************************************************************************ *************** 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 16:24:16 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 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: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.95389468 Isotope 1 5 : 0.00000000 0.00000000 -1.64610532 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6461053207 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.194506 0.000000 1.000000 0.000000 IC 13.194506 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38302.23 MHz ( 1.277625 cm-1) @ Nuclear repulsion energy : 17.307692307692 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (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 -------------------------------------- au Debye C m (/(10**-30) z 0.35452551 0.90111391 3.00579245 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.384203 -7.700657 -1.704983 -0.801002 -0.404147 -0.190108 Huckel EWMO eigenvalues for symmetry : 2 -0.761039 -0.278861 Huckel EWMO eigenvalues for symmetry : 3 -0.761039 -0.278861 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:24:16 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/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 EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 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 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.996420017 1.62D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.994673 @ MULPOP B 0.53; F -0.53; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.130259813 4.18D-01 -1.34D-01 5 1 1 0 Virial theorem: -V/T = 2.005819 @ MULPOP B 0.21; F -0.21; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.140987855 1.88D-01 -1.07D-02 5 1 1 0 Virial theorem: -V/T = 2.000233 @ MULPOP B 0.24; F -0.24; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.143160807 5.69D-02 -2.17D-03 5 1 1 0 Virial theorem: -V/T = 2.002782 @ MULPOP B 0.22; F -0.22; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.143501215 1.67D-02 -3.40D-04 5 1 1 0 Virial theorem: -V/T = 2.002297 @ MULPOP B 0.22; F -0.22; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.143548574 3.26D-03 -4.74D-05 5 1 1 0 Virial theorem: -V/T = 2.002309 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 7 -124.143549994 3.62D-04 -1.42D-06 5 1 1 0 Virial theorem: -V/T = 2.002326 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 8 -124.143550020 5.65D-05 -2.53D-08 5 1 1 0 Virial theorem: -V/T = 2.002324 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 9 -124.143550020 5.92D-06 -4.48D-10 5 1 1 0 Virial theorem: -V/T = 2.002324 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 10 -124.143550020 1.27D-06 -4.32D-12 5 1 1 0 Virial theorem: -V/T = 2.002324 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 11 -124.143550020 2.79D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.143550020215 2.79D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.35014056 -7.73536996 -1.64279058 -0.80550806 -0.41912985 0.16985355 0.21218140 0.48063117 0.53643051 0.70748122 0.77831687 1.02337939 1.13440417 1.78275965 1.78330972 2.00014178 2.02011121 2.49641032 2.53931565 2.80203041 3.16308601 3.64039990 4.50776852 5.37413919 6.37028055 2 B1 -0.70300044 0.07443317 0.30192620 0.64483103 0.99777391 1.17005359 1.87170066 1.89922829 2.14677802 2.43755408 3.17237502 4.16909904 7.34532642 7.54108922 9.08347864 9.35273976 3 B2 -0.70300044 0.07443317 0.30192620 0.64483103 0.99777391 1.17005359 1.87170066 1.89922829 2.14677802 2.43755408 3.17237502 4.16909904 7.34532642 7.54108922 9.08347864 9.35273976 4 A2 0.53643051 1.78275965 2.02011121 2.49641032 7.40844831 8.88844561 E(LUMO) : 0.07443317 au (symmetry 3) - E(HOMO) : -0.41912985 au (symmetry 1) ------------------------------------------ gap : 0.49356302 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.393 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.143550020215 @ Nuclear repulsion: 17.307692307692 @ Electronic energy: -141.451242327907 @ Final gradient norm: 0.000000278509 Date and time (Linux) : Wed Oct 9 16:24:17 2019 Host name : nazare065.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 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0005 0.9982 -0.0182 0.0203 -0.0054 -0.0004 0.0129 2 B :s 0.0018 -0.0059 0.1398 -0.4126 -0.8177 -0.0266 -0.3559 3 B :s 0.0000 0.0031 -0.0031 -0.0105 0.0075 -0.5562 -0.9455 4 B :s -0.0008 -0.0024 -0.0373 0.1556 -0.1436 2.7108 3.8905 5 B :pz -0.0007 0.0118 0.1757 -0.3534 0.5269 0.4725 -0.0689 6 B :pz 0.0030 -0.0086 -0.0540 0.1033 -0.0439 -0.5715 0.6638 7 B :pz 0.0005 -0.0037 -0.0574 0.1423 -0.1000 0.9570 -0.8402 8 B :dxx -0.0000 0.0002 -0.0066 0.0082 -0.0063 -0.0705 -0.1370 9 B :dyy -0.0000 0.0002 -0.0066 0.0082 -0.0063 -0.0705 -0.1370 10 B :dzz 0.0001 0.0014 0.0138 -0.0235 0.0148 -0.0826 -0.1026 11 B :dxx 0.0000 0.0014 -0.0075 0.0025 0.0002 -0.4178 -0.7170 12 B :dyy 0.0000 0.0014 -0.0075 0.0025 0.0002 -0.4178 -0.7170 13 B :dzz 0.0008 0.0012 0.0046 -0.0108 0.0213 -0.4090 -0.7210 14 B :fxxz -0.0002 -0.0000 -0.0012 0.0001 -0.0015 0.0441 -0.0488 15 B :fyyz -0.0002 -0.0000 -0.0012 0.0001 -0.0015 0.0441 -0.0488 16 B :fzzz -0.0001 0.0003 0.0047 -0.0069 0.0009 0.0448 -0.0370 17 F :s 0.9948 0.0006 -0.0063 0.0020 0.0027 -0.0167 0.0031 18 F :s -0.0181 0.0035 0.9318 0.2171 0.0897 -0.2751 0.0744 19 F :s 0.0067 -0.0010 0.0041 -0.0022 -0.0004 0.0973 -0.0320 20 F :s -0.0027 0.0004 -0.0499 0.1253 0.0176 -0.8176 0.2568 21 F :pz -0.0019 -0.0025 -0.0767 0.8382 -0.2566 0.0199 -0.1435 22 F :pz 0.0007 0.0034 -0.0095 -0.0054 0.0011 0.0735 0.0831 23 F :pz 0.0019 0.0002 0.0212 -0.0440 -0.0112 -0.0273 -0.0246 24 F :dxx 0.0014 -0.0002 0.0006 0.0013 -0.0004 0.0103 -0.0037 25 F :dyy 0.0014 -0.0002 0.0006 0.0013 -0.0004 0.0103 -0.0037 27 F :dxx 0.0029 -0.0003 0.0030 0.0001 -0.0015 0.0764 -0.0196 28 F :dyy 0.0029 -0.0003 0.0030 0.0001 -0.0015 0.0764 -0.0196 29 F :dzz 0.0027 -0.0009 0.0093 -0.0151 0.0016 0.0668 -0.0358 Orbital 8 9 10 11 12 13 14 1 B :s 0.0707 0.0000 -0.2697 -0.4217 0.0464 0.0013 -0.0000 2 B :s 0.0677 0.0000 -1.3426 -2.6007 -0.0950 0.0694 -0.0000 3 B :s -0.2850 0.0000 -0.5818 1.5621 0.4655 0.2355 -0.0000 4 B :s 1.1296 -0.0000 1.8422 -3.1937 -1.3960 0.1954 0.0000 5 B :pz -0.3749 -0.0000 -0.6278 -0.2444 0.8697 3.3799 0.0000 6 B :pz -0.9383 0.0000 -1.8346 1.3735 -1.7767 -4.4343 -0.0000 7 B :pz 1.0940 0.0000 0.4821 0.2004 -0.5427 -0.0827 -0.0000 8 B :dxx -0.0456 0.0247 -0.0917 0.2114 0.0151 0.0200 0.0816 9 B :dyy -0.0456 -0.0247 -0.0917 0.2114 0.0151 0.0200 -0.0816 10 B :dzz -0.0099 0.0000 -0.0981 0.2462 0.1464 0.0046 0.0000 11 B :dxx -0.4277 -0.5116 -0.0713 1.2614 0.5488 0.0374 -0.0849 12 B :dyy -0.4277 0.5116 -0.0713 1.2614 0.5488 0.0374 0.0849 13 B :dzz 0.3258 0.0000 -1.2756 1.8434 -0.2993 0.2845 -0.0000 14 B :fxxz 0.0517 -0.0099 0.0522 -0.0655 0.1447 0.3320 0.4101 15 B :fyyz 0.0517 0.0099 0.0522 -0.0655 0.1447 0.3320 -0.4101 16 B :fzzz 0.1162 -0.0000 -0.0100 -0.0139 0.1513 0.3208 0.0000 17 F :s 0.0169 0.0000 -0.0699 0.0418 0.0230 0.0031 -0.0000 18 F :s 0.1735 0.0000 0.1448 0.1073 0.0861 0.2129 -0.0000 19 F :s 0.0990 0.0000 0.1304 0.0866 -0.0798 0.6726 -0.0000 20 F :s -1.2436 -0.0000 1.9265 -2.0233 1.0391 -3.5662 0.0000 21 F :pz -0.4632 -0.0000 -0.1564 -0.1132 -0.2635 0.3325 -0.0000 22 F :pz 0.0822 0.0000 0.2105 0.1066 -1.1341 -0.0744 0.0000 23 F :pz 0.1615 0.0000 -1.6426 0.5694 1.4597 0.1538 -0.0000 24 F :dxx 0.0081 -0.0022 0.0243 0.0048 -0.0130 0.0593 -0.0006 25 F :dyy 0.0081 0.0022 0.0243 0.0048 -0.0130 0.0593 0.0006 26 F :dzz 0.0069 -0.0000 0.0088 0.0037 -0.0030 0.0617 -0.0000 27 F :dxx 0.0866 -0.0089 0.0653 0.0940 -0.0553 0.4637 0.1952 28 F :dyy 0.0866 0.0089 0.0653 0.0940 -0.0553 0.4637 -0.1952 29 F :dzz 0.0452 0.0000 0.1054 0.0217 -0.0529 0.5763 -0.0000 30 F :fxxz -0.0026 0.0003 -0.0130 -0.0124 0.0755 0.0150 -0.0035 31 F :fyyz -0.0026 -0.0003 -0.0130 -0.0124 0.0755 0.0150 0.0035 32 F :fzzz -0.0040 -0.0000 -0.0171 -0.0056 0.0765 0.0067 0.0000 Orbital 15 1 B :s -0.0247 2 B :s -0.3119 3 B :s -1.8940 4 B :s 2.1178 5 B :pz 3.5113 6 B :pz -8.3032 7 B :pz -1.1359 8 B :dxx -0.2335 9 B :dyy -0.2335 10 B :dzz -0.3406 11 B :dxx -0.6596 12 B :dyy -0.6596 13 B :dzz -2.1806 14 B :fxxz 0.1861 15 B :fyyz 0.1861 16 B :fzzz 0.2937 17 F :s -0.3477 18 F :s -1.4695 19 F :s -0.9588 20 F :s 10.5190 21 F :pz 0.0707 22 F :pz 0.3114 23 F :pz -3.2079 24 F :dxx -0.0462 25 F :dyy -0.0462 26 F :dzz -0.0653 27 F :dxx -0.7767 28 F :dyy -0.7767 29 F :dzz -0.7792 32 F :fzzz -0.0114 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1962 -0.7461 -0.2631 0.1405 -0.2254 -4.6557 0.2293 2 B :px 0.0444 0.3176 -1.8128 0.0132 0.0923 7.1214 -0.0632 3 B :px 0.0381 -0.5498 1.3709 0.0741 -0.3866 0.6741 -0.0384 4 B :dxz -0.0266 0.0017 -0.0176 -0.0557 -0.0735 -0.0245 -0.8124 5 B :dxz -0.0261 0.0042 0.0438 1.2463 -0.6694 0.2181 0.5931 6 B :fxxx -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705 7 B :fxyy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705 8 B :fxzz -0.0125 -0.0218 0.1219 0.0253 -0.1047 -0.5086 -0.2440 9 F :px -0.9244 0.2939 0.0765 -0.2818 -0.2165 -0.0040 0.3207 10 F :px -0.0082 -0.0582 0.0207 -0.1454 -1.3208 0.1266 0.0618 11 F :px -0.0104 0.1307 0.0040 -0.3213 2.0139 -0.3817 -0.4455 12 F :dxz 0.0033 0.0022 0.0036 -0.0110 0.0144 -0.0015 0.0131 13 F :dxz 0.0174 0.0063 0.0229 0.0192 0.0172 -0.0043 0.3660 14 F :fxxx 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007 15 F :fxyy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007 16 F :fxzz -0.0017 0.0044 -0.0036 0.0098 0.0920 -0.0081 -0.0003 Orbital 8 9 10 11 1 B :px 0.0000 -0.3105 -0.3270 -0.1597 2 B :px -0.0000 0.1808 5.5438 0.1019 3 B :px 0.0000 0.2190 -0.6064 0.2030 4 B :dxz -0.0000 -0.7451 -0.0126 0.5266 5 B :dxz 0.0000 0.7322 0.1547 0.4834 6 B :fxxx -0.2041 -0.1043 -0.8723 -0.0370 7 B :fxyy 0.6123 -0.1043 -0.8723 -0.0370 8 B :fxzz 0.0000 0.6138 -0.7309 0.6418 9 F :px 0.0000 0.0448 0.0418 -0.6224 10 F :px -0.0000 -0.3345 0.0113 0.8808 11 F :px 0.0000 -0.4993 -0.2617 -0.8232 12 F :dxz -0.0000 -0.0218 0.0038 -0.0012 13 F :dxz 0.0000 -0.0140 0.0526 1.2502 14 F :fxxx -0.0012 0.0272 -0.0001 -0.0683 15 F :fxyy 0.0035 0.0272 -0.0001 -0.0683 16 F :fxzz -0.0000 0.0048 0.0030 -0.0590 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1962 -0.7461 -0.2631 0.1405 -0.2254 -4.6557 0.2293 2 B :py 0.0444 0.3176 -1.8128 0.0132 0.0923 7.1214 -0.0632 3 B :py 0.0381 -0.5498 1.3709 0.0741 -0.3866 0.6741 -0.0384 4 B :dyz -0.0266 0.0017 -0.0176 -0.0557 -0.0735 -0.0245 -0.8124 5 B :dyz -0.0261 0.0042 0.0438 1.2463 -0.6694 0.2181 0.5931 6 B :fxxy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705 7 B :fyyy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705 8 B :fyzz -0.0125 -0.0218 0.1219 0.0253 -0.1047 -0.5086 -0.2440 9 F :py -0.9244 0.2939 0.0765 -0.2818 -0.2165 -0.0040 0.3207 10 F :py -0.0082 -0.0582 0.0207 -0.1454 -1.3208 0.1266 0.0618 11 F :py -0.0104 0.1307 0.0040 -0.3213 2.0139 -0.3817 -0.4455 12 F :dyz 0.0033 0.0022 0.0036 -0.0110 0.0144 -0.0015 0.0131 13 F :dyz 0.0174 0.0063 0.0229 0.0192 0.0172 -0.0043 0.3660 14 F :fxxy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007 15 F :fyyy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007 16 F :fyzz -0.0017 0.0044 -0.0036 0.0098 0.0920 -0.0081 -0.0003 Orbital 8 9 10 11 1 B :py 0.0000 -0.3105 -0.3270 -0.1597 2 B :py -0.0000 0.1808 5.5438 0.1019 3 B :py 0.0000 0.2190 -0.6064 0.2030 4 B :dyz 0.0000 -0.7451 -0.0126 0.5266 5 B :dyz -0.0000 0.7322 0.1547 0.4834 6 B :fxxy 0.6123 -0.1043 -0.8723 -0.0370 7 B :fyyy -0.2041 -0.1043 -0.8723 -0.0370 8 B :fyzz 0.0000 0.6138 -0.7309 0.6418 9 F :py 0.0000 0.0448 0.0418 -0.6224 10 F :py -0.0000 -0.3345 0.0113 0.8808 11 F :py 0.0000 -0.4993 -0.2617 -0.8232 12 F :dyz 0.0000 -0.0218 0.0038 -0.0012 13 F :dyz -0.0000 -0.0140 0.0526 1.2502 14 F :fxxy 0.0035 0.0272 -0.0001 -0.0683 15 F :fyyy -0.0012 0.0272 -0.0001 -0.0683 16 F :fyzz -0.0000 0.0048 0.0030 -0.0590 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0495 -0.1633 1.1850 -0.0426 0.0470 0.0076 2 B :dxy -1.0233 0.1698 -0.6063 -0.1246 0.0078 0.0580 3 B :fxyz -0.0199 -0.8203 -0.1359 -0.6105 0.1276 0.1040 4 F :dxy -0.0043 0.0012 -0.0013 -0.0062 -0.0689 1.1640 5 F :dxy -0.0177 -0.3904 -0.0165 0.9704 -0.0029 -0.6184 6 F :fxyz 0.0007 0.0070 -0.0088 0.0062 1.0056 0.0730 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:24:17 2019 Host name : nazare065.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 -26.3501 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7354 In total frozen-core per symmetry-class: 2 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 : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.4722740982918197 Iter. 1: Coupled cluster CC2 energy : -124.4719548424045286 Iter. 2: Coupled cluster CC2 energy : -124.4768596569230681 Iter. 3: Coupled cluster CC2 energy : -124.4789212025050915 Iter. 4: Coupled cluster CC2 energy : -124.4788705952117311 Iter. 5: Coupled cluster CC2 energy : -124.4788710021187654 Iter. 6: Coupled cluster CC2 energy : -124.4788896034547179 Iter. 7: Coupled cluster CC2 energy : -124.4788910412975724 Iter. 8: Coupled cluster CC2 energy : -124.4788902653051252 Iter. 9: Coupled cluster CC2 energy : -124.4788902502064900 Iter. 10: Coupled cluster CC2 energy : -124.4788902859013859 Iter. 11: Coupled cluster CC2 energy : -124.4788902833649331 CC2 energy converged to within 0.10D-07 is -124.478890283365 Final 2-norm of the CC vector function: 4.90078779D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1435500202 Total MP2 energy: -124.4722740983 Total CC2 energy: -124.4788902834 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3585347774 9.7562275794 2 0.3823722195 10.4048773760 3 0.4112958612 11.1919297032 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.120355506005765 @@ 1 2 -124.096518063867734 @@ 1 3 -124.067594422159104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5348 % Double Excitation Contribution : 3.4652 % ||T1||/||T2|| : 5.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.879537 | | 1 1 | 2 3 | 56 | | -0.226697 | | 2 2 | 1 1 | 82 | | -0.231785 | | 3 3 | 1 1 | 97 | | -0.231786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.054132 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.045993 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.048981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7715 % Double Excitation Contribution : 6.2285 % ||T1||/||T2|| : 3.8801 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 | 82 | | -0.652022 | | 2 2 | 2 1 | 83 | | -0.200685 | | 3 3 | 1 1 | 97 | | 0.652029 | | 3 3 | 2 1 | 98 | | 0.200687 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.082633 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.053439 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.082633 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.053442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193671 Printed all double excitations greater than 0.049914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6989 % Double Excitation Contribution : 5.3011 % ||T1||/||T2|| : 4.2266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.744197 | | 2 2 | 1 1 | 82 | | -0.411188 | | 3 3 | 1 1 | 97 | | -0.411194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.057579 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.055065 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.092079 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.055069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.194627 Printed all double excitations greater than 0.046048 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3126174515 8.5067535840 2 0.3607431791 9.8163212477 3 0.3697428710 10.0612153205 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.166272831847564 @@ 1 2 -124.118147104262206 @@ 1 3 -124.109147412409172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3916 % Double Excitation Contribution (+/-): 0.1700 % / 0.4384 % ||T1||/||T2|| : 12.7815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.922313 | | 1 1 | 3 3 | 57 | | -0.350388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.023802 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.022456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1154 % Double Excitation Contribution (+/-): 0.9202 % / 0.9644 % ||T1||/||T2|| : 7.2153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.348254 | | 2 2 | 1 1 | 82 | | 0.612614 | | 2 2 | 2 1 | 83 | | 0.199633 | | 3 3 | 1 1 | 97 | | 0.612724 | | 3 3 | 2 1 | 98 | | 0.199662 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.056678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2641 % Double Excitation Contribution (+/-): 0.2820 % / 0.4538 % ||T1||/||T2|| : 11.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.881447 | | 2 2 | 1 1 | 82 | | -0.300858 | | 3 3 | 1 1 | 97 | | -0.301072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.018153 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.027964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017156 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2320525890 6.3144721558 2 0.4452425823 12.1156669734 3 0.4973658625 13.5340135776 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.246837694379167 @@ 2 2 -124.033647701073065 @@ 2 3 -123.981524420856900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0180 % Double Excitation Contribution : 2.9820 % ||T1||/||T2|| : 5.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.941687 | | 2 1 | 2 3 | 32 | | 0.239005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.035125 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.049965 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060206 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045535 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.037173 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5345 % Double Excitation Contribution : 3.4655 % ||T1||/||T2|| : 5.2778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.262745 | | 2 1 | 2 3 | 32 | | 0.926490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053891 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.108634 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.044925 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.040389 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.045238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3132 % Double Excitation Contribution : 6.6868 % ||T1||/||T2|| : 3.7356 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 | 46 | | 0.253548 | | 2 1 | 1 2 | 16 | | 0.874188 | | 2 1 | 2 2 | 17 | | 0.243356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.090529 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.069819 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.083080 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.054570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.193198 Printed all double excitations greater than 0.051718 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1202594862 3.2724270850 2 0.4294704226 11.6864846775 3 0.4688017688 12.7567450493 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.358630797122956 @@ 2 2 -124.049419860715346 @@ 2 3 -124.010088514559470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6853 % Double Excitation Contribution (+/-): 0.0713 % / 0.2434 % ||T1||/||T2|| : 17.7979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.920900 | | 2 1 | 2 3 | 32 | | 0.377126 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.012329 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.012603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199685 Printed all double excitations greater than 0.011220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3612 % Double Excitation Contribution (+/-): 0.1493 % / 0.4895 % ||T1||/||T2|| : 12.4713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.368654 | | 2 1 | 2 3 | 32 | | 0.898207 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.022782 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.024701 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.018854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7558 % Double Excitation Contribution (+/-): 0.6672 % / 1.5769 % ||T1||/||T2|| : 6.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.901623 | | 2 1 | 2 2 | 17 | | 0.317859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041162 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038318 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029961 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2320525890 6.3144721558 2 0.4452425823 12.1156669734 3 0.4973658625 13.5340135776 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.246837694379153 @@ 3 2 -124.033647701073065 @@ 3 3 -123.981524420856886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0180 % Double Excitation Contribution : 2.9820 % ||T1||/||T2|| : 5.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.941687 | | 3 1 | 2 3 | 32 | | 0.239005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.049965 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060206 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045535 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.035125 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.037173 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5345 % Double Excitation Contribution : 3.4655 % ||T1||/||T2|| : 5.2778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.262745 | | 3 1 | 2 3 | 32 | | 0.926490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053891 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.108634 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.044925 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.040389 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.045238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3132 % Double Excitation Contribution : 6.6868 % ||T1||/||T2|| : 3.7356 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 | 52 | | 0.253548 | | 3 1 | 1 2 | 16 | | 0.874188 | | 3 1 | 2 2 | 17 | | 0.243356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.083080 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.090529 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.069819 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.054570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.193198 Printed all double excitations greater than 0.051718 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1202594862 3.2724270850 2 0.4294704226 11.6864846775 3 0.4688017688 12.7567450493 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.358630797122942 @@ 3 2 -124.049419860715332 @@ 3 3 -124.010088514559456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6853 % Double Excitation Contribution (+/-): 0.0713 % / 0.2434 % ||T1||/||T2|| : 17.7979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.920900 | | 3 1 | 2 3 | 32 | | 0.377126 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.012329 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.012603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199685 Printed all double excitations greater than 0.011220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3612 % Double Excitation Contribution (+/-): 0.1493 % / 0.4895 % ||T1||/||T2|| : 12.4713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.368654 | | 3 1 | 2 3 | 32 | | 0.898207 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.022782 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.024701 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.018854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7558 % Double Excitation Contribution (+/-): 0.6672 % / 1.5769 % ||T1||/||T2|| : 6.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.901623 | | 3 1 | 2 2 | 17 | | 0.317859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041734 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041162 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029961 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3823720739 10.4048734132 2 0.3827650698 10.4155673768 3 0.6384094304 17.3720042947 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.096518209498072 @@ 4 2 -124.096125213554330 @@ 4 3 -123.840480852933553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4032 % Double Excitation Contribution : 7.5968 % ||T1||/||T2|| : 3.4876 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 | 34 | | 0.647251 | | 2 3 | 2 1 | 35 | | 0.199217 | | 3 2 | 1 1 | 19 | | 0.647251 | | 3 2 | 2 1 | 20 | | 0.199217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.085626 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.078432 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.085626 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.078432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192253 Printed all double excitations greater than 0.055125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0070 % Double Excitation Contribution : 6.9930 % ||T1||/||T2|| : 3.6469 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 | 34 | | -0.649195 | | 2 3 | 2 1 | 35 | | -0.199327 | | 3 2 | 1 1 | 19 | | 0.649195 | | 3 2 | 2 1 | 20 | | 0.199327 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.075353 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.075353 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.075353 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.075353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192880 Printed all double excitations greater than 0.052889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5910 % Double Excitation Contribution : 7.4090 % ||T1||/||T2|| : 3.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | -0.320135 | | 3 2 | 2 1 | 20 | | -0.320135 | | 4 1 | 1 3 | 13 | | 0.832352 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.180247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.192448 Printed all double excitations greater than 0.054439 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 3 6.28239234D-01 1.22114961D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37343128 2 0.38218183 3 0.62823923 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00122115 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3734560898 10.1622571453 2 0.3821111577 10.3977735225 3 0.6277537514 17.0820485178 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.105434193557187 @@ 4 2 -124.096779125685487 @@ 4 3 -123.851136531994428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7106 % Double Excitation Contribution (+/-): 0.6374 % / 1.6520 % ||T1||/||T2|| : 6.5330 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 | 34 | | 0.663244 | | 2 3 | 2 1 | 35 | | 0.204209 | | 3 2 | 1 1 | 19 | | 0.663244 | | 3 2 | 2 1 | 20 | | 0.204209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.036434 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.032754 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036434 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4732 % Double Excitation Contribution (+/-): 0.6656 % / 1.8612 % ||T1||/||T2|| : 6.2110 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 | 34 | | -0.664897 | | 2 3 | 2 1 | 35 | | -0.202939 | | 3 2 | 1 1 | 19 | | 0.664897 | | 3 2 | 2 1 | 20 | | 0.202939 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042261 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.034860 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.042261 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.034860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.031792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5364 % Double Excitation Contribution (+/-): 0.0832 % / 0.3804 % ||T1||/||T2|| : 14.6520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.994853 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.019809 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.018725 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.020104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013618 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4788902833649331 Iter. 1: Coupled cluster CCSD energy : -124.4735807948900543 Iter. 2: Coupled cluster CCSD energy : -124.4821517286400763 Iter. 3: Coupled cluster CCSD energy : -124.4848842483045672 Iter. 4: Coupled cluster CCSD energy : -124.4843604472690828 Iter. 5: Coupled cluster CCSD energy : -124.4844275425585352 Iter. 6: Coupled cluster CCSD energy : -124.4843839378924599 Iter. 7: Coupled cluster CCSD energy : -124.4843786209532084 Iter. 8: Coupled cluster CCSD energy : -124.4843775033532154 Iter. 9: Coupled cluster CCSD energy : -124.4843774808727801 Iter. 10: Coupled cluster CCSD energy : -124.4843770297550805 Iter. 11: Coupled cluster CCSD energy : -124.4843770280079127 CCSD energy converged to within 0.10D-07 is -124.484377028008 Final 2-norm of the CC vector function: 2.99525293D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1435500202 Total RSTAR energy: -124.4788902834 Total CCSD energy: -124.4843770280 +--------------------------------------------+ ! 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: 13665 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 0.3642907131 9.9128545584 2 0.3857164422 10.4958783055 3 0.4104340511 11.1684786560 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.120086314903560 @@ 1 2 -124.098660585783207 @@ 1 3 -124.073942976957525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0435 % Double Excitation Contribution : 4.9565 % ||T1||/||T2|| : 4.3790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.896546 | | 1 1 | 2 3 | 56 | | -0.266633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.075990 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.051466 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076186 | | 1 1 1 1 | 6 1 3 3 | 60 55 | 1825 | 0.046038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9980 % Double Excitation Contribution : 18.0020 % ||T1||/||T2|| : 2.1342 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 | 82 | | -0.601849 | | 2 2 | 2 1 | 83 | | -0.188788 | | 3 3 | 1 1 | 97 | | 0.601849 | | 3 3 | 2 1 | 98 | | 0.188788 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.190169 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.152460 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.190169 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.152460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.181105 Printed all double excitations greater than 0.084858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6725 % Double Excitation Contribution : 12.3275 % ||T1||/||T2|| : 2.6668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.233656 | | 1 1 | 2 3 | 56 | | 0.849952 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.086645 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.105128 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.168519 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.105128 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.168519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.187267 Printed all double excitations greater than 0.070221 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.3194856879 8.6936478019 2 0.3692059101 10.0466038728 3 0.3775447556 10.2735154024 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.164891340150419 @@ 1 2 -124.115171117891634 @@ 1 3 -124.106832272359867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0145 % Double Excitation Contribution (+/-): 0.1869 % / 0.7986 % ||T1||/||T2|| : 10.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.922613 | | 1 1 | 3 3 | 57 | | -0.347352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030370 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.035287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1136 % Double Excitation Contribution (+/-): 0.7150 % / 1.1714 % ||T1||/||T2|| : 7.2118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.361299 | | 2 2 | 1 1 | 82 | | 0.608316 | | 2 2 | 2 1 | 83 | | 0.199761 | | 3 3 | 1 1 | 97 | | 0.608401 | | 3 3 | 2 1 | 98 | | 0.199788 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.038242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198105 Printed all double excitations greater than 0.027469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9706 % Double Excitation Contribution (+/-): 0.2237 % / 0.8057 % ||T1||/||T2|| : 9.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.879204 | | 2 2 | 1 1 | 82 | | -0.296687 | | 3 3 | 1 1 | 97 | | -0.296875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025079 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.024736 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.022814 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.025302 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.025300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020292 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2328994084 6.3375152839 2 0.4426014968 12.0437993817 3 0.5064358754 13.7808211822 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.251477619619962 @@ 2 2 -124.041775531196095 @@ 2 3 -123.977941152646835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6286 % Double Excitation Contribution : 5.3714 % ||T1||/||T2|| : 4.1973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.928894 | | 2 1 | 2 3 | 32 | | 0.243762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087299 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.106004 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064000 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.051149 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2469 % Double Excitation Contribution : 9.7531 % ||T1||/||T2|| : 3.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.253704 | | 2 1 | 2 3 | 32 | | 0.895781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068680 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.232016 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.082268 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.076787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.189997 Printed all double excitations greater than 0.062460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9335 % Double Excitation Contribution : 10.0665 % ||T1||/||T2|| : 2.9890 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 | 46 | | 0.308755 | | 2 1 | 1 2 | 16 | | 0.839763 | | 2 1 | 2 2 | 17 | | 0.244545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.104952 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.111295 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.064918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.189667 Printed all double excitations greater than 0.063456 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1273186721 3.4645173034 2 0.4350299808 11.8377679493 3 0.4775523025 12.9948591844 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.357058355917061 @@ 2 2 -124.049347047248148 @@ 2 3 -124.006824725480755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4831 % Double Excitation Contribution (+/-): 0.0718 % / 0.4451 % ||T1||/||T2|| : 13.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.919968 | | 2 1 | 2 3 | 32 | | 0.376870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.023595 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015649 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8709 % Double Excitation Contribution (+/-): 0.1477 % / 0.9814 % ||T1||/||T2|| : 9.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.369655 | | 2 1 | 2 3 | 32 | | 0.903469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022280 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.025550 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.041467 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037322 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.037459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5243 % Double Excitation Contribution (+/-): 0.5213 % / 1.9544 % ||T1||/||T2|| : 6.2764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.903950 | | 2 1 | 2 2 | 17 | | 0.324836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.031617 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.033963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.031468 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2328994084 6.3375152839 2 0.4426014968 12.0437993817 3 0.5064358754 13.7808211822 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.251477619619948 @@ 3 2 -124.041775531196095 @@ 3 3 -123.977941152646835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6286 % Double Excitation Contribution : 5.3714 % ||T1||/||T2|| : 4.1973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.928894 | | 3 1 | 2 3 | 32 | | 0.243762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087299 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.106004 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064000 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.051149 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2469 % Double Excitation Contribution : 9.7531 % ||T1||/||T2|| : 3.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.253704 | | 3 1 | 2 3 | 32 | | 0.895781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068680 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.232016 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.082268 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.076787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.189997 Printed all double excitations greater than 0.062460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9335 % Double Excitation Contribution : 10.0665 % ||T1||/||T2|| : 2.9890 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 | 52 | | 0.308755 | | 3 1 | 1 2 | 16 | | 0.839763 | | 3 1 | 2 2 | 17 | | 0.244545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.104952 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.111295 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.064918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.189667 Printed all double excitations greater than 0.063456 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1273186721 3.4645173034 2 0.4350299808 11.8377679493 3 0.4775523025 12.9948591844 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.357058355917061 @@ 3 2 -124.049347047248133 @@ 3 3 -124.006824725480755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4831 % Double Excitation Contribution (+/-): 0.0718 % / 0.4451 % ||T1||/||T2|| : 13.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.919968 | | 3 1 | 2 3 | 32 | | 0.376870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.023595 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015649 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8709 % Double Excitation Contribution (+/-): 0.1477 % / 0.9814 % ||T1||/||T2|| : 9.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.369655 | | 3 1 | 2 3 | 32 | | 0.903469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022280 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.025550 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.041467 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037322 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.037459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5243 % Double Excitation Contribution (+/-): 0.5213 % / 1.9544 % ||T1||/||T2|| : 6.2764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.903950 | | 3 1 | 2 2 | 17 | | 0.324836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.031617 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.033963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.031468 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.3857165177 10.4958803598 2 0.3959458834 10.7742355606 3 0.4397923878 11.9673596374 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.098660510287019 @@ 4 2 -124.088431144570819 @@ 4 3 -124.044584640194344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8835 % Double Excitation Contribution : 24.1165 % ||T1||/||T2|| : 1.7739 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 | 34 | | 0.578990 | | 2 3 | 2 1 | 35 | | 0.181578 | | 3 2 | 1 1 | 19 | | 0.578990 | | 3 2 | 2 1 | 20 | | 0.181578 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.365961 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.146680 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.146680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.174222 Printed all double excitations greater than 0.098217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3718 % Double Excitation Contribution : 6.6282 % ||T1||/||T2|| : 3.7533 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 | 34 | | -0.648654 | | 2 3 | 2 1 | 35 | | -0.201738 | | 3 2 | 1 1 | 19 | | 0.648654 | | 3 2 | 2 1 | 20 | | 0.201738 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.056659 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.056659 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.056659 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.056659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193258 Printed all double excitations greater than 0.051491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1230 % Double Excitation Contribution : 74.8770 % ||T1||/||T2|| : 0.5792 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 | 34 | | -0.277052 | | 3 2 | 1 1 | 19 | | -0.277052 | | 4 1 | 1 3 | 13 | | -0.281336 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.739358 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.288827 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.288827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.100246 Printed all double excitations greater than 0.173063 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.3816105236 10.3841505759 2 0.3843438660 10.4585286054 3 0.4288226038 11.6688566306 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.102766504421268 @@ 4 2 -124.100033162048774 @@ 4 3 -124.055554424184123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7381 % Double Excitation Contribution (+/-): 0.6811 % / 10.5808 % ||T1||/||T2|| : 2.8070 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 | 34 | | -0.632219 | | 2 3 | 2 1 | 35 | | -0.197624 | | 3 2 | 1 1 | 19 | | 0.632219 | | 3 2 | 2 1 | 20 | | 0.197624 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.253269 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.105174 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.105174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.188402 Printed all double excitations greater than 0.067118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8295 % Double Excitation Contribution (+/-): 0.5572 % / 1.6132 % ||T1||/||T2|| : 6.7137 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 | 34 | | 0.661280 | | 2 3 | 2 1 | 35 | | 0.206844 | | 3 2 | 1 1 | 19 | | 0.661280 | | 3 2 | 2 1 | 20 | | 0.206844 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.006446 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | -0.007324 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.011859 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.014748 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.006968 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.007179 | | 1 2 3 1 | 7 1 1 1 | 58 1 | (-) 58 | 0.006376 | | 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.006715 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.015596 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.007377 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.015596 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.007377 | | 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.006715 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.006446 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | 0.007324 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.006968 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.011859 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.014748 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.007179 | | 3 1 1 2 | 1 19 1 1 | 1 64 | (-) 4915 | 0.006376 | | 4 1 1 1 | 5 16 2 2 | 11 43 | (-) 8111 | 0.007473 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.013090 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.018202 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.009918 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.012738 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.006782 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.008396 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027607 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.009115 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.016962 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.010587 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.012230 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.011555 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.009094 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006391 | | 4 1 1 1 | 3 19 2 2 | 9 46 | (-) 8253 | 0.008049 | | 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | 0.007495 | | 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.006433 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.009918 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.012738 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.006782 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.008396 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022297 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.008209 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.013796 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.014348 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027607 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.009115 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.016962 | | 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.007665 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.007810 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.007434 | | 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | 0.007495 | | 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.006433 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.019606 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.006512 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022297 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.008209 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.010087 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.013796 | | 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.007665 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.008727 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.010568 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.023461 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.023252 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.025199 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.020574 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.010468 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.009522 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.013684 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.007514 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.010174 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.019606 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.006512 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.008727 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.007434 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.010568 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.023461 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.023252 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.025199 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.020574 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.010468 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.009522 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.013684 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.007514 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.010174 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011566 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.014348 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.007810 | | 2 1 3 1 | 11 23 1 3 | 44 77 | (-) 9776 | 0.007473 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.013090 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.018202 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.010587 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.012230 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.011555 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.009094 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006391 | | 2 1 3 1 | 9 26 1 3 | 42 80 | (-) 9918 | 0.008049 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.010087 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.005893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7579 % Double Excitation Contribution (+/-): 0.8665 % / 40.3756 % ||T1||/||T2|| : 1.1936 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 | 34 | | -0.514845 | | 2 3 | 2 1 | 35 | | -0.155747 | | 3 2 | 1 1 | 19 | | 0.514845 | | 3 2 | 2 1 | 20 | | 0.155747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.532344 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.218241 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.218241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.153307 Printed all double excitations greater than 0.128440 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4843770280079127 Iter. 1: Coupled cluster CC3 energy : -124.4973595733042657 Iter. 2: Coupled cluster CC3 energy : -124.4967739765001937 Iter. 3: Coupled cluster CC3 energy : -124.4974034007886843 Iter. 4: Coupled cluster CC3 energy : -124.4976176902991796 Iter. 5: Coupled cluster CC3 energy : -124.4975957566495026 Iter. 6: Coupled cluster CC3 energy : -124.4975897318749674 Iter. 7: Coupled cluster CC3 energy : -124.4975918165361293 Iter. 8: Coupled cluster CC3 energy : -124.4975910697334740 Iter. 9: Coupled cluster CC3 energy : -124.4975910717696479 CC3 energy converged to within 0.10D-07 is -124.497591071770 Final 2-norm of the CC vector function: 2.88814599D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1435500202 Total RSTAR energy: -124.4843770280 Total CC3 energy: -124.4975910718 +--------------------------------------------+ ! 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: 13665 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= 0.410434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3556646064 9.6781262542 2 0.3727215564 10.1422694750 3 0.4021178834 10.9421842232 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.141926465386547 @@ 1 2 -124.124869515353836 @@ 1 3 -124.095473188358824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4545 % Double Excitation Contribution : 6.5455 % ||T1||/||T2|| : 3.7786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.896322 | | 1 1 | 2 3 | 56 | | -0.234310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.083188 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.054161 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079165 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.061313 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.054400 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.061313 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.054400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193344 Printed all double excitations greater than 0.051168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4209 % Double Excitation Contribution : 33.5791 % ||T1||/||T2|| : 1.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.164654 | | 2 2 | 1 1 | 82 | | -0.533251 | | 2 2 | 2 1 | 83 | | -0.174263 | | 3 3 | 1 1 | 97 | | 0.533251 | | 3 3 | 2 1 | 98 | | 0.174263 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.282771 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.220325 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.282771 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.220325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.162998 Printed all double excitations greater than 0.115895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7861 % Double Excitation Contribution : 19.2139 % ||T1||/||T2|| : 2.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.825158 | | 2 2 | 1 1 | 82 | | -0.186700 | | 3 3 | 1 1 | 97 | | -0.186700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.089512 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.162386 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.205889 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.162386 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.205889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.179762 Printed all double excitations greater than 0.087667 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= 0.402118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355716 9.679531 2 0.372780 10.143862 3 0.402157 10.943235 Converged root to diff. -0.000039 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.095434567033564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4597 % Double Excitation Contribution : 6.5403 % ||T1||/||T2|| : 3.7802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.896292 | | 1 1 | 2 3 | 56 | | -0.234499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.083159 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.054143 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079155 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.061264 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.054364 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.061264 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.054364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193349 Printed all double excitations greater than 0.051148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4439 % Double Excitation Contribution : 33.5561 % ||T1||/||T2|| : 1.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.164648 | | 2 2 | 1 1 | 82 | | -0.533348 | | 2 2 | 2 1 | 83 | | -0.174295 | | 3 3 | 1 1 | 97 | | 0.533348 | | 3 3 | 2 1 | 98 | | 0.174295 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.282684 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.220296 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.282684 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.220296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.163026 Printed all double excitations greater than 0.115855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7979 % Double Excitation Contribution : 19.2021 % ||T1||/||T2|| : 2.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.825086 | | 2 2 | 1 1 | 82 | | -0.186848 | | 3 3 | 1 1 | 97 | | -0.186848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.089486 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.162326 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.205843 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.162326 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.205843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.179775 Printed all double excitations greater than 0.087640 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= 0.372780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355902 9.684579 2 0.373005 10.149976 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= 0.373005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355901 9.684550 2 0.373004 10.149958 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.124586984276235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4869 % Double Excitation Contribution : 6.5131 % ||T1||/||T2|| : 3.7886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.896327 | | 1 1 | 2 3 | 56 | | -0.234797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.083098 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.054125 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079154 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.060909 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.054119 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.060909 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.054119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193377 Printed all double excitations greater than 0.051042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7495 % Double Excitation Contribution : 33.2505 % ||T1||/||T2|| : 1.4169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.163938 | | 2 2 | 1 1 | 82 | | -0.534756 | | 2 2 | 2 1 | 83 | | -0.174671 | | 3 3 | 1 1 | 97 | | 0.534756 | | 3 3 | 2 1 | 98 | | 0.174671 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.281043 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.219142 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.281043 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.219142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.163401 Printed all double excitations greater than 0.115326 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356005 9.687383 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356004 9.687371 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.141586744704171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5018 % Double Excitation Contribution : 6.4982 % ||T1||/||T2|| : 3.7933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.896308 | | 1 1 | 2 3 | 56 | | -0.235272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.083056 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.054091 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079154 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.060719 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.053987 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.060719 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.053987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193393 Printed all double excitations greater than 0.050983 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.377545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3128552120 8.5132233755 2 0.3652678283 9.9394432141 3 0.3749172626 10.2020176789 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.184735859780474 @@ 1 2 -124.132323243519096 @@ 1 3 -124.122673809192804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6906 % Double Excitation Contribution (+/-): 0.2623 % / 1.0471 % ||T1||/||T2|| : 8.6816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.925498 | | 1 1 | 3 3 | 57 | | -0.337705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031710 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.036994 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023404 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9980 % Double Excitation Contribution (+/-): 1.3388 % / 1.6632 % ||T1||/||T2|| : 5.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.370759 | | 2 2 | 1 1 | 82 | | 0.600538 | | 2 2 | 2 1 | 83 | | 0.203199 | | 3 3 | 1 1 | 97 | | 0.600606 | | 3 3 | 2 1 | 98 | | 0.203221 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6539 % Double Excitation Contribution (+/-): 0.3355 % / 1.0106 % ||T1||/||T2|| : 8.5607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.901418 | | 2 2 | 1 1 | 82 | | -0.260494 | | 3 3 | 1 1 | 97 | | -0.260660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.027411 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026172 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023572 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.027771 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.028669 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.028668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023205 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= 0.374917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312864 8.513459 2 0.365278 9.939722 3 0.374920 10.202096 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.122670925630828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6906 % Double Excitation Contribution (+/-): 0.2623 % / 1.0471 % ||T1||/||T2|| : 8.6817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.925496 | | 1 1 | 3 3 | 57 | | -0.337704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031710 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.036994 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023402 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9998 % Double Excitation Contribution (+/-): 1.3378 % / 1.6624 % ||T1||/||T2|| : 5.6861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.370897 | | 2 2 | 1 1 | 82 | | 0.600506 | | 2 2 | 2 1 | 83 | | 0.203189 | | 3 3 | 1 1 | 97 | | 0.600573 | | 3 3 | 2 1 | 98 | | 0.203211 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6541 % Double Excitation Contribution (+/-): 0.3353 % / 1.0105 % ||T1||/||T2|| : 8.5617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.901450 | | 2 2 | 1 1 | 82 | | -0.260448 | | 3 3 | 1 1 | 97 | | -0.260614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.027411 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026172 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023573 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.027758 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.028672 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.028670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023202 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= 0.365278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312911 8.514745 2 0.365302 9.940369 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.132289208884288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution (+/-): 0.2620 % / 1.0462 % ||T1||/||T2|| : 8.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.925495 | | 1 1 | 3 3 | 57 | | -0.337718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031700 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.036991 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023379 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0052 % Double Excitation Contribution (+/-): 1.3344 % / 1.6604 % ||T1||/||T2|| : 5.6913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.370824 | | 2 2 | 1 1 | 82 | | 0.600552 | | 2 2 | 2 1 | 83 | | 0.203195 | | 3 3 | 1 1 | 97 | | 0.600617 | | 3 3 | 2 1 | 98 | | 0.203216 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196982 Printed all double excitations greater than 0.034611 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313164 8.521622 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313163 8.521600 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.184428008088815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7006 % Double Excitation Contribution (+/-): 0.2599 % / 1.0395 % ||T1||/||T2|| : 8.7154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.925436 | | 1 1 | 3 3 | 57 | | -0.337993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031673 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.036968 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023167 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022798 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.506436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2303710427 6.2687149530 2 0.4365713926 11.8797118986 3 0.4911950347 13.3660968109 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.267220029098624 @@ 2 2 -124.061019679187609 @@ 2 3 -124.006396037081942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7918 % Double Excitation Contribution : 6.2082 % ||T1||/||T2|| : 3.8869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.927612 | | 2 1 | 2 3 | 32 | | 0.233763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095222 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112068 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065454 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.053038 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193692 Printed all double excitations greater than 0.049832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2533 % Double Excitation Contribution : 12.7467 % ||T1||/||T2|| : 2.6163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.236867 | | 2 1 | 2 3 | 32 | | 0.876100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077341 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.253332 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083526 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.088177 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.077636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.186819 Printed all double excitations greater than 0.071405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3241 % Double Excitation Contribution : 22.6759 % ||T1||/||T2|| : 1.8466 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 | 46 | | 0.197000 | | 2 1 | 1 2 | 16 | | 0.785485 | | 2 1 | 2 2 | 17 | | 0.236492 | | 2 1 | 2 3 | 32 | | 0.208348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.109825 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.246194 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.139386 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.128370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.175868 Printed all double excitations greater than 0.095239 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= 0.491195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230418 6.269989 2 0.436639 11.881560 3 0.491351 13.370341 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= 0.491351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230417 6.269978 2 0.436639 11.881543 3 0.491350 13.370304 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.006241426644920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7971 % Double Excitation Contribution : 6.2029 % ||T1||/||T2|| : 3.8886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.927614 | | 2 1 | 2 3 | 32 | | 0.233832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095176 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112052 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065447 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.053028 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193698 Printed all double excitations greater than 0.049811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2800 % Double Excitation Contribution : 12.7200 % ||T1||/||T2|| : 2.6195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.237088 | | 2 1 | 2 3 | 32 | | 0.876276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077255 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.253277 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083539 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.087665 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.077642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.186848 Printed all double excitations greater than 0.071330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4809 % Double Excitation Contribution : 22.5191 % ||T1||/||T2|| : 1.8549 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 | 46 | | 0.197731 | | 2 1 | 1 2 | 16 | | 0.786433 | | 2 1 | 2 2 | 17 | | 0.236704 | | 2 1 | 2 3 | 32 | | 0.207651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110116 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.244757 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.138394 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.127453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.176047 Printed all double excitations greater than 0.094908 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= 0.436639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230578 6.274345 2 0.436872 11.887889 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= 0.436872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230577 6.274329 2 0.436871 11.887866 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.060720018176113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8179 % Double Excitation Contribution : 6.1821 % ||T1||/||T2|| : 3.8956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.927634 | | 2 1 | 2 3 | 32 | | 0.234108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095012 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111951 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065412 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052991 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193719 Printed all double excitations greater than 0.049728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3845 % Double Excitation Contribution : 12.6155 % ||T1||/||T2|| : 2.6319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.237842 | | 2 1 | 2 3 | 32 | | 0.876942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077264 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.252802 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083553 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.085840 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.077652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.186959 Printed all double excitations greater than 0.071037 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231119 6.289066 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231118 6.289036 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.266473261523217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8874 % Double Excitation Contribution : 6.1126 % ||T1||/||T2|| : 3.9191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.927721 | | 2 1 | 2 3 | 32 | | 0.234990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094442 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111623 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065298 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052805 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193791 Printed all double excitations greater than 0.049448 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.477552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1276770364 3.4742688931 2 0.4304520787 11.7131968981 3 0.4642049478 12.6316591870 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.369914035338851 @@ 2 2 -124.067138993045631 @@ 2 3 -124.033386123960938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3522 % Double Excitation Contribution (+/-): 0.0944 % / 0.5534 % ||T1||/||T2|| : 12.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.922178 | | 2 1 | 2 3 | 32 | | 0.370189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026688 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4847 % Double Excitation Contribution (+/-): 0.2196 % / 1.2957 % ||T1||/||T2|| : 8.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.358467 | | 2 1 | 2 3 | 32 | | 0.911268 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037873 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.045069 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038186 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.039152 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4869 % Double Excitation Contribution (+/-): 2.3673 % / 7.1458 % ||T1||/||T2|| : 3.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.879976 | | 2 1 | 2 2 | 17 | | 0.319206 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.110360 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.130996 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.138610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.190249 Printed all double excitations greater than 0.061687 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= 0.464205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127694 3.474738 2 0.430499 11.714478 3 0.464383 12.636500 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= 0.464383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127694 3.474734 2 0.430499 11.714468 3 0.464383 12.636508 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 -124.033207915220771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3525 % Double Excitation Contribution (+/-): 0.0943 % / 0.5532 % ||T1||/||T2|| : 12.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.922164 | | 2 1 | 2 3 | 32 | | 0.370227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026692 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4876 % Double Excitation Contribution (+/-): 0.2191 % / 1.2933 % ||T1||/||T2|| : 8.0697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.358602 | | 2 1 | 2 3 | 32 | | 0.911170 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037823 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.045075 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038176 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.039151 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6898 % Double Excitation Contribution (+/-): 2.3105 % / 6.9997 % ||T1||/||T2|| : 3.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.880850 | | 2 1 | 2 2 | 17 | | 0.319563 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.108407 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.129100 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.136188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190462 Printed all double excitations greater than 0.061025 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= 0.430499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127747 3.476160 2 0.430632 11.718087 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= 0.430632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127746 3.476157 2 0.430632 11.718080 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.066959524600847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3541 % Double Excitation Contribution (+/-): 0.0940 % / 0.5519 % ||T1||/||T2|| : 12.4024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.922125 | | 2 1 | 2 3 | 32 | | 0.370343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026671 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4968 % Double Excitation Contribution (+/-): 0.2172 % / 1.2860 % ||T1||/||T2|| : 8.0946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.358902 | | 2 1 | 2 3 | 32 | | 0.911064 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.037555 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.045011 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038147 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.039129 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.024827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024521 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128151 3.487166 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128151 3.487158 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.369440358230406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3691 % Double Excitation Contribution (+/-): 0.0914 % / 0.5395 % ||T1||/||T2|| : 12.5499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.921835 | | 2 1 | 2 3 | 32 | | 0.371201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026416 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015886 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.506436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2303710427 6.2687149530 2 0.4365713926 11.8797118986 3 0.4911950347 13.3660968109 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.267220029098624 @@ 3 2 -124.061019679187595 @@ 3 3 -124.006396037081942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7918 % Double Excitation Contribution : 6.2082 % ||T1||/||T2|| : 3.8869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.927612 | | 3 1 | 2 3 | 32 | | 0.233763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095222 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112068 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065454 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.053038 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193692 Printed all double excitations greater than 0.049832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2533 % Double Excitation Contribution : 12.7467 % ||T1||/||T2|| : 2.6163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.236867 | | 3 1 | 2 3 | 32 | | 0.876100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077341 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.253332 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083526 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.088177 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.077636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.186819 Printed all double excitations greater than 0.071405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3241 % Double Excitation Contribution : 22.6759 % ||T1||/||T2|| : 1.8466 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 | 52 | | 0.197000 | | 3 1 | 1 2 | 16 | | 0.785485 | | 3 1 | 2 2 | 17 | | 0.236492 | | 3 1 | 2 3 | 32 | | 0.208348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.109825 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.139386 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.246194 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.128370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.175868 Printed all double excitations greater than 0.095239 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= 0.491195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230418 6.269989 2 0.436639 11.881560 3 0.491351 13.370341 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= 0.491351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230417 6.269978 2 0.436639 11.881543 3 0.491350 13.370304 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.006241426644920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7971 % Double Excitation Contribution : 6.2029 % ||T1||/||T2|| : 3.8886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.927614 | | 3 1 | 2 3 | 32 | | 0.233832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095176 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.112052 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065447 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.053028 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193698 Printed all double excitations greater than 0.049811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2800 % Double Excitation Contribution : 12.7200 % ||T1||/||T2|| : 2.6195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.237088 | | 3 1 | 2 3 | 32 | | 0.876276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077255 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.253277 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083539 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.087665 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.077642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.186848 Printed all double excitations greater than 0.071330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4809 % Double Excitation Contribution : 22.5191 % ||T1||/||T2|| : 1.8549 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 | 52 | | 0.197731 | | 3 1 | 1 2 | 16 | | 0.786433 | | 3 1 | 2 2 | 17 | | 0.236704 | | 3 1 | 2 3 | 32 | | 0.207651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110116 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.138394 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.244757 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.127453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.176047 Printed all double excitations greater than 0.094908 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= 0.436639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230578 6.274345 2 0.436872 11.887889 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= 0.436872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230577 6.274329 2 0.436871 11.887866 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.060720018176099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8179 % Double Excitation Contribution : 6.1821 % ||T1||/||T2|| : 3.8956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.927634 | | 3 1 | 2 3 | 32 | | 0.234108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095012 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111951 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065412 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052991 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.193719 Printed all double excitations greater than 0.049728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3845 % Double Excitation Contribution : 12.6155 % ||T1||/||T2|| : 2.6319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.237842 | | 3 1 | 2 3 | 32 | | 0.876942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.077264 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.252802 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.083553 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.085840 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.077652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.186959 Printed all double excitations greater than 0.071037 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231119 6.289066 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231118 6.289036 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.266473261523217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8874 % Double Excitation Contribution : 6.1126 % ||T1||/||T2|| : 3.9191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.927721 | | 3 1 | 2 3 | 32 | | 0.234990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094442 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.111623 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065298 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052805 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193791 Printed all double excitations greater than 0.049448 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.477552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1276770364 3.4742688931 2 0.4304520787 11.7131968981 3 0.4642049478 12.6316591870 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.369914035338851 @@ 3 2 -124.067138993045603 @@ 3 3 -124.033386123960938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3522 % Double Excitation Contribution (+/-): 0.0944 % / 0.5534 % ||T1||/||T2|| : 12.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.922178 | | 3 1 | 2 3 | 32 | | 0.370189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026688 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4847 % Double Excitation Contribution (+/-): 0.2196 % / 1.2957 % ||T1||/||T2|| : 8.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.358467 | | 3 1 | 2 3 | 32 | | 0.911268 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025109 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037873 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.045069 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038186 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.039152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4869 % Double Excitation Contribution (+/-): 2.3673 % / 7.1458 % ||T1||/||T2|| : 3.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.879976 | | 3 1 | 2 2 | 17 | | 0.319206 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.130996 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.110360 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.138610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.190249 Printed all double excitations greater than 0.061687 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= 0.464205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127694 3.474738 2 0.430499 11.714478 3 0.464383 12.636500 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= 0.464383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127694 3.474734 2 0.430499 11.714468 3 0.464383 12.636508 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 -124.033207915220771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3525 % Double Excitation Contribution (+/-): 0.0943 % / 0.5532 % ||T1||/||T2|| : 12.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.922164 | | 3 1 | 2 3 | 32 | | 0.370227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026692 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4876 % Double Excitation Contribution (+/-): 0.2191 % / 1.2933 % ||T1||/||T2|| : 8.0697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.358602 | | 3 1 | 2 3 | 32 | | 0.911170 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025031 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037823 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.045075 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038176 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.039151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6898 % Double Excitation Contribution (+/-): 2.3105 % / 6.9997 % ||T1||/||T2|| : 3.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.880850 | | 3 1 | 2 2 | 17 | | 0.319563 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.129100 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.108407 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.136188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190462 Printed all double excitations greater than 0.061025 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= 0.430499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127747 3.476160 2 0.430632 11.718087 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= 0.430632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127746 3.476157 2 0.430632 11.718080 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.066959524600833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3541 % Double Excitation Contribution (+/-): 0.0940 % / 0.5519 % ||T1||/||T2|| : 12.4024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.922125 | | 3 1 | 2 3 | 32 | | 0.370343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026671 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4968 % Double Excitation Contribution (+/-): 0.2172 % / 1.2860 % ||T1||/||T2|| : 8.0946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.358902 | | 3 1 | 2 3 | 32 | | 0.911064 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.024827 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.037555 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.045011 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038147 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.039129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024521 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128151 3.487166 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128151 3.487158 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.369440358230406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3691 % Double Excitation Contribution (+/-): 0.0914 % / 0.5395 % ||T1||/||T2|| : 12.5499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.921835 | | 3 1 | 2 3 | 32 | | 0.371201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026416 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015886 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.439792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3724907729 10.1359895374 2 0.3880951334 10.5606057845 3 0.4122693766 11.2184204053 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.125100298821451 @@ 4 2 -124.109495938385777 @@ 4 3 -124.085321695144884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.2609 % Double Excitation Contribution : 43.7391 % ||T1||/||T2|| : 1.1341 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 | 34 | | 0.490628 | | 2 3 | 2 1 | 35 | | 0.160444 | | 3 2 | 1 1 | 19 | | 0.490628 | | 3 2 | 2 1 | 20 | | 0.160444 | | 4 1 | 1 3 | 13 | | -0.152323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.524100 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.204085 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.204085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.150015 Printed all double excitations greater than 0.132271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0227 % Double Excitation Contribution : 10.9773 % ||T1||/||T2|| : 2.8478 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 | 34 | | -0.630990 | | 2 3 | 2 1 | 35 | | -0.205124 | | 3 2 | 1 1 | 19 | | 0.630990 | | 3 2 | 2 1 | 20 | | 0.205124 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.086301 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.086301 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.086301 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.086301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.188704 Printed all double excitations greater than 0.066264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8044 % Double Excitation Contribution : 61.1956 % ||T1||/||T2|| : 0.7963 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 | 34 | | -0.392365 | | 2 3 | 2 1 | 35 | | -0.126985 | | 3 2 | 1 1 | 19 | | -0.392365 | | 3 2 | 2 1 | 20 | | -0.126985 | | 4 1 | 1 3 | 13 | | -0.206482 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.650218 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.247227 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.247227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.124586 Printed all double excitations greater than 0.156455 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= 0.412269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372705 10.141819 2 0.388210 10.563744 3 0.412537 11.225699 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= 0.412537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372703 10.141771 2 0.388210 10.563721 3 0.412534 11.225631 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.085056698262676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5489 % Double Excitation Contribution : 43.4511 % ||T1||/||T2|| : 1.1408 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 | 34 | | 0.492010 | | 2 3 | 2 1 | 35 | | 0.160836 | | 3 2 | 1 1 | 19 | | 0.492010 | | 3 2 | 2 1 | 20 | | 0.160836 | | 4 1 | 1 3 | 13 | | -0.151960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.522053 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.203385 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.203385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.150398 Printed all double excitations greater than 0.131835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0933 % Double Excitation Contribution : 10.9067 % ||T1||/||T2|| : 2.8581 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 | 34 | | -0.631265 | | 2 3 | 2 1 | 35 | | -0.205122 | | 3 2 | 1 1 | 19 | | 0.631265 | | 3 2 | 2 1 | 20 | | 0.205122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.085807 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.085807 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.085807 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.085807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.188778 Printed all double excitations greater than 0.066051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6324 % Double Excitation Contribution : 61.3676 % ||T1||/||T2|| : 0.7934 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 | 34 | | -0.391215 | | 2 3 | 2 1 | 35 | | -0.126518 | | 3 2 | 1 1 | 19 | | -0.391215 | | 3 2 | 2 1 | 20 | | -0.126518 | | 4 1 | 1 3 | 13 | | -0.207276 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.651581 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.247853 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.247853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.124310 Printed all double excitations greater than 0.156675 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= 0.388210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372889 10.146837 2 0.388313 10.566524 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= 0.388313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372889 10.146818 2 0.388312 10.566515 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.109278763307572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.7951 % Double Excitation Contribution : 43.2049 % ||T1||/||T2|| : 1.1465 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 | 34 | | 0.493201 | | 2 3 | 2 1 | 35 | | 0.161139 | | 3 2 | 1 1 | 19 | | 0.493201 | | 3 2 | 2 1 | 20 | | 0.161139 | | 4 1 | 1 3 | 13 | | -0.151631 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.520297 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.202794 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.202794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.150725 Printed all double excitations greater than 0.131461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1545 % Double Excitation Contribution : 10.8455 % ||T1||/||T2|| : 2.8671 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 | 34 | | -0.631508 | | 2 3 | 2 1 | 35 | | -0.205102 | | 3 2 | 1 1 | 19 | | 0.631508 | | 3 2 | 2 1 | 20 | | 0.205102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.085397 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.085397 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.085397 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.085397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.188843 Printed all double excitations greater than 0.065865 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373005 10.149970 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373004 10.149950 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.124587262062249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.9428 % Double Excitation Contribution : 43.0572 % ||T1||/||T2|| : 1.1500 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 | 34 | | 0.493910 | | 2 3 | 2 1 | 35 | | 0.161323 | | 3 2 | 1 1 | 19 | | 0.493910 | | 3 2 | 2 1 | 20 | | 0.161323 | | 4 1 | 1 3 | 13 | | -0.151455 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.519247 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.202440 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.202440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.150921 Printed all double excitations greater than 0.131236 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.428823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3620292727 9.8513176341 2 0.3785262612 10.3002235282 3 0.4007853196 10.9059233161 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.135561799092855 @@ 4 2 -124.119064810529977 @@ 4 3 -124.096805752215957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.2869 % Double Excitation Contribution (+/-): 1.6028 % / 34.1103 % ||T1||/||T2|| : 1.3417 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 | 34 | | -0.536462 | | 2 3 | 2 1 | 35 | | -0.174158 | | 3 2 | 1 1 | 19 | | 0.536462 | | 3 2 | 2 1 | 20 | | 0.174158 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.481442 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.196550 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.196550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.160358 Printed all double excitations greater than 0.119521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3733 % Double Excitation Contribution (+/-): 0.8910 % / 2.7356 % ||T1||/||T2|| : 5.1550 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 | 34 | | 0.654189 | | 2 3 | 2 1 | 35 | | 0.212368 | | 3 2 | 1 1 | 19 | | 0.654189 | | 3 2 | 2 1 | 20 | | 0.212368 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.043097 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.043097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4507 % Double Excitation Contribution (+/-): 1.1100 % / 14.4393 % ||T1||/||T2|| : 2.3305 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 | 34 | | -0.614603 | | 2 3 | 2 1 | 35 | | -0.198107 | | 3 2 | 1 1 | 19 | | 0.614603 | | 3 2 | 2 1 | 20 | | 0.198107 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.285735 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.115141 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.115141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.183794 Printed all double excitations greater than 0.078865 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362351 9.860073 2 0.378615 10.302627 3 0.401029 10.912543 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362349 9.860021 2 0.378616 10.302666 3 0.401028 10.912528 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.096563019804648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.7213 % Double Excitation Contribution (+/-): 1.5843 % / 33.6943 % ||T1||/||T2|| : 1.3545 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 | 34 | | -0.538282 | | 2 3 | 2 1 | 35 | | -0.174706 | | 3 2 | 1 1 | 19 | | 0.538282 | | 3 2 | 2 1 | 20 | | 0.174706 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.478341 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.195353 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.195353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.160899 Printed all double excitations greater than 0.118792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3975 % Double Excitation Contribution (+/-): 0.8855 % / 2.7170 % ||T1||/||T2|| : 5.1728 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 | 34 | | 0.654298 | | 2 3 | 2 1 | 35 | | 0.212312 | | 3 2 | 1 1 | 19 | | 0.654298 | | 3 2 | 2 1 | 20 | | 0.212312 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042830 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.042830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3080 % Double Excitation Contribution (+/-): 1.1058 % / 14.5863 % ||T1||/||T2|| : 2.3179 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 | 34 | | -0.614116 | | 2 3 | 2 1 | 35 | | -0.197826 | | 3 2 | 1 1 | 19 | | 0.614116 | | 3 2 | 2 1 | 20 | | 0.197826 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.287947 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.116079 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.116079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.183639 Printed all double excitations greater than 0.079226 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362600 9.866847 2 0.378676 10.304305 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.118914826572308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.0590 % Double Excitation Contribution (+/-): 1.5696 % / 33.3714 % ||T1||/||T2|| : 1.3645 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 | 34 | | -0.539700 | | 2 3 | 2 1 | 35 | | -0.175103 | | 3 2 | 1 1 | 19 | | 0.539700 | | 3 2 | 2 1 | 20 | | 0.175103 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.475921 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.194419 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.194419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.161318 Printed all double excitations greater than 0.118222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4153 % Double Excitation Contribution (+/-): 0.8818 % / 2.7029 % ||T1||/||T2|| : 5.1861 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 | 34 | | 0.654374 | | 2 3 | 2 1 | 35 | | 0.212283 | | 3 2 | 1 1 | 19 | | 0.654374 | | 3 2 | 2 1 | 20 | | 0.212283 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042624 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.042624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196383 Printed all double excitations greater than 0.037867 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362773 9.871563 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362773 9.871561 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.134817865962816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.2963 % Double Excitation Contribution (+/-): 1.5593 % / 33.1444 % ||T1||/||T2|| : 1.3717 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 | 34 | | -0.540697 | | 2 3 | 2 1 | 35 | | -0.175381 | | 3 2 | 1 1 | 19 | | 0.540697 | | 3 2 | 2 1 | 20 | | 0.175381 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.474213 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.193760 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.193760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.161612 Printed all double excitations greater than 0.117820 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1435500202 Total MP2 energy: -124.4722740983 Total CC2 energy: -124.4788902834 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3585348 | 9.75623 | 78689.287 | 96.53 | | ^1A1 | 2 | 0.3823722 | 10.40488 | 83921.001 | 93.77 | | ^1A1 | 3 | 0.4112959 | 11.19193 | 90269.007 | 94.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3126175 | 8.50675 | 68611.599 | 99.39 | | ^3A1 | 2 | 0.3607432 | 9.81632 | 79173.976 | 98.12 | | ^3A1 | 3 | 0.3697429 | 10.06122 | 81149.180 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2320526 | 6.31447 | 50929.656 | 97.02 | | ^1B1 | 2 | 0.4452426 | 12.11567 | 97719.451 | 96.53 | | ^1B1 | 3 | 0.4973659 | 13.53401 | 109159.188 | 93.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1202595 | 3.27243 | 26393.906 | 99.69 | | ^3B1 | 2 | 0.4294704 | 11.68648 | 94257.862 | 99.36 | | ^3B1 | 3 | 0.4688018 | 12.75675 | 102890.094 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2320526 | 6.31447 | 50929.656 | 97.02 | | ^1B2 | 2 | 0.4452426 | 12.11567 | 97719.451 | 96.53 | | ^1B2 | 3 | 0.4973659 | 13.53401 | 109159.188 | 93.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1202595 | 3.27243 | 26393.906 | 99.69 | | ^3B2 | 2 | 0.4294704 | 11.68648 | 94257.862 | 99.36 | | ^3B2 | 3 | 0.4688018 | 12.75675 | 102890.094 | 97.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3823721 | 10.40487 | 83920.969 | 92.40 | | ^1A2 | 2 | 0.3827651 | 10.41557 | 84007.222 | 93.01 | | ^1A2 | 3 | 0.6384094 | 17.37200 | 140114.673 | 92.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3734561 | 10.16226 | 81964.137 | 97.71 | | ^3A2 | 2 | 0.3821112 | 10.39777 | 83863.705 | 97.47 | | ^3A2 | 3 | 0.6277538 | 17.08205 | 137776.022 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1203555060 2 ^1A1 -124.0965180639 3 ^1A1 -124.0675944222 1 ^3A1 -124.1662728318 2 ^3A1 -124.1181471043 3 ^3A1 -124.1091474124 1 ^1B1 -124.2468376944 2 ^1B1 -124.0336477011 3 ^1B1 -123.9815244209 1 ^3B1 -124.3586307971 2 ^3B1 -124.0494198607 3 ^3B1 -124.0100885146 1 ^1B2 -124.2468376944 2 ^1B2 -124.0336477011 3 ^1B2 -123.9815244209 1 ^3B2 -124.3586307971 2 ^3B2 -124.0494198607 3 ^3B2 -124.0100885146 1 ^1A2 -124.0965182095 2 ^1A2 -124.0961252136 3 ^1A2 -123.8404808529 1 ^3A2 -124.1054341936 2 ^3A2 -124.0967791257 3 ^3A2 -123.8511365320 Total SCF energy: -124.1435500202 Total RSTAR energy: -124.4788902834 Total CCSD energy: -124.4843770280 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3642907 | 9.91285 | 79952.569 | 95.04 | | ^1A1 | 2 | 0.3857164 | 10.49588 | 84654.973 | 82.00 | | ^1A1 | 3 | 0.4104341 | 11.16848 | 90079.861 | 87.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3194857 | 8.69365 | 70119.003 | 99.01 | | ^3A1 | 2 | 0.3692059 | 10.04660 | 81031.330 | 98.11 | | ^3A1 | 3 | 0.3775448 | 10.27352 | 82861.495 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2328994 | 6.33752 | 51115.511 | 94.63 | | ^1B1 | 2 | 0.4426015 | 12.04380 | 97139.799 | 90.25 | | ^1B1 | 3 | 0.5064359 | 13.78082 | 111149.826 | 89.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1273187 | 3.46452 | 27943.218 | 99.48 | | ^3B1 | 2 | 0.4350300 | 11.83777 | 95478.044 | 98.87 | | ^3B1 | 3 | 0.4775523 | 12.99486 | 104810.615 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2328994 | 6.33752 | 51115.511 | 94.63 | | ^1B2 | 2 | 0.4426015 | 12.04380 | 97139.799 | 90.25 | | ^1B2 | 3 | 0.5064359 | 13.78082 | 111149.826 | 89.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1273187 | 3.46452 | 27943.218 | 99.48 | | ^3B2 | 2 | 0.4350300 | 11.83777 | 95478.044 | 98.87 | | ^3B2 | 3 | 0.4775523 | 12.99486 | 104810.615 | 97.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3857165 | 10.49588 | 84654.990 | 75.88 | | ^1A2 | 2 | 0.3959459 | 10.77424 | 86900.076 | 93.37 | | ^1A2 | 3 | 0.4397924 | 11.96736 | 96523.271 | 25.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3816105 | 10.38415 | 83753.828 | 88.74 | | ^3A2 | 2 | 0.3843439 | 10.45853 | 84353.728 | 97.83 | | ^3A2 | 3 | 0.4288226 | 11.66886 | 94115.682 | 58.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1200863149 2 ^1A1 -124.0986605858 3 ^1A1 -124.0739429770 1 ^3A1 -124.1648913402 2 ^3A1 -124.1151711179 3 ^3A1 -124.1068322724 1 ^1B1 -124.2514776196 2 ^1B1 -124.0417755312 3 ^1B1 -123.9779411526 1 ^3B1 -124.3570583559 2 ^3B1 -124.0493470472 3 ^3B1 -124.0068247255 1 ^1B2 -124.2514776196 2 ^1B2 -124.0417755312 3 ^1B2 -123.9779411526 1 ^3B2 -124.3570583559 2 ^3B2 -124.0493470472 3 ^3B2 -124.0068247255 1 ^1A2 -124.0986605103 2 ^1A2 -124.0884311446 3 ^1A2 -124.0445846402 1 ^3A2 -124.1027665044 2 ^3A2 -124.1000331620 3 ^3A2 -124.0555544242 Total SCF energy: -124.1435500202 Total RSTAR energy: -124.4843770280 Total CC3 energy: -124.4975910718 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3560043 | 9.68737 | 78133.918 | 93.50 | | ^1A1 | 2 | 0.3730041 | 10.14996 | 81864.934 | 66.75 | | ^1A1 | 3 | 0.4021565 | 10.94324 | 88263.150 | 80.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3131631 | 8.52160 | 68731.347 | 98.70 | | ^3A1 | 2 | 0.3653019 | 9.94037 | 80174.491 | 97.01 | | ^3A1 | 3 | 0.3749201 | 10.20210 | 82285.460 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2311178 | 6.28904 | 50724.496 | 93.89 | | ^1B1 | 2 | 0.4368711 | 11.88787 | 95882.113 | 87.38 | | ^1B1 | 3 | 0.4913496 | 13.37030 | 107838.781 | 77.48 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1281507 | 3.48716 | 28125.830 | 99.37 | | ^3B1 | 2 | 0.4306315 | 11.71808 | 94512.699 | 98.50 | | ^3B1 | 3 | 0.4643832 | 12.63651 | 101920.321 | 90.69 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2311178 | 6.28904 | 50724.496 | 93.89 | | ^1B2 | 2 | 0.4368711 | 11.88787 | 95882.113 | 87.38 | | ^1B2 | 3 | 0.4913496 | 13.37030 | 107838.781 | 77.48 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1281507 | 3.48716 | 28125.830 | 99.37 | | ^3B2 | 2 | 0.4306315 | 11.71808 | 94512.699 | 98.50 | | ^3B2 | 3 | 0.4643832 | 12.63651 | 101920.321 | 90.69 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3730038 | 10.14995 | 81864.873 | 56.94 | | ^1A2 | 2 | 0.3883123 | 10.56652 | 85224.700 | 89.15 | | ^1A2 | 3 | 0.4125344 | 11.22563 | 90540.829 | 38.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3627732 | 9.87156 | 79619.515 | 65.30 | | ^3A2 | 2 | 0.3786762 | 10.30430 | 83109.829 | 96.42 | | ^3A2 | 3 | 0.4010281 | 10.91253 | 88015.483 | 84.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1415867447 2 ^1A1 -124.1245869843 3 ^1A1 -124.0954345670 1 ^3A1 -124.1844280081 2 ^3A1 -124.1322892089 3 ^3A1 -124.1226709256 1 ^1B1 -124.2664732615 2 ^1B1 -124.0607200182 3 ^1B1 -124.0062414266 1 ^3B1 -124.3694403582 2 ^3B1 -124.0669595246 3 ^3B1 -124.0332079152 1 ^1B2 -124.2664732615 2 ^1B2 -124.0607200182 3 ^1B2 -124.0062414266 1 ^3B2 -124.3694403582 2 ^3B2 -124.0669595246 3 ^3B2 -124.0332079152 1 ^1A2 -124.1245872621 2 ^1A2 -124.1092787633 3 ^1A2 -124.0850566983 1 ^3A2 -124.1348178660 2 ^3A2 -124.1189148266 3 ^3A2 -124.0965630198 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 13765.552 1424.628 Date and time (Linux) : Wed Oct 9 16:48:01 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 49 minutes 27 seconds Total wall time used in DALTON: 23 minutes 45 seconds Date and time (Linux) : Wed Oct 9 16:48:01 2019 Host name : nazare065.cluster