188 0.78202639 2.04791116 3.82845899 7.24548931 7.33053331 8.62641131 8.83327988 3 B2u -0.76179188 0.78202639 2.04791116 3.82845899 7.24548931 7.33053331 8.62641131 8.83327988 4 B1g 2.18676502 7.28915561 8.74185236 5 B1u -26.45187809 -1.57056080 -0.12034455 0.75635452 1.16940610 2.23135748 2.95040801 3.36104545 4.16703885 7.29660353 7.31021362 8.77305697 9.04583346 9.63083345 13.79955871 22.14561800 6 B2g -0.71778858 0.92967784 2.40355518 3.92294272 7.29844723 7.33090790 8.87624273 8.97436172 7 B3g -0.71778858 0.92967784 2.40355518 3.92294272 7.29844723 7.33090790 8.87624273 8.97436172 8 Au 2.23135748 7.29660353 8.77305697 E(LUMO) : -0.12034455 au (symmetry 5) - E(HOMO) : -0.61898981 au (symmetry 1) ------------------------------------------ gap : 0.49864525 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.135 0.027 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.646174284226 @ Nuclear repulsion: 23.142857142857 @ Electronic energy: -221.789031427083 @ Final gradient norm: 0.000000595590 Date and time (Linux) : Wed Oct 9 12:13:34 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7038 -0.0036 0.0072 0.0432 -0.0200 0.1319 -0.0000 2 F :s -0.0119 0.6833 0.1080 -0.2034 0.0089 0.5912 -0.0000 3 F :s 0.0038 0.0046 0.0006 -0.5090 0.0694 -0.1923 -0.0000 4 F :s 0.0013 -0.0072 -0.0092 2.0804 -0.0877 0.1151 0.0000 5 F :pz -0.0010 -0.0190 0.6094 0.0058 -0.2489 -0.4458 0.0000 6 F :pz 0.0004 -0.0107 0.0205 -0.0971 -1.0292 0.6078 -0.0000 7 F :pz 0.0003 -0.0008 0.0445 0.1847 0.9402 0.0688 -0.0000 8 F :dxx 0.0009 0.0009 -0.0002 -0.0526 0.0109 -0.0328 0.0036 9 F :dyy 0.0009 0.0009 -0.0002 -0.0526 0.0109 -0.0328 -0.0036 10 F :dzz 0.0008 0.0006 -0.0013 -0.0497 0.0023 -0.0196 -0.0000 11 F :dxx 0.0016 0.0007 0.0049 -0.3556 0.0198 0.0480 -0.3544 12 F :dyy 0.0016 0.0007 0.0049 -0.3556 0.0198 0.0480 0.3544 13 F :dzz 0.0015 0.0039 -0.0113 -0.3757 0.1005 -0.5099 -0.0000 14 F :fxxz 0.0000 0.0011 -0.0028 0.0049 0.0768 -0.0552 0.0012 15 F :fyyz 0.0000 0.0011 -0.0028 0.0049 0.0768 -0.0552 -0.0012 16 F :fzzz 0.0000 0.0005 0.0003 0.0076 0.0699 -0.0443 0.0000 Orbital 8 9 10 11 12 13 1 F :s 0.6780 -0.0158 -0.1163 -0.0000 0.0834 -0.0000 2 F :s 3.0552 -0.1160 -0.3356 -0.0000 0.2200 -0.0000 3 F :s -0.9900 0.0136 0.1181 0.0000 -0.0968 0.0000 4 F :s 0.6959 -0.0779 0.1679 -0.0000 -0.1206 -0.0000 5 F :pz -0.1035 -2.4882 -0.2339 0.0000 0.1842 0.0000 6 F :pz 0.2900 4.2809 -0.0672 -0.0000 1.5617 0.0000 7 F :pz -0.0293 0.1120 0.0711 0.0000 -0.2791 -0.0000 8 F :dxx -0.1470 -0.0060 0.0419 -0.0008 -0.1996 -0.4093 9 F :dyy -0.1470 -0.0060 0.0419 0.0008 -0.1996 0.4093 10 F :dzz -0.1319 0.0197 -0.0038 -0.0000 0.3504 0.0000 11 F :dxx -0.8259 -0.0132 0.0056 -0.0014 0.0738 0.2026 12 F :dyy -0.8259 -0.0132 0.0056 0.0014 0.0738 -0.2026 13 F :dzz -0.7129 0.0925 -0.0019 0.0000 -0.1542 -0.0000 14 F :fxxz -0.0294 -0.3253 0.3180 -0.3535 -0.2368 0.0010 15 F :fyyz -0.0294 -0.3253 0.3180 0.3535 -0.2368 -0.0010 16 F :fzzz -0.0167 -0.3008 -0.1268 0.0000 -0.3191 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7043 -0.2567 0.0060 -2.4581 -0.0017 0.0000 -0.0082 2 F :px -0.0098 -0.8229 -0.1061 4.0756 -0.0305 0.0000 0.1864 3 F :px -0.0076 0.9247 0.1028 0.2155 0.0175 0.0000 -0.0468 4 F :dxz -0.0009 -0.0005 -0.0146 0.0036 -0.0305 -0.0000 0.8128 5 F :dxz -0.0036 -0.0189 0.6993 -0.0199 -0.0024 0.0000 -0.3835 6 F :fxxx 0.0002 0.0588 0.0094 -0.2952 0.1163 -0.1443 -0.0225 7 F :fxyy 0.0002 0.0588 0.0094 -0.2952 0.1163 0.4330 -0.0225 8 F :fxzz 0.0024 0.0580 0.0020 -0.2913 -0.4418 0.0000 -0.0473 Orbital 8 1 F :px 0.0298 2 F :px 3.2699 3 F :px -0.4285 4 F :dxz -0.0366 5 F :dxz 0.0107 6 F :fxxx -0.5453 7 F :fxyy -0.5453 8 F :fxzz -0.5487 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7043 -0.2567 0.0060 -2.4581 -0.0017 0.0000 -0.0082 2 F :py -0.0098 -0.8229 -0.1061 4.0756 -0.0305 -0.0000 0.1864 3 F :py -0.0076 0.9247 0.1028 0.2155 0.0175 0.0000 -0.0468 4 F :dyz -0.0009 -0.0005 -0.0146 0.0036 -0.0305 0.0000 0.8128 5 F :dyz -0.0036 -0.0189 0.6993 -0.0199 -0.0024 -0.0000 -0.3835 6 F :fxxy 0.0002 0.0588 0.0094 -0.2952 0.1163 0.4330 -0.0225 7 F :fyyy 0.0002 0.0588 0.0094 -0.2952 0.1163 -0.1443 -0.0225 8 F :fyzz 0.0024 0.0580 0.0020 -0.2913 -0.4418 0.0000 -0.0473 Orbital 8 1 F :py 0.0298 2 F :py 3.2699 3 F :py -0.4285 4 F :dyz -0.0366 5 F :dyz 0.0107 6 F :fxxy -0.5453 7 F :fyyy -0.5453 8 F :fyzz -0.5487 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0072 0.0016 0.8186 2 F :dxy 0.7088 0.0028 -0.4053 3 F :fxyz -0.0025 0.7070 -0.0021 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7036 -0.0011 0.0006 0.0264 -0.0490 0.0000 -0.1052 2 F :s -0.0125 0.7159 -0.1024 -0.1612 -0.3528 0.0000 -0.4931 3 F :s 0.0041 0.0041 -0.0081 -0.3719 -0.4989 -0.0000 -0.1533 4 F :s 0.0008 -0.0042 -0.0177 1.5194 2.8754 -0.0000 1.4660 5 F :pz -0.0008 0.0395 0.7108 -0.1754 0.0623 -0.0000 -0.3072 6 F :pz 0.0000 0.0007 -0.0397 -0.6178 0.7935 0.0000 0.8398 7 F :pz 0.0005 -0.0051 0.1379 0.7284 -1.4908 0.0000 -0.8136 8 F :dxx 0.0010 0.0009 -0.0013 -0.0381 -0.0367 -0.0023 -0.0099 9 F :dyy 0.0010 0.0009 -0.0013 -0.0381 -0.0367 0.0023 -0.0099 10 F :dzz 0.0008 0.0000 -0.0006 -0.0360 -0.0494 -0.0000 0.0081 11 F :dxx 0.0018 0.0017 -0.0063 -0.2598 -0.3696 0.3556 -0.3480 12 F :dyy 0.0018 0.0017 -0.0063 -0.2598 -0.3696 -0.3556 -0.3480 13 F :dzz 0.0016 -0.0006 -0.0008 -0.2738 -0.4013 0.0000 0.3627 14 F :fxxz 0.0001 -0.0002 0.0032 0.0431 -0.0469 0.0002 -0.0685 15 F :fyyz 0.0001 -0.0002 0.0032 0.0431 -0.0469 -0.0002 -0.0685 16 F :fzzz 0.0001 -0.0000 0.0044 0.0429 -0.0521 -0.0000 -0.0536 Orbital 8 9 10 11 12 1 F :s 0.6057 0.0690 -0.0000 0.1069 -0.0000 2 F :s 2.8016 0.4560 -0.0000 0.3302 -0.0000 3 F :s -1.0357 -0.2496 0.0000 -0.1493 0.0000 4 F :s 1.4875 0.9604 0.0000 0.0681 0.0000 5 F :pz 0.5470 -2.4512 -0.0000 0.0878 0.0000 6 F :pz -0.8273 3.9251 0.0000 0.3910 -0.0000 7 F :pz -0.3976 -0.1113 -0.0000 -0.1703 0.0000 8 F :dxx -0.1394 -0.0175 0.0049 -0.0597 0.4100 9 F :dyy -0.1394 -0.0175 -0.0049 -0.0597 -0.4100 10 F :dzz -0.1345 -0.0324 0.0000 0.0364 0.0000 11 F :dxx -0.8952 -0.2609 -0.0017 -0.0470 -0.2062 12 F :dyy -0.8952 -0.2609 0.0017 -0.0470 0.2062 13 F :dzz -0.7578 -0.2540 -0.0000 -0.0482 -0.0000 14 F :fxxz 0.0674 -0.2516 -0.3536 0.1926 0.0046 15 F :fyyz 0.0674 -0.2516 0.3536 0.1926 -0.0046 16 F :fzzz 0.0638 -0.2764 -0.0000 -0.2528 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7314 -0.1966 0.0860 -2.4921 0.0251 -0.0000 -0.0450 2 F :px -0.0081 -0.9205 0.0037 4.1450 -0.1296 0.0000 -0.8480 3 F :px -0.0062 1.1339 -0.1841 0.0749 0.0374 -0.0000 0.0899 4 F :dxz -0.0004 0.0015 0.0035 0.0047 -0.0500 0.0000 -0.7895 5 F :dxz 0.0009 0.0326 0.7265 0.0557 0.0054 -0.0000 0.4231 6 F :fxxx 0.0002 0.0643 -0.0008 -0.2943 -0.0968 -0.1443 0.1585 7 F :fxyy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 0.4330 0.1585 8 F :fxzz 0.0018 0.0634 0.0063 -0.2926 0.4615 -0.0000 0.1185 Orbital 8 1 F :px -0.0687 2 F :px 3.3653 3 F :px -0.5063 4 F :dxz -0.2410 5 F :dxz 0.1473 6 F :fxxx -0.5415 7 F :fxyy -0.5415 8 F :fxzz -0.5444 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7314 -0.1966 0.0860 -2.4921 0.0251 0.0000 -0.0450 2 F :py -0.0081 -0.9205 0.0037 4.1450 -0.1296 -0.0000 -0.8480 3 F :py -0.0062 1.1339 -0.1841 0.0749 0.0374 0.0000 0.0899 4 F :dyz -0.0004 0.0015 0.0035 0.0047 -0.0500 0.0000 -0.7895 5 F :dyz 0.0009 0.0326 0.7265 0.0557 0.0054 -0.0000 0.4231 6 F :fxxy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 0.4330 0.1585 7 F :fyyy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 -0.1443 0.1585 8 F :fyzz 0.0018 0.0634 0.0063 -0.2926 0.4615 0.0000 0.1185 Orbital 8 1 F :py -0.0687 2 F :py 3.3653 3 F :py -0.5063 4 F :dyz -0.2410 5 F :dyz 0.1473 6 F :fxxy -0.5415 7 F :fyyy -0.5415 8 F :fyzz -0.5444 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0046 -0.0098 -0.8199 2 F :dxy 0.7113 0.0035 0.4124 3 F :fxyz 0.0003 0.7071 -0.0092 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 12:13:34 2019 Host name : nazare070.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 -26.4520 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4519 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 : -199.2256760434810872 Iter. 1: Coupled cluster CC2 energy : -199.2256592364521737 Iter. 2: Coupled cluster CC2 energy : -199.2393755629476004 Iter. 3: Coupled cluster CC2 energy : -199.2441399335030212 Iter. 4: Coupled cluster CC2 energy : -199.2441319903406338 Iter. 5: Coupled cluster CC2 energy : -199.2441271208543867 Iter. 6: Coupled cluster CC2 energy : -199.2441359307158280 Iter. 7: Coupled cluster CC2 energy : -199.2441382572142459 Iter. 8: Coupled cluster CC2 energy : -199.2441379600055598 Iter. 9: Coupled cluster CC2 energy : -199.2441379461013753 Iter. 10: Coupled cluster CC2 energy : -199.2441379631830500 Iter. 11: Coupled cluster CC2 energy : -199.2441379567062256 CC2 energy converged to within 0.10D-07 is -199.244137956706 Final 2-norm of the CC vector function: 1.86867821D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6461742842 Total MP2 energy: -199.2256760435 Total CC2 energy: -199.2441379567 +--------------------------------------------+ ! 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.*** 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 0.8346637371 22.7123556354 2 0.9612440866 26.1567821600 3 1.0083153394 27.4376561053 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.409474219641822 @@ 1 2 -198.282893870108239 @@ 1 3 -198.235822617303540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.7455 % Double Excitation Contribution : 40.2545 % ||T1||/||T2|| : 1.2183 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 | | -0.257080 | | 5 5 | 1 1 | 41 | | -0.700258 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.209264 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.571870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.154590 Printed all double excitations greater than 0.126893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5394 % Double Excitation Contribution : 20.4606 % ||T1||/||T2|| : 1.9717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.515210 | | 1 1 | 2 2 | 15 | | -0.295572 | | 5 5 | 1 1 | 41 | | 0.628747 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.232407 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.341310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.178370 Printed all double excitations greater than 0.090467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4706 % Double Excitation Contribution : 13.5294 % ||T1||/||T2|| : 2.5281 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 | | 0.337195 | | 2 2 | 1 1 | 27 | | -0.532631 | | 3 3 | 1 1 | 34 | | -0.532631 | | 6 6 | 1 1 | 55 | | 0.298195 | | 7 7 | 1 1 | 62 | | 0.298195 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.121467 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.121467 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.185885 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.185885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.185979 Printed all double excitations greater than 0.073565 -------------------------- 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. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8223198697 22.3764619191 2 0.9404941517 25.5921477096 3 0.9708448325 26.4180317459 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.421818086961053 @@ 1 2 -198.303643804990088 @@ 1 3 -198.273293124188399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0680 % Double Excitation Contribution (+/-): 0.2809 % / 1.6511 % ||T1||/||T2|| : 7.1246 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 | | 0.971704 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.084027 | | 1 5 5 1 | 2 1 1 2 | 44 15 | (-) 6980 | -0.029575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198059 Printed all double excitations greater than 0.027799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0218 % Double Excitation Contribution (+/-): 1.2980 % / 1.6802 % ||T1||/||T2|| : 5.7076 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 | | 0.673541 | | 3 3 | 1 1 | 34 | | 0.673555 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.068239 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.068241 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.078377 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.078379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7029 % Double Excitation Contribution (+/-): 1.8215 % / 2.4756 % ||T1||/||T2|| : 4.7193 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 | | -0.691135 | | 3 3 | 1 1 | 34 | | 0.691120 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.081925 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.081925 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.089523 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.089524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041459 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0640170749 1.7419932211 2 0.8711725180 23.7058100997 3 0.9390599624 25.5531214326 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.180120881808080 @@ 2 2 -198.372965438733360 @@ 2 3 -198.305077994324762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0400 % Double Excitation Contribution : 8.9600 % ||T1||/||T2|| : 3.1876 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 | | 0.950650 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.252565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190830 Printed all double excitations greater than 0.059866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6625 % Double Excitation Contribution : 14.3375 % ||T1||/||T2|| : 2.4443 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 | | -0.843866 | | 5 6 | 2 1 | 39 | | 0.367019 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.116465 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.164315 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.266376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.185108 Printed all double excitations greater than 0.075730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0284 % Double Excitation Contribution : 6.9716 % ||T1||/||T2|| : 3.6529 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 | | 0.418477 | | 5 6 | 2 1 | 39 | | 0.863945 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.173216 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.087310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.192903 Printed all double excitations greater than 0.052807 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0330534081 0.8994289875 2 0.8542294393 23.2447654773 3 0.9101577683 24.7666527250 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.211084548599018 @@ 2 2 -198.389908517368838 @@ 2 3 -198.333980188401426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8417 % Double Excitation Contribution (+/-): 0.3436 % / 1.8147 % ||T1||/||T2|| : 6.7330 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 | | 0.983969 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.106947 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8356 % Double Excitation Contribution (+/-): 1.9848 % / 3.1795 % ||T1||/||T2|| : 4.2853 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 | | 0.956316 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.117275 | | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.072026 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.051813 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.052562 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.128500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194767 Printed all double excitations greater than 0.045451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2984 % Double Excitation Contribution (+/-): 1.4671 % / 2.2345 % ||T1||/||T2|| : 5.1005 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 | | 0.963277 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.099716 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.106865 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.039190 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.038483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038479 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0640170749 1.7419932211 2 0.8711725180 23.7058100997 3 0.9390599624 25.5531214326 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.180120881808080 @@ 3 2 -198.372965438733360 @@ 3 3 -198.305077994324762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0400 % Double Excitation Contribution : 8.9600 % ||T1||/||T2|| : 3.1876 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 | | 0.950650 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.252565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190830 Printed all double excitations greater than 0.059866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6625 % Double Excitation Contribution : 14.3375 % ||T1||/||T2|| : 2.4443 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 | | -0.843866 | | 5 7 | 2 1 | 42 | | 0.367019 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.164315 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.116465 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.266376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.185108 Printed all double excitations greater than 0.075730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0284 % Double Excitation Contribution : 6.9716 % ||T1||/||T2|| : 3.6529 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 | | 0.418477 | | 5 7 | 2 1 | 42 | | 0.863945 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.173216 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.087310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.192903 Printed all double excitations greater than 0.052807 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0330534081 0.8994289875 2 0.8542294393 23.2447654773 3 0.9101577683 24.7666527250 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.211084548599018 @@ 3 2 -198.389908517368838 @@ 3 3 -198.333980188401426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8417 % Double Excitation Contribution (+/-): 0.3436 % / 1.8147 % ||T1||/||T2|| : 6.7330 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 | | 0.983969 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.106947 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197830 Printed all double excitations greater than 0.029382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8356 % Double Excitation Contribution (+/-): 1.9848 % / 3.1795 % ||T1||/||T2|| : 4.2853 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 | | 0.956316 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.117275 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.051813 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.052562 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.072026 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.128500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194767 Printed all double excitations greater than 0.045451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2984 % Double Excitation Contribution (+/-): 1.4671 % / 2.2345 % ||T1||/||T2|| : 5.1005 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 | | 0.963277 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.099716 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.106865 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.038483 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.039190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038479 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9864412654 26.8424322736 2 0.9875219174 26.8718383089 3 1.1103189788 30.2133163290 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.257696691297269 @@ 4 2 -198.256616039353190 @@ 4 3 -198.133818977858624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7827 % Double Excitation Contribution : 11.2173 % ||T1||/||T2|| : 2.8133 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 | | -0.659725 | | 3 2 | 1 1 | 7 | | 0.659386 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.089503 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.089553 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.185752 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.185849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.188449 Printed all double excitations greater than 0.066985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2644 % Double Excitation Contribution : 11.7356 % ||T1||/||T2|| : 2.7425 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 | | 0.654457 | | 3 2 | 1 1 | 7 | | 0.654827 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.093322 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.093271 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.187350 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.187248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.187898 Printed all double excitations greater than 0.068515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0021 % Double Excitation Contribution : 6.9979 % ||T1||/||T2|| : 3.6455 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 | | -0.662586 | | 7 6 | 1 1 | 24 | | 0.662578 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.144267 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.144270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192875 Printed all double excitations greater than 0.052907 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9708443174 26.4180177299 2 0.9863831339 26.8408504340 3 1.0880308462 29.6068253878 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.273293639267536 @@ 4 2 -198.257754822835238 @@ 4 3 -198.156107110523124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7029 % Double Excitation Contribution (+/-): 1.8215 % / 2.4756 % ||T1||/||T2|| : 4.7193 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 | | 0.691130 | | 3 2 | 1 1 | 7 | | 0.691125 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.081925 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.081925 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.089523 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.089524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7368 % Double Excitation Contribution (+/-): 2.2315 % / 3.0317 % ||T1||/||T2|| : 4.2426 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 | | -0.681260 | | 3 2 | 1 1 | 7 | | 0.681234 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.088159 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.088161 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.046293 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.046293 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.095985 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.095987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194666 Printed all double excitations greater than 0.045883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2168 % Double Excitation Contribution (+/-): 1.6062 % / 2.1770 % ||T1||/||T2|| : 5.0431 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 | | -0.689543 | | 7 6 | 1 1 | 24 | | -0.689464 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.072600 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.078982 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.072610 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.078993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038901 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4515920684 12.2884452799 2 0.9430706733 25.6622584271 3 0.9551321233 25.9904671783 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.792545888287606 @@ 5 2 -198.301067283449044 @@ 5 3 -198.289005833410897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4960 % Double Excitation Contribution : 3.5040 % ||T1||/||T2|| : 5.2477 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 | | 0.936865 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.067551 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.052471 | | 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.061932 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.052086 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.052086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.196465 Printed all double excitations greater than 0.037438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5124 % Double Excitation Contribution : 16.4876 % ||T1||/||T2|| : 2.2506 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 | | 0.861956 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.335216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.182770 Printed all double excitations greater than 0.081210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0301 % Double Excitation Contribution : 9.9699 % ||T1||/||T2|| : 3.0050 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 | | -0.668356 | | 3 7 | 1 1 | 63 | | 0.668356 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.169730 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.169730 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.083081 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.083081 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.068275 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.068275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063150 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0508537618 1.3838012509 2 0.8892768612 24.1984543402 3 0.9129125320 24.8416136585 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.193284194903498 @@ 5 2 -198.354861095468749 @@ 5 3 -198.331225424702211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5362 % Double Excitation Contribution (+/-): 0.1092 % / 0.3547 % ||T1||/||T2|| : 14.6490 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 | | 0.990924 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.025825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9103 % Double Excitation Contribution (+/-): 0.3888 % / 1.7010 % ||T1||/||T2|| : 6.8450 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 | | 0.252376 | | 3 7 | 1 1 | 63 | | 0.252376 | | 5 1 | 1 1 | 1 | | 0.906217 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.028976 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.028976 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.081254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1129 % Double Excitation Contribution (+/-): 1.1847 % / 1.7024 % ||T1||/||T2|| : 5.7998 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 | | 0.629811 | | 3 7 | 1 1 | 63 | | 0.629811 | | 5 1 | 1 1 | 1 | | -0.374130 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.069378 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.069378 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.035467 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.062059 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.062059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197092 Printed all double excitations greater than 0.033983 ******************************************************************************* -------------------------- 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.848 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1017172723 2.7678677772 2 0.8401456328 22.8615256077 3 0.9644151376 26.2430708466 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.142420684411491 @@ 6 2 -198.403992323861132 @@ 6 3 -198.279722819126192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6835 % Double Excitation Contribution : 10.3165 % ||T1||/||T2|| : 2.9484 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 | | 0.943725 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.275642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.189403 Printed all double excitations greater than 0.064239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3864 % Double Excitation Contribution : 11.6136 % ||T1||/||T2|| : 2.7587 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 | | 0.921420 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.239561 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.116897 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.119612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.188028 Printed all double excitations greater than 0.068157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9799 % Double Excitation Contribution : 10.0201 % ||T1||/||T2|| : 2.9967 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 | | 0.202475 | | 5 2 | 2 1 | 16 | | 0.918274 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | -0.097701 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.231493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.189715 Printed all double excitations greater than 0.063309 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0787205782 2.1420958993 2 0.8225326463 22.3822518633 3 0.9454592175 25.7272540221 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.165417378480072 @@ 6 2 -198.421605310422109 @@ 6 3 -198.298678739210885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6338 % Double Excitation Contribution (+/-): 0.3246 % / 2.0416 % ||T1||/||T2|| : 6.4235 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 | | 0.983225 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.116258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5468 % Double Excitation Contribution (+/-): 1.6773 % / 2.7759 % ||T1||/||T2|| : 4.6320 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 | | 0.965665 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.116055 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.070686 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | -0.045287 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.045830 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.106733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6053 % Double Excitation Contribution (+/-): 1.7488 % / 2.6459 % ||T1||/||T2|| : 4.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 16 | | 0.968906 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.046347 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.110620 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.119347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195556 Printed all double excitations greater than 0.041927 ******************************************************************************* -------------------------- 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.851 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1017172723 2.7678677772 2 0.8401456328 22.8615256077 3 0.9644151376 26.2430708466 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.142420684411491 @@ 7 2 -198.403992323861132 @@ 7 3 -198.279722819126192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6835 % Double Excitation Contribution : 10.3165 % ||T1||/||T2|| : 2.9484 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 | | 0.943725 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.275642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.189403 Printed all double excitations greater than 0.064239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3864 % Double Excitation Contribution : 11.6136 % ||T1||/||T2|| : 2.7587 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 | | 0.921420 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.239561 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.116897 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.119612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.188028 Printed all double excitations greater than 0.068157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9799 % Double Excitation Contribution : 10.0201 % ||T1||/||T2|| : 2.9967 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 | | 0.202475 | | 5 3 | 2 1 | 19 | | 0.918274 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | -0.097701 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.231493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.189715 Printed all double excitations greater than 0.063309 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0787205782 2.1420958993 2 0.8225326463 22.3822518633 3 0.9454592175 25.7272540221 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.165417378480072 @@ 7 2 -198.421605310422109 @@ 7 3 -198.298678739210885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6338 % Double Excitation Contribution (+/-): 0.3246 % / 2.0416 % ||T1||/||T2|| : 6.4235 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 | | 0.983225 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.116258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5468 % Double Excitation Contribution (+/-): 1.6773 % / 2.7759 % ||T1||/||T2|| : 4.6320 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 | | 0.965665 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.116055 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.070686 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | -0.045287 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.045830 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.106733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6053 % Double Excitation Contribution (+/-): 1.7488 % / 2.6459 % ||T1||/||T2|| : 4.6642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 19 | | 0.968906 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.046347 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.110620 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.119347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195556 Printed all double excitations greater than 0.041927 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 24 3 1.14233042D+00 2.49054539D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.95410233 2 0.95515403 3 1.14233042 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.490545D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9541592781 25.9639947127 2 0.9551319625 25.9904628019 3 1.1422603696 31.0824857846 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.289978678648566 @@ 8 2 -198.289005994238522 @@ 8 3 -198.101877587121493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2590 % Double Excitation Contribution : 9.7410 % ||T1||/||T2|| : 3.0440 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 | | -0.669814 | | 3 6 | 1 1 | 24 | | 0.669740 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.168853 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.168873 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.081452 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.081460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190009 Printed all double excitations greater than 0.062421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0300 % Double Excitation Contribution : 9.9700 % ||T1||/||T2|| : 3.0050 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 | | 0.668265 | | 3 6 | 1 1 | 24 | | 0.668446 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.169752 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.169710 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.083095 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.083069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2199 % Double Excitation Contribution : 8.7801 % ||T1||/||T2|| : 3.2233 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 | | -0.664411 | | 7 2 | 1 1 | 7 | | 0.664257 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.161909 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.161951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191018 Printed all double excitations greater than 0.059263 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9378117845 25.5191567837 2 0.9546554813 25.9774970901 3 1.1217477642 30.5243093997 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.306326172242905 @@ 8 2 -198.289482475396795 @@ 8 3 -198.122390192457004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1641 % Double Excitation Contribution (+/-): 1.6151 % / 2.2207 % ||T1||/||T2|| : 5.0070 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 | | 0.692580 | | 3 6 | 1 1 | 24 | | 0.692561 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.082225 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.082228 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.075694 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.075697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.039171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5378 % Double Excitation Contribution (+/-): 1.8851 % / 2.5771 % ||T1||/||T2|| : 4.6271 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 | | -0.689068 | | 3 6 | 1 1 | 24 | | 0.689157 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.086897 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.086888 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.080166 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.080156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.042248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6879 % Double Excitation Contribution (+/-): 1.7970 % / 2.5152 % ||T1||/||T2|| : 4.7107 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 | | 0.688466 | | 7 2 | 1 1 | 7 | | 0.688468 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.078551 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.086001 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.078553 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.086003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041531 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 : -199.2441379567062256 Iter. 1: Coupled cluster CCSD energy : -199.2006328024673678 Iter. 2: Coupled cluster CCSD energy : -199.2136113960748958 Iter. 3: Coupled cluster CCSD energy : -199.2278767373365440 Iter. 4: Coupled cluster CCSD energy : -199.2294951054384171 Iter. 5: Coupled cluster CCSD energy : -199.2298047390957549 Iter. 6: Coupled cluster CCSD energy : -199.2298749556687483 Iter. 7: Coupled cluster CCSD energy : -199.2298905018402877 Iter. 8: Coupled cluster CCSD energy : -199.2298379330861451 Iter. 9: Coupled cluster CCSD energy : -199.2298327203180008 Iter. 10: Coupled cluster CCSD energy : -199.2298329239964403 Iter. 11: Coupled cluster CCSD energy : -199.2298316339657447 Iter. 12: Coupled cluster CCSD energy : -199.2298323201215737 Iter. 13: Coupled cluster CCSD energy : -199.2298316961869773 Iter. 14: Coupled cluster CCSD energy : -199.2298318575718952 Iter. 15: Coupled cluster CCSD energy : -199.2298318747885730 Iter. 16: Coupled cluster CCSD energy : -199.2298319787309424 Iter. 17: Coupled cluster CCSD energy : -199.2298319962911535 Iter. 18: Coupled cluster CCSD energy : -199.2298319921541179 CCSD energy converged to within 0.10D-07 is -199.229831992154 Final 2-norm of the CC vector function: 3.35194436D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6461742842 Total RSTAR energy: -199.2441379567 Total CCSD energy: -199.2298319922 +--------------------------------------------+ ! 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 0.2199890618 5.9862068816 2 0.5736522511 15.6098718083 3 0.7626397943 20.7524844572 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.009842930390818 @@ 1 2 -198.656179741028609 @@ 1 3 -198.467192197827472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0796 % Double Excitation Contribution : 99.9204 % ||T1||/||T2|| : 0.0282 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 | | 0.012028 | | 3 3 | 1 1 | 34 | | 0.012028 | | 5 5 | 1 1 | 41 | | 0.010534 | | 6 6 | 1 1 | 55 | | -0.012406 | | 7 7 | 1 1 | 62 | | -0.012406 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.533482 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.533482 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.448164 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.448164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.005643 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7940 % Double Excitation Contribution : 89.2060 % ||T1||/||T2|| : 0.3479 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 | | 0.082042 | | 1 1 | 2 2 | 15 | | -0.204935 | | 1 1 | 3 2 | 16 | | -0.078203 | | 5 5 | 1 1 | 41 | | -0.224516 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.891797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.065708 Printed all double excitations greater than 0.188898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8371 % Double Excitation Contribution : 97.1629 % ||T1||/||T2|| : 0.1709 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 | | -0.052300 | | 1 1 | 2 2 | 15 | | 0.058887 | | 2 2 | 1 1 | 27 | | 0.038458 | | 3 3 | 1 1 | 34 | | 0.038458 | | 5 5 | 1 1 | 41 | | -0.134269 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.391336 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.391336 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.261586 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.463914 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.463914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.033687 Printed all double excitations greater than 0.197143 -------------------------- 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 0.8069851439 21.9591828020 2 0.9574181964 26.0526743924 3 0.9944996514 27.0617121120 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.422846848267369 @@ 1 2 -198.272413795732717 @@ 1 3 -198.235332340714223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4427 % Double Excitation Contribution (+/-): 0.1419 % / 3.4154 % ||T1||/||T2|| : 5.2068 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 | | 0.963224 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.145506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0897 % Double Excitation Contribution (+/-): 0.3227 % / 1.5876 % ||T1||/||T2|| : 7.1657 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 | | 0.608356 | | 3 3 | 1 1 | 34 | | 0.608356 | | 6 6 | 1 1 | 55 | | 0.311310 | | 7 7 | 1 1 | 62 | | 0.311310 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.050143 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.050143 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.049487 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.049487 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.029667 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.029667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7345 % Double Excitation Contribution (+/-): 0.1881 % / 2.0774 % ||T1||/||T2|| : 6.5681 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 | | 0.970860 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.105111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030103 ******************************************************************************* -------------------------- 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 0.0492541806 1.3402744316 2 0.5830039810 15.8643453229 3 0.9357275429 25.4624416868 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.180577811577450 @@ 2 2 -198.646828011155463 @@ 2 3 -198.294104449214473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7347 % Double Excitation Contribution : 17.2653 % ||T1||/||T2|| : 2.1891 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 | | 0.906062 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.389600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.181917 Printed all double excitations greater than 0.083103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7613 % Double Excitation Contribution : 83.2387 % ||T1||/||T2|| : 0.4487 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 | | -0.123559 | | 5 6 | 1 1 | 38 | | 0.379819 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.873259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.081881 Printed all double excitations greater than 0.182470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9439 % Double Excitation Contribution : 8.0561 % ||T1||/||T2|| : 3.3783 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 | | 0.879910 | | 5 6 | 2 1 | 39 | | 0.376042 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.067452 | | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.098478 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.074153 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.160032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191775 Printed all double excitations greater than 0.056767 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0257192508 0.6998564154 2 0.5069896251 13.7958894794 3 0.8892720642 24.1983238051 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.204112741343408 @@ 2 2 -198.722842367043285 @@ 2 3 -198.340559927991109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3463 % Double Excitation Contribution (+/-): 0.1285 % / 3.5252 % ||T1||/||T2|| : 5.1351 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 | | 0.975946 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.170073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0036 % Double Excitation Contribution (+/-): 1.9955 % / 64.0009 % ||T1||/||T2|| : 0.7178 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 | | -0.218025 | | 5 6 | 1 1 | 38 | | 0.520097 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.768291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.116625 Printed all double excitations greater than 0.162476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4842 % Double Excitation Contribution (+/-): 0.2675 % / 2.2484 % ||T1||/||T2|| : 6.2248 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 | | 0.840248 | | 5 6 | 2 1 | 39 | | 0.508520 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.075027 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.050782 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.066516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031723 ******************************************************************************* -------------------------- 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 0.0492541806 1.3402744316 2 0.5830039810 15.8643453229 3 0.9357275429 25.4624416868 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.180577811577450 @@ 3 2 -198.646828011155463 @@ 3 3 -198.294104449214473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7347 % Double Excitation Contribution : 17.2653 % ||T1||/||T2|| : 2.1891 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 | | 0.906062 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.389600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.181917 Printed all double excitations greater than 0.083103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7613 % Double Excitation Contribution : 83.2387 % ||T1||/||T2|| : 0.4487 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 | | -0.123559 | | 5 7 | 1 1 | 41 | | 0.379819 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.873259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.081881 Printed all double excitations greater than 0.182470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9439 % Double Excitation Contribution : 8.0561 % ||T1||/||T2|| : 3.3783 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 | | 0.879910 | | 5 7 | 2 1 | 42 | | 0.376042 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.067452 | | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.098478 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.074153 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.160032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191775 Printed all double excitations greater than 0.056767 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0257192508 0.6998564154 2 0.5069896251 13.7958894794 3 0.8892720642 24.1983238051 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.204112741343408 @@ 3 2 -198.722842367043285 @@ 3 3 -198.340559927991109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3463 % Double Excitation Contribution (+/-): 0.1285 % / 3.5252 % ||T1||/||T2|| : 5.1351 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 | | 0.975946 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.170073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0036 % Double Excitation Contribution (+/-): 1.9955 % / 64.0009 % ||T1||/||T2|| : 0.7178 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 | | -0.218025 | | 5 7 | 1 1 | 41 | | 0.520097 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.768291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.116625 Printed all double excitations greater than 0.162476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4842 % Double Excitation Contribution (+/-): 0.2675 % / 2.2484 % ||T1||/||T2|| : 6.2248 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 | | 0.840248 | | 5 7 | 2 1 | 42 | | 0.508520 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.075027 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.050782 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.066516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031723 ******************************************************************************* -------------------------- 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 0.2183438553 5.9414385369 2 0.7108327742 19.3427437290 3 1.0371597012 28.2225511170 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.011488136837329 @@ 4 2 -198.518999217908743 @@ 4 3 -198.192672290933871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0339 % Double Excitation Contribution : 99.9661 % ||T1||/||T2|| : 0.0184 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 | | -0.008570 | | 3 2 | 1 1 | 7 | | -0.008570 | | 6 7 | 1 1 | 31 | | 0.008673 | | 7 6 | 1 1 | 24 | | 0.008673 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.766066 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.630680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.003685 Printed all double excitations greater than 0.199966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1972 % Double Excitation Contribution : 99.8028 % ||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 | | -0.024853 | | 3 2 | 1 1 | 7 | | -0.024853 | | 6 7 | 1 1 | 31 | | -0.017968 | | 7 6 | 1 1 | 24 | | -0.017968 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.604995 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.740067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.008881 Printed all double excitations greater than 0.199803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9081 % Double Excitation Contribution : 7.0919 % ||T1||/||T2|| : 3.6195 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 | | -0.651665 | | 3 2 | 1 1 | 7 | | 0.651665 | | 6 7 | 1 1 | 31 | | -0.197834 | | 7 6 | 1 1 | 24 | | 0.197835 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | 0.080846 | | 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | -0.080846 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.128164 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.128163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.192778 Printed all double excitations greater than 0.053261 ******************************************************************************* -------------------------- 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 0.2163092246 5.8860734189 2 0.6263037223 17.0425912207 3 1.0052964714 27.3555085291 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.013522767548380 @@ 4 2 -198.603528269815911 @@ 4 3 -198.224535520718803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1310 % Double Excitation Contribution (+/-): 0.0561 % / 99.8128 % ||T1||/||T2|| : 0.0362 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 | | -0.016113 | | 3 2 | 1 1 | 7 | | 0.016113 | | 6 7 | 1 1 | 31 | | 0.017617 | | 7 6 | 1 1 | 24 | | -0.017617 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.779719 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.612282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.007240 Printed all double excitations greater than 0.199869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5812 % Double Excitation Contribution (+/-): 0.0924 % / 99.3264 % ||T1||/||T2|| : 0.0765 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 | | -0.042794 | | 3 2 | 1 1 | 7 | | 0.042794 | | 6 7 | 1 1 | 31 | | -0.030080 | | 7 6 | 1 1 | 24 | | 0.030080 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.585147 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.753225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.015247 Printed all double excitations greater than 0.199418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8905 % Double Excitation Contribution (+/-): 0.2298 % / 1.8798 % ||T1||/||T2|| : 6.8120 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 | | 0.647140 | | 3 2 | 1 1 | 7 | | 0.647140 | | 6 7 | 1 1 | 31 | | 0.263483 | | 7 6 | 1 1 | 24 | | 0.263484 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.050405 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.050405 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.059846 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.059846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029048 ******************************************************************************* -------------------------- 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 0.4514676452 12.2850595522 2 0.7490292302 20.3821221685 3 0.8998680328 24.4866547797 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.778364346944301 @@ 5 2 -198.480802761915811 @@ 5 3 -198.329963959318718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7333 % Double Excitation Contribution : 8.2667 % ||T1||/||T2|| : 3.3312 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 | | 0.909095 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.127583 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.092540 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.123709 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.123709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.191555 Printed all double excitations greater than 0.057504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6058 % Double Excitation Contribution : 93.3942 % ||T1||/||T2|| : 0.2660 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 | | 0.215476 | | 5 1 | 1 2 | 15 | | 0.132188 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.639672 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.639672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.051404 Printed all double excitations greater than 0.193281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9220 % Double Excitation Contribution : 34.0780 % ||T1||/||T2|| : 1.3908 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 | | 0.784484 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.482971 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.157872 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.157872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.162385 Printed all double excitations greater than 0.116753 ******************************************************************************* -------------------------- 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 0.0298047857 0.8110294740 2 0.2236520548 6.0858819933 3 0.8696235512 23.6636605705 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.200027206489096 @@ 5 2 -199.006179937323481 @@ 5 3 -198.360208440924566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5462 % Double Excitation Contribution (+/-): 0.0985 % / 0.3552 % ||T1||/||T2|| : 14.8116 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 | | 0.990981 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.014292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199546 Printed all double excitations greater than 0.013472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2027 % Double Excitation Contribution (+/-): 0.0554 % / 99.7419 % ||T1||/||T2|| : 0.0451 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 | | -0.020033 | | 3 7 | 1 1 | 63 | | -0.020033 | | 5 1 | 1 1 | 1 | | -0.009044 | | 5 1 | 1 2 | 15 | | -0.022887 | | 6 2 | 1 1 | 29 | | 0.014813 | | 7 3 | 1 1 | 36 | | 0.014813 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.701071 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.701071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.009005 Printed all double excitations greater than 0.199797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3908 % Double Excitation Contribution (+/-): 0.1350 % / 4.4742 % ||T1||/||T2|| : 4.5492 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 | | 0.952942 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.174505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042938 ******************************************************************************* -------------------------- 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 0.0749365192 2.0391264152 2 0.5553487591 15.1118084540 3 0.8967620657 24.4021371136 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.154895472957037 @@ 6 2 -198.674483233067576 @@ 6 3 -198.333069926492840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4963 % Double Excitation Contribution : 22.5037 % ||T1||/||T2|| : 1.8557 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 | | 0.877049 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.451490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.176064 Printed all double excitations greater than 0.094876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3656 % Double Excitation Contribution : 77.6344 % ||T1||/||T2|| : 0.5367 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 | | -0.126264 | | 5 2 | 1 1 | 15 | | 0.446988 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.840224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.094584 Printed all double excitations greater than 0.176221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2547 % Double Excitation Contribution : 7.7453 % ||T1||/||T2|| : 3.4512 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 | | 0.935516 | | 5 2 | 2 1 | 16 | | 0.194528 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.160560 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.077811 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.059651 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.083182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055661 ******************************************************************************* -------------------------- 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 0.0641287022 1.7450307542 2 0.4727572009 12.8643778329 3 0.8653263188 23.5467269277 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.165703289962181 @@ 6 2 -198.757074791210414 @@ 6 3 -198.364505673359673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0125 % Double Excitation Contribution (+/-): 0.1079 % / 4.8796 % ||T1||/||T2|| : 4.3647 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 | | 0.969599 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.206892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6562 % Double Excitation Contribution (+/-): 1.4688 % / 54.8750 % ||T1||/||T2|| : 0.8802 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 | | -0.219197 | | 5 2 | 1 1 | 15 | | 0.606340 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.708287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.132146 Printed all double excitations greater than 0.150125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7014 % Double Excitation Contribution (+/-): 0.3483 % / 1.9503 % ||T1||/||T2|| : 6.5195 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 | | 0.931968 | | 5 2 | 2 1 | 16 | | 0.311215 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.074690 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.039352 | | 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.032766 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.038261 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.056624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197688 Printed all double excitations greater than 0.030322 ******************************************************************************* -------------------------- 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 0.0749365192 2.0391264152 2 0.5553487591 15.1118084540 3 0.8967620657 24.4021371136 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.154895472957037 @@ 7 2 -198.674483233067576 @@ 7 3 -198.333069926492840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4963 % Double Excitation Contribution : 22.5037 % ||T1||/||T2|| : 1.8557 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 | | 0.877049 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.451490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.176064 Printed all double excitations greater than 0.094876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3656 % Double Excitation Contribution : 77.6344 % ||T1||/||T2|| : 0.5367 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 | | -0.126264 | | 5 3 | 1 1 | 18 | | 0.446988 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.840224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.094584 Printed all double excitations greater than 0.176221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2547 % Double Excitation Contribution : 7.7453 % ||T1||/||T2|| : 3.4512 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 | | 0.935516 | | 5 3 | 2 1 | 19 | | 0.194528 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.160560 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.077811 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.059651 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.083182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055661 ******************************************************************************* -------------------------- 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 0.0641287022 1.7450307542 2 0.4727572009 12.8643778329 3 0.8653263188 23.5467269277 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.165703289962181 @@ 7 2 -198.757074791210414 @@ 7 3 -198.364505673359673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0125 % Double Excitation Contribution (+/-): 0.1079 % / 4.8796 % ||T1||/||T2|| : 4.3647 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 | | 0.969599 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.206892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6562 % Double Excitation Contribution (+/-): 1.4688 % / 54.8750 % ||T1||/||T2|| : 0.8802 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 | | -0.219197 | | 5 3 | 1 1 | 18 | | 0.606340 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.708287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.132146 Printed all double excitations greater than 0.150125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7014 % Double Excitation Contribution (+/-): 0.3483 % / 1.9503 % ||T1||/||T2|| : 6.5195 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 | | 0.931968 | | 5 3 | 2 1 | 19 | | 0.311215 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.074690 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.039352 | | 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.032766 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.038261 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.056624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197688 Printed all double excitations greater than 0.030322 ******************************************************************************* -------------------------- 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 0.2215788575 6.0294674241 2 0.7058596076 19.2074169799 3 1.0031331827 27.2966424488 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.008253134660720 @@ 8 2 -198.523972384584312 @@ 8 3 -198.226698809431326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0359 % Double Excitation Contribution : 99.9641 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.010150 | | 3 6 | 1 1 | 24 | | 0.010150 | | 6 3 | 1 1 | 14 | | 0.007428 | | 7 2 | 1 1 | 7 | | -0.007428 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701857 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.003788 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2102 % Double Excitation Contribution : 99.7898 % ||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 | | -0.026393 | | 3 6 | 1 1 | 24 | | -0.026393 | | 6 3 | 1 1 | 14 | | -0.017575 | | 7 2 | 1 1 | 7 | | -0.017575 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.675672 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.675672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.009170 Printed all double excitations greater than 0.199790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8957 % Double Excitation Contribution : 6.1043 % ||T1||/||T2|| : 3.9220 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 | | -0.670678 | | 3 6 | 1 1 | 24 | | 0.670675 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.117912 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.117912 | | 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | 0.062604 | | 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | -0.062604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193800 Printed all double excitations greater than 0.049414 ******************************************************************************* -------------------------- 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 0.2228504723 6.0640698218 2 0.6200404458 16.8721587951 3 0.9758031832 26.5529553313 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.006981519901558 @@ 8 2 -198.609791546402590 @@ 8 3 -198.254028808954615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1414 % Double Excitation Contribution (+/-): 0.0554 % / 99.8032 % ||T1||/||T2|| : 0.0376 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 | | -0.020078 | | 3 6 | 1 1 | 24 | | -0.020078 | | 6 3 | 1 1 | 14 | | 0.014744 | | 7 2 | 1 1 | 7 | | 0.014744 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.701311 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.701311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.007521 Printed all double excitations greater than 0.199859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5904 % Double Excitation Contribution (+/-): 0.0934 % / 99.3162 % ||T1||/||T2|| : 0.0771 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 | | 0.043197 | | 3 6 | 1 1 | 24 | | -0.043197 | | 6 3 | 1 1 | 14 | | 0.030272 | | 7 2 | 1 1 | 7 | | -0.030272 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.674107 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.674107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.015368 Printed all double excitations greater than 0.199409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1412 % Double Excitation Contribution (+/-): 0.2756 % / 1.5831 % ||T1||/||T2|| : 7.2663 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 | | 0.673123 | | 3 6 | 1 1 | 24 | | 0.673123 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.057099 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.057099 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (-) 3317 | 0.037893 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (-) 6395 | 0.037893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027267 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 : -199.2298319921541179 Iter. 1: Coupled cluster CC3 energy : -199.2627372564378163 Iter. 2: Coupled cluster CC3 energy : -199.2580661646508986 Iter. 3: Coupled cluster CC3 energy : -199.2638109592449780 Iter. 4: Coupled cluster CC3 energy : -199.2643100857631850 Iter. 5: Coupled cluster CC3 energy : -199.2642092143426282 Iter. 6: Coupled cluster CC3 energy : -199.2642927986629502 Iter. 7: Coupled cluster CC3 energy : -199.2642499601545865 Iter. 8: Coupled cluster CC3 energy : -199.2642600070935543 Iter. 9: Coupled cluster CC3 energy : -199.2642667904312646 Iter. 10: Coupled cluster CC3 energy : -199.2642653216339284 Iter. 11: Coupled cluster CC3 energy : -199.2642687607159644 Iter. 12: Coupled cluster CC3 energy : -199.2642688453368578 Iter. 13: Coupled cluster CC3 energy : -199.2642698293894341 Iter. 14: Coupled cluster CC3 energy : -199.2642680769753554 Iter. 15: Coupled cluster CC3 energy : -199.2642684989313864 Iter. 16: Coupled cluster CC3 energy : -199.2642688191052684 Iter. 17: Coupled cluster CC3 energy : -199.2642689741031177 Iter. 18: Coupled cluster CC3 energy : -199.2642689592983629 Iter. 19: Coupled cluster CC3 energy : -199.2642690093101692 Iter. 20: Coupled cluster CC3 energy : -199.2642690109844352 CC3 energy converged to within 0.10D-07 is -199.264269010984 Final 2-norm of the CC vector function: 2.16199377D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6461742842 Total RSTAR energy: -199.2298319922 Total CC3 energy: -199.2642690110 +--------------------------------------------+ ! 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= 0.762640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0867878136 2.3616165395 2 0.4576200969 12.4524762788 3 0.5772909814 15.7088866964 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.177481197425209 @@ 1 2 -198.806648914089550 @@ 1 3 -198.686978029562511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0481 % Double Excitation Contribution : 99.9519 % ||T1||/||T2|| : 0.0219 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 | | 0.008664 | | 3 3 | 1 1 | 34 | | 0.008664 | | 5 5 | 1 1 | 41 | | 0.008127 | | 6 6 | 1 1 | 55 | | -0.009554 | | 7 7 | 1 1 | 62 | | -0.009554 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.539408 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.539408 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.440964 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.440964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.004386 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8654 % Double Excitation Contribution : 94.1346 % ||T1||/||T2|| : 0.2496 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 | | 0.058407 | | 1 1 | 2 2 | 15 | | -0.147252 | | 1 1 | 3 2 | 16 | | -0.060439 | | 5 5 | 1 1 | 41 | | -0.166337 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.202589 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.202589 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.801453 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.275360 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.275360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.048437 Printed all double excitations greater than 0.194046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0939 % Double Excitation Contribution : 97.9061 % ||T1||/||T2|| : 0.1462 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 | | -0.052755 | | 1 1 | 2 2 | 15 | | 0.117766 | | 1 1 | 3 2 | 16 | | 0.043242 | | 5 5 | 1 1 | 41 | | 0.037014 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.339161 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.339161 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.587791 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.393705 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.393705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.028941 Printed all double excitations greater than 0.197895 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= 0.577291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092146 2.507419 2 0.465363 12.663178 3 0.587263 15.980252 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= 0.587263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091870 2.499917 2 0.464979 12.652727 3 0.586754 15.966399 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= 0.586754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091884 2.500298 2 0.464997 12.653213 3 0.586778 15.967043 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.677490952803822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5003 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 2 | 1 1 | 27 | | 0.008852 | | 3 3 | 1 1 | 34 | | 0.008852 | | 5 5 | 1 1 | 41 | | 0.008163 | | 6 6 | 1 1 | 55 | | -0.009698 | | 7 7 | 1 1 | 62 | | -0.009698 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.538735 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.538735 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.441675 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.441675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.004443 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1267 % Double Excitation Contribution : 93.8733 % ||T1||/||T2|| : 0.2555 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 | | 0.059946 | | 1 1 | 2 2 | 15 | | -0.151760 | | 1 1 | 3 2 | 16 | | -0.061881 | | 5 5 | 1 1 | 41 | | -0.169047 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.815366 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.260453 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.260453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.049504 Printed all double excitations greater than 0.193776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9171 % Double Excitation Contribution : 98.0829 % ||T1||/||T2|| : 0.1398 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 | | -0.051519 | | 1 1 | 2 2 | 15 | | 0.113418 | | 1 1 | 3 2 | 16 | | 0.041258 | | 5 5 | 1 1 | 41 | | 0.030115 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.347474 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.347474 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.561900 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.403920 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.403920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.027692 Printed all double excitations greater than 0.198074 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= 0.464997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095173 2.589801 2 0.469493 12.775560 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= 0.469493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095056 2.586613 2 0.469333 12.771200 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= 0.469333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095060 2.586726 2 0.469338 12.771331 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 -198.794931232773592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0502 % Double Excitation Contribution : 99.9498 % ||T1||/||T2|| : 0.0224 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 | | 0.008969 | | 3 3 | 1 1 | 34 | | 0.008969 | | 5 5 | 1 1 | 41 | | 0.008186 | | 6 6 | 1 1 | 55 | | -0.009795 | | 7 7 | 1 1 | 62 | | -0.009795 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.538351 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.538351 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.442076 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.442076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.004481 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2766 % Double Excitation Contribution : 93.7234 % ||T1||/||T2|| : 0.2588 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 | | 0.060815 | | 1 1 | 2 2 | 15 | | -0.154330 | | 1 1 | 3 2 | 16 | | -0.062686 | | 5 5 | 1 1 | 41 | | -0.170550 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.822817 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.251936 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.252001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.050106 Printed all double excitations greater than 0.193622 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.095060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104172 2.834672 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103966 2.829065 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103971 2.829191 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.160298168516789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0523 % Double Excitation Contribution : 99.9477 % ||T1||/||T2|| : 0.0229 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 | | 0.009259 | | 3 3 | 1 1 | 34 | | 0.009259 | | 5 5 | 1 1 | 41 | | 0.008284 | | 6 6 | 1 1 | 55 | | -0.010025 | | 7 7 | 1 1 | 62 | | -0.010025 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.537406 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.537406 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.443052 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.443052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.004576 Printed all double excitations greater than 0.199948 -------------------------- 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= 0.994500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8027549093 21.8440722624 2 0.9504818852 25.8639277631 3 0.9646423578 26.2492538245 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.461514101722400 @@ 1 2 -198.313787125771256 @@ 1 3 -198.299626653140365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3321 % Double Excitation Contribution (+/-): 0.1705 % / 5.4975 % ||T1||/||T2|| : 4.0796 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 | | 0.954118 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.195316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194249 Printed all double excitations greater than 0.047615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0425 % Double Excitation Contribution (+/-): 0.4322 % / 4.5254 % ||T1||/||T2|| : 4.3785 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 | | 0.598549 | | 3 3 | 1 1 | 34 | | 0.598549 | | 6 6 | 1 1 | 55 | | 0.310265 | | 7 7 | 1 1 | 62 | | 0.310265 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.110141 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.110141 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.057044 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.057044 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.059187 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.059187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194979 Printed all double excitations greater than 0.044531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9875 % Double Excitation Contribution (+/-): 34.1518 % / 61.8607 % ||T1||/||T2|| : 0.2038 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 | | -0.190954 | | 5 5 | 1 1 | 41 | | 0.049964 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.406599 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.354818 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.406603 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.354821 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.384973 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.384976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.039937 Printed all double excitations greater than 0.195972 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802967 21.849835 2 0.950597 25.867057 3 0.965747 26.279324 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.965747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.802964 21.849773 2 0.950597 25.867072 3 0.965708 26.278248 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.298561131942364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3513 % Double Excitation Contribution (+/-): 0.1700 % / 5.4787 % ||T1||/||T2|| : 4.0869 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 | | 0.954170 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.194971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194269 Printed all double excitations greater than 0.047534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0959 % Double Excitation Contribution (+/-): 0.4301 % / 4.4739 % ||T1||/||T2|| : 4.4036 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 | | 0.598751 | | 3 3 | 1 1 | 34 | | 0.598751 | | 6 6 | 1 1 | 55 | | 0.310354 | | 7 7 | 1 1 | 62 | | 0.310354 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.109397 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.109397 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.056919 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.056919 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.058847 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.058847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1682 % Double Excitation Contribution (+/-): 34.0211 % / 61.8107 % ||T1||/||T2|| : 0.2086 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 | | -0.195882 | | 5 5 | 1 1 | 41 | | 0.048736 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.405782 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.354575 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.405786 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.354578 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.385002 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.385005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.040832 Printed all double excitations greater than 0.195787 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= 0.950597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803065 21.852508 2 0.950655 25.868636 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.313614102881360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3604 % Double Excitation Contribution (+/-): 0.1699 % / 5.4697 % ||T1||/||T2|| : 4.0904 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 | | 0.954203 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.194800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1202 % Double Excitation Contribution (+/-): 0.4285 % / 4.4513 % ||T1||/||T2|| : 4.4150 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 | | 0.598841 | | 3 3 | 1 1 | 34 | | 0.598841 | | 6 6 | 1 1 | 55 | | 0.310399 | | 7 7 | 1 1 | 62 | | 0.310399 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.109071 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.109071 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.056844 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.056844 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.058703 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.058703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044181 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.803065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804063 21.879672 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.804063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804061 21.879623 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.460207654369668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4515 % Double Excitation Contribution (+/-): 0.1679 % / 5.3806 % ||T1||/||T2|| : 4.1259 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 | | 0.954461 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.193076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194372 Printed all double excitations greater than 0.047111 ******************************************************************************* -------------------------- 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= 0.935728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0350964186 0.9550221314 2 0.4571117928 12.4386446194 3 0.9106273710 24.7794312648 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.229172592365956 @@ 2 2 -198.807157218233812 @@ 2 3 -198.353641639968174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0885 % Double Excitation Contribution : 27.9115 % ||T1||/||T2|| : 1.6071 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 | | 0.845781 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.506698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.169810 Printed all double excitations greater than 0.105663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0039 % Double Excitation Contribution : 75.9961 % ||T1||/||T2|| : 0.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.100258 | | 5 6 | 1 1 | 38 | | 0.474391 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.838947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.097988 Printed all double excitations greater than 0.174351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5442 % Double Excitation Contribution : 68.4558 % ||T1||/||T2|| : 0.6788 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 | | 0.546945 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.585632 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.508100 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.180946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.112329 Printed all double excitations greater than 0.165476 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= 0.910627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035319 0.961080 2 0.458137 12.466551 3 0.911195 24.794870 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= 0.911195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035314 0.960943 2 0.458114 12.465908 3 0.911184 24.794583 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.353084816279448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1693 % Double Excitation Contribution : 27.8307 % ||T1||/||T2|| : 1.6103 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 | | 0.846257 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.505916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.169905 Printed all double excitations greater than 0.105510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9615 % Double Excitation Contribution : 76.0385 % ||T1||/||T2|| : 0.5614 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 | | -0.100477 | | 5 6 | 1 1 | 38 | | 0.473872 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.839067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.097901 Printed all double excitations greater than 0.174400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5071 % Double Excitation Contribution : 67.4929 % ||T1||/||T2|| : 0.6940 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 | | 0.555160 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.580249 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.503810 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.182242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.114030 Printed all double excitations greater than 0.164308 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= 0.458114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038895 1.058390 2 0.473739 12.891104 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= 0.473739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038783 1.055333 2 0.473275 12.878481 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= 0.473275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038786 1.055423 2 0.473290 12.878867 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.790979353360910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3708 % Double Excitation Contribution : 26.6292 % ||T1||/||T2|| : 1.6599 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 | | 0.853303 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.494130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.171314 Printed all double excitations greater than 0.103207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2970 % Double Excitation Contribution : 76.7030 % ||T1||/||T2|| : 0.5511 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 | | -0.103640 | | 5 6 | 1 1 | 38 | | 0.465723 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.841202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.096534 Printed all double excitations greater than 0.175161 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.038786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041619 1.132511 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.041619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041602 1.132055 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.222666748372546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2557 % Double Excitation Contribution : 25.7443 % ||T1||/||T2|| : 1.6983 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 | | 0.858454 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.485260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.172343 Printed all double excitations greater than 0.101478 ******************************************************************************* -------------------------- 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= 0.889272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0206712564 0.5624934998 2 0.3727661348 10.1434825149 3 0.8758863139 23.8340790107 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.243597754592713 @@ 2 2 -198.891502876168516 @@ 2 3 -198.388382697125479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4722 % Double Excitation Contribution (+/-): 0.1156 % / 6.4122 % ||T1||/||T2|| : 3.7840 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 | | 0.961507 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.238433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.193362 Printed all double excitations greater than 0.051099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9449 % Double Excitation Contribution (+/-): 1.7775 % / 53.2775 % ||T1||/||T2|| : 0.9035 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 | | -0.165443 | | 5 6 | 1 1 | 38 | | 0.639640 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.705996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.134082 Printed all double excitations greater than 0.148398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5835 % Double Excitation Contribution (+/-): 0.3156 % / 8.1009 % ||T1||/||T2|| : 3.2987 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 | | 0.824003 | | 5 6 | 2 1 | 39 | | 0.477072 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.128241 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.157257 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.093919 | | 1 5 6 1 | 11 4 1 2 | 49 18 | (-) 6637 | -0.100685 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.092300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.191399 Printed all double excitations greater than 0.058022 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= 0.875886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.020759 0.564882 2 0.373345 10.159221 3 0.875999 23.837145 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= 0.875999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.020759 0.564870 2 0.373340 10.159095 3 0.875999 23.837145 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.388270016664933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4860 % Double Excitation Contribution (+/-): 0.1156 % / 6.3984 % ||T1||/||T2|| : 3.7883 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 | | 0.961579 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.238153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.193376 Printed all double excitations greater than 0.051045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9173 % Double Excitation Contribution (+/-): 1.7792 % / 53.3036 % ||T1||/||T2|| : 0.9030 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 | | -0.165684 | | 5 6 | 1 1 | 38 | | 0.639336 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.706119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.134041 Printed all double excitations greater than 0.148436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6701 % Double Excitation Contribution (+/-): 0.3141 % / 8.0158 % ||T1||/||T2|| : 3.3174 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 | | 0.824281 | | 5 6 | 2 1 | 39 | | 0.477492 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.126622 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.156781 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.093712 | | 1 5 6 1 | 11 4 1 2 | 49 18 | (-) 6637 | -0.099672 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.092152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191489 Printed all double excitations greater than 0.057723 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= 0.373340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023698 0.644865 2 0.391530 10.654080 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= 0.391530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023602 0.642241 2 0.390970 10.638833 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= 0.390970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023604 0.642292 2 0.390986 10.639281 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.873282600154283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8908 % Double Excitation Contribution (+/-): 0.1161 % / 5.9931 % ||T1||/||T2|| : 3.9203 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 | | 0.963677 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.229835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.193795 Printed all double excitations greater than 0.049434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.0127 % Double Excitation Contribution (+/-): 1.8161 % / 54.1712 % ||T1||/||T2|| : 0.8866 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 | | -0.173012 | | 5 6 | 1 1 | 38 | | 0.629396 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.710369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.132684 Printed all double excitations greater than 0.149649 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.023604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025409 0.691420 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025408 0.691385 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.238861091740262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1113 % Double Excitation Contribution (+/-): 0.1164 % / 5.7723 % ||T1||/||T2|| : 3.9977 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 | | 0.964818 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.225174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.194022 Printed all double excitations greater than 0.048533 ******************************************************************************* -------------------------- 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= 0.935728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0350964186 0.9550221314 2 0.4571117928 12.4386446194 3 0.9106273710 24.7794312648 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.229172592365956 @@ 3 2 -198.807157218233812 @@ 3 3 -198.353641639968174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0885 % Double Excitation Contribution : 27.9115 % ||T1||/||T2|| : 1.6071 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 | | 0.845781 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.506698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.169810 Printed all double excitations greater than 0.105663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0039 % Double Excitation Contribution : 75.9961 % ||T1||/||T2|| : 0.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.100258 | | 5 7 | 1 1 | 41 | | 0.474391 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.838947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.097988 Printed all double excitations greater than 0.174351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5442 % Double Excitation Contribution : 68.4558 % ||T1||/||T2|| : 0.6788 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 | | 0.546945 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.585632 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.508100 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.180946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.112329 Printed all double excitations greater than 0.165476 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= 0.910627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035319 0.961080 2 0.458137 12.466551 3 0.911195 24.794870 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= 0.911195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035314 0.960943 2 0.458114 12.465908 3 0.911184 24.794583 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.353084816279448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1693 % Double Excitation Contribution : 27.8307 % ||T1||/||T2|| : 1.6103 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 | | 0.846257 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.505916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.169905 Printed all double excitations greater than 0.105510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9615 % Double Excitation Contribution : 76.0385 % ||T1||/||T2|| : 0.5614 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 | | -0.100477 | | 5 7 | 1 1 | 41 | | 0.473872 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.839067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.097901 Printed all double excitations greater than 0.174400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5071 % Double Excitation Contribution : 67.4929 % ||T1||/||T2|| : 0.6940 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 | | 0.555160 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.580249 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.503810 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.182242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.114030 Printed all double excitations greater than 0.164308 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= 0.458114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038895 1.058390 2 0.473739 12.891104 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= 0.473739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038783 1.055333 2 0.473275 12.878481 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= 0.473275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038786 1.055423 2 0.473290 12.878867 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.790979353360910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3708 % Double Excitation Contribution : 26.6292 % ||T1||/||T2|| : 1.6599 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 | | 0.853303 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.494130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.171314 Printed all double excitations greater than 0.103207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2970 % Double Excitation Contribution : 76.7030 % ||T1||/||T2|| : 0.5511 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 | | -0.103640 | | 5 7 | 1 1 | 41 | | 0.465723 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.841202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.096534 Printed all double excitations greater than 0.175161 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.038786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041619 1.132511 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.041619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041602 1.132055 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.222666748372546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2557 % Double Excitation Contribution : 25.7443 % ||T1||/||T2|| : 1.6983 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 | | 0.858454 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.485260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.172343 Printed all double excitations greater than 0.101478 ******************************************************************************* -------------------------- 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= 0.889272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0206712564 0.5624934998 2 0.3727661348 10.1434825149 3 0.8758863139 23.8340790107 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.243597754592713 @@ 3 2 -198.891502876168516 @@ 3 3 -198.388382697125479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4722 % Double Excitation Contribution (+/-): 0.1156 % / 6.4122 % ||T1||/||T2|| : 3.7840 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 | | 0.961507 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.238433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.193362 Printed all double excitations greater than 0.051099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9449 % Double Excitation Contribution (+/-): 1.7775 % / 53.2775 % ||T1||/||T2|| : 0.9035 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 | | -0.165443 | | 5 7 | 1 1 | 41 | | 0.639640 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.705996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.134082 Printed all double excitations greater than 0.148398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5835 % Double Excitation Contribution (+/-): 0.3156 % / 8.1009 % ||T1||/||T2|| : 3.2987 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 | | 0.824003 | | 5 7 | 2 1 | 42 | | 0.477072 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.128241 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.157257 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.093919 | | 4 5 6 1 | 2 8 1 2 | 40 22 | (-) 6844 | -0.100685 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.092300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.191399 Printed all double excitations greater than 0.058022 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= 0.875886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.020759 0.564882 2 0.373345 10.159221 3 0.875999 23.837145 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= 0.875999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.020759 0.564870 2 0.373340 10.159095 3 0.875999 23.837145 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.388270016664933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4860 % Double Excitation Contribution (+/-): 0.1156 % / 6.3984 % ||T1||/||T2|| : 3.7883 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 | | 0.961579 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.238153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.193376 Printed all double excitations greater than 0.051045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9173 % Double Excitation Contribution (+/-): 1.7792 % / 53.3036 % ||T1||/||T2|| : 0.9030 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 | | -0.165684 | | 5 7 | 1 1 | 41 | | 0.639336 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.706119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.134041 Printed all double excitations greater than 0.148436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6701 % Double Excitation Contribution (+/-): 0.3141 % / 8.0158 % ||T1||/||T2|| : 3.3174 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 | | 0.824281 | | 5 7 | 2 1 | 42 | | 0.477492 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.126622 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.156781 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.093712 | | 4 5 6 1 | 2 8 1 2 | 40 22 | (-) 6844 | -0.099672 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.092152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191489 Printed all double excitations greater than 0.057723 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= 0.373340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023698 0.644865 2 0.391530 10.654080 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= 0.391530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023602 0.642241 2 0.390970 10.638833 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= 0.390970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.023604 0.642292 2 0.390986 10.639281 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.873282600154283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8908 % Double Excitation Contribution (+/-): 0.1161 % / 5.9931 % ||T1||/||T2|| : 3.9203 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 | | 0.963677 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.229835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.193795 Printed all double excitations greater than 0.049434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.0127 % Double Excitation Contribution (+/-): 1.8161 % / 54.1712 % ||T1||/||T2|| : 0.8866 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 | | -0.173012 | | 5 7 | 1 1 | 41 | | 0.629396 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.710369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.132684 Printed all double excitations greater than 0.149649 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.023604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025409 0.691420 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.025409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025408 0.691385 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.238861091740262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1113 % Double Excitation Contribution (+/-): 0.1164 % / 5.7723 % ||T1||/||T2|| : 3.9977 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 | | 0.964818 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.225174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.194022 Printed all double excitations greater than 0.048533 ******************************************************************************* -------------------------- 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= 1.037160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0748717291 2.0373633869 2 0.4412743945 12.0076870911 3 0.9734364173 26.4885523550 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.189397281888546 @@ 4 2 -198.822994616471277 @@ 4 3 -198.290832593688975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0191 % Double Excitation Contribution : 99.9809 % ||T1||/||T2|| : 0.0138 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 | | -0.005897 | | 3 2 | 1 1 | 7 | | -0.005897 | | 6 7 | 1 1 | 31 | | 0.006411 | | 6 7 | 4 1 | 34 | | -0.003025 | | 7 6 | 1 1 | 24 | | 0.006411 | | 7 6 | 4 1 | 27 | | -0.003025 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.787872 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.603399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.002763 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0334 % Double Excitation Contribution : 99.9666 % ||T1||/||T2|| : 0.0183 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 | | -0.009672 | | 3 2 | 1 1 | 7 | | -0.009672 | | 6 7 | 1 1 | 31 | | -0.006642 | | 7 6 | 1 1 | 24 | | -0.006642 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.596635 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.779482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.003655 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1823 % Double Excitation Contribution : 99.8177 % ||T1||/||T2|| : 0.0427 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 | | 0.028799 | | 3 2 | 1 1 | 7 | | -0.028799 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.478672 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.478672 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.499693 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.499693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.008540 Printed all double excitations greater than 0.199818 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.973436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077114 2.098387 2 0.448020 12.191247 3 0.975801 26.552884 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077033 2.096165 2 0.447777 12.184644 3 0.975714 26.550537 Converged root to diff. 0.000086 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.288554703876088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0194 % Double Excitation Contribution : 99.9806 % ||T1||/||T2|| : 0.0139 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 | | -0.005953 | | 3 2 | 1 1 | 7 | | -0.005953 | | 6 7 | 1 1 | 31 | | 0.006465 | | 6 7 | 4 1 | 34 | | -0.003023 | | 7 6 | 1 1 | 24 | | 0.006465 | | 7 6 | 4 1 | 27 | | -0.003023 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.786903 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.604619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.002782 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0353 % Double Excitation Contribution : 99.9647 % ||T1||/||T2|| : 0.0188 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 | | -0.009974 | | 3 2 | 1 1 | 7 | | -0.009974 | | 6 7 | 1 1 | 31 | | -0.006876 | | 7 6 | 1 1 | 24 | | -0.006876 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.597417 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.778118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.003757 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1984 % Double Excitation Contribution : 99.8016 % ||T1||/||T2|| : 0.0446 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 | | 0.030037 | | 3 2 | 1 1 | 7 | | -0.030037 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.479114 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.479114 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.499103 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.499103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.008908 Printed all double excitations greater than 0.199802 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= 0.447777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092981 2.530150 2 0.491407 13.371864 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= 0.491407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091814 2.498383 2 0.488447 13.291329 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= 0.488447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091894 2.500558 2 0.488651 13.296876 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= 0.488651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.091888 2.500409 2 0.488637 13.296490 Converged root to diff. 0.000014 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.775631970663397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0212 % Double Excitation Contribution : 99.9788 % ||T1||/||T2|| : 0.0146 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 | | -0.006341 | | 3 2 | 1 1 | 7 | | -0.006341 | | 6 7 | 1 1 | 31 | | 0.006801 | | 6 7 | 4 1 | 34 | | -0.003019 | | 7 6 | 1 1 | 24 | | 0.006801 | | 7 6 | 4 1 | 27 | | -0.003019 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.781460 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.611356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.002913 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0485 % Double Excitation Contribution : 99.9515 % ||T1||/||T2|| : 0.0220 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 | | -0.011888 | | 3 2 | 1 1 | 7 | | -0.011888 | | 6 7 | 1 1 | 31 | | -0.008345 | | 7 6 | 1 1 | 24 | | -0.008345 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.601327 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.770129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.004404 Printed all double excitations greater than 0.199951 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.091888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101722 2.767999 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101498 2.761894 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101503 2.762034 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.162766125704053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0223 % Double Excitation Contribution : 99.9777 % ||T1||/||T2|| : 0.0149 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 | | -0.006555 | | 3 2 | 1 1 | 7 | | -0.006555 | | 6 7 | 1 1 | 31 | | 0.006991 | | 6 7 | 4 1 | 34 | | -0.003019 | | 7 6 | 1 1 | 24 | | 0.006991 | | 7 6 | 4 1 | 27 | | -0.003019 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.778781 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.614615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.002986 Printed all double excitations greater than 0.199978 ******************************************************************************* -------------------------- 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 *** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED. --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Wed Oct 9 12:38:24 2019 Host name : nazare070.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 1 hour 45 minutes 23 seconds Total wall time used in DALTON: 24 minutes 50 seconds QTRACE dump of internal trace stack ======================== level module ======================== 6 CCEQ_SOL 5 CC_EXCI 4 CC_DRV 3 CC 2 DALTON 1 DALTON main ========================