************************************************************************ *************** 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 16:44:30 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.45848472 Isotope 1 3 : 0.00000000 0.00000000 -1.24151528 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2415152826 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4584847174 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.146610 0.000000 1.000000 0.000000 IC 4.146610 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 121877.64 MHz ( 4.065401 cm-1) @ Nuclear repulsion energy : 15.882352941176 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li dxy 11 30 F dxy 26 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 0.40181661 1.02131588 3.40674308 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 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 -26.384308 -2.803808 -1.427594 -0.588694 -0.179692 -0.105105 Huckel EWMO eigenvalues for symmetry : 2 -0.743868 -0.116132 Huckel EWMO eigenvalues for symmetry : 3 -0.743868 -0.116132 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:44:30 2019 Host name : nazare063.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 12 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 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 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -106.118573037 1.66D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.948641 @ MULPOP Li 0.57; F -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.243472451 5.05D-01 -1.25D-01 4 1 1 0 Virial theorem: -V/T = 1.970835 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.264509608 2.04D-01 -2.10D-02 4 1 1 0 Virial theorem: -V/T = 1.964002 @ MULPOP Li 0.60; F -0.60; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.271044158 8.09D-02 -6.53D-03 4 1 1 0 Virial theorem: -V/T = 1.967323 @ MULPOP Li 0.58; F -0.58; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.272783595 2.48D-02 -1.74D-03 4 1 1 0 Virial theorem: -V/T = 1.967144 @ MULPOP Li 0.57; F -0.57; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.273008140 6.16D-03 -2.25D-04 4 1 1 0 Virial theorem: -V/T = 1.967155 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 7 -106.273019534 1.69D-03 -1.14D-05 4 1 1 0 Virial theorem: -V/T = 1.967224 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 8 -106.273020091 2.62D-04 -5.57D-07 4 1 1 0 Virial theorem: -V/T = 1.967216 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 9 -106.273020107 3.22D-05 -1.57D-08 4 1 1 0 Virial theorem: -V/T = 1.967216 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 10 -106.273020107 9.50D-06 -1.75D-10 4 1 1 0 Virial theorem: -V/T = 1.967216 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 11 -106.273020107 2.05D-06 -8.31D-12 4 1 1 0 Virial theorem: -V/T = 1.967216 @ MULPOP Li 0.57; F -0.57; ----------------------------------------------------------------------------- @ 12 -106.273020107 3.37D-07 -3.98D-13 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -106.273020107044 3.37D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.10775836 -2.57330566 -1.36336336 -0.43491080 0.01662505 0.08088388 0.15411368 0.34442415 0.37943485 0.48541204 0.78716506 2.01290682 2.50686295 4.05038099 4.29235670 8.24662982 2 B1 -0.59127001 0.05438871 0.24898479 0.43898789 1.82486385 3.96313251 3 B2 -0.59127001 0.05438871 0.24898479 0.43898789 1.82486385 3.96313251 4 A2 0.37943485 4.05038099 E(LUMO) : 0.01662505 au (symmetry 1) - E(HOMO) : -0.43491080 au (symmetry 1) ------------------------------------------ gap : 0.45153585 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.036 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.273020107044 @ Nuclear repulsion: 15.882352941176 @ Electronic energy: -122.155373048221 @ Final gradient norm: 0.000000336727 Date and time (Linux) : Wed Oct 9 16:44:30 2019 Host name : nazare063.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 Li :s -0.0006 -0.8969 -0.4481 0.5927 0.1481 -0.2370 0.1181 2 Li :s -0.0020 0.0233 -0.0790 0.4101 0.0358 -0.3250 0.7312 3 Li :s 0.0002 0.0047 -0.0156 0.1238 -0.9481 0.7411 -1.4229 4 Li :pz -0.0006 -0.0039 0.0679 -0.1617 0.0364 -0.3166 -0.7629 5 Li :pz 0.0002 0.0023 -0.0223 0.1156 0.5574 0.9787 0.4209 6 Li :dxx 0.0003 -0.0056 0.0270 -0.1124 0.0275 0.0620 0.2085 7 Li :dyy 0.0003 -0.0056 0.0270 -0.1124 0.0275 0.0620 0.2085 8 Li :dzz 0.0002 -0.0060 0.0313 -0.0674 0.0263 -0.0618 0.2505 9 F :s -1.0010 0.0047 -0.0025 -0.0228 -0.0084 -0.0042 -0.0191 10 F :s -0.0069 -0.2497 0.9482 -0.1538 -0.0002 -0.0752 -0.0637 11 F :s 0.0037 0.0738 0.0245 0.0668 0.0963 0.0744 0.2717 12 F :pz 0.0007 0.1637 0.0179 1.0661 0.0961 -0.1543 -0.0132 13 F :pz -0.0005 -0.0617 -0.0087 -0.0132 -0.0306 0.0149 -0.1759 16 F :dzz 0.0007 -0.0124 0.0055 -0.0141 0.0018 -0.0023 -0.0030 Orbital 8 9 10 11 12 13 14 1 Li :s 0.4386 0.0000 -0.3901 -1.6355 0.9315 1.8292 0.0000 2 Li :s 0.7487 0.0000 -0.8617 -5.3105 1.8619 3.8519 0.0000 3 Li :s -0.6546 -0.0000 0.5732 -0.0915 -0.0224 -0.4492 0.0000 4 Li :pz 0.8359 0.0000 -1.3074 -0.5821 -0.5375 0.8861 0.0000 5 Li :pz -0.4704 -0.0000 0.4634 0.2368 0.0907 -0.3202 -0.0000 6 Li :dxx 0.2478 -0.4995 0.2078 1.3464 -0.3462 -0.7010 0.0404 7 Li :dyy 0.2478 0.4995 0.2078 1.3464 -0.3462 -0.7010 -0.0404 8 Li :dzz -0.3306 0.0000 -0.6925 1.2039 -0.8084 -0.5927 -0.0000 9 F :s -0.0144 -0.0000 -0.0515 -0.0082 -0.1705 0.7367 -0.0000 10 F :s -0.2444 -0.0000 0.1150 0.1123 -0.7600 2.9254 -0.0000 11 F :s -0.1221 -0.0000 1.1371 0.8242 1.0678 -4.9502 -0.0000 12 F :pz 0.2048 -0.0000 0.1452 -0.1262 -1.3017 -0.2901 -0.0000 13 F :pz 0.0502 0.0000 0.2803 -0.1300 2.2475 0.8391 0.0000 14 F :dxx -0.0022 -0.0061 -0.0160 -0.0042 -0.0633 0.1047 -0.5011 15 F :dyy -0.0022 0.0061 -0.0160 -0.0042 -0.0633 0.1047 0.5011 16 F :dzz -0.0079 0.0000 -0.0170 0.0064 0.0106 0.2237 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1541 0.1636 1.2564 0.7999 -0.7148 0.1295 2 Li :px 0.0397 -1.0886 -0.6903 -0.3058 0.2377 -0.0686 3 Li :dxz -0.0173 0.0859 -0.3341 1.1277 -0.4559 -0.0006 4 F :px -0.8968 0.0875 -0.2369 -0.2676 -1.4205 0.0748 5 F :px -0.0518 -0.0329 -0.1269 -0.5002 2.1721 -0.1030 6 F :dxz 0.0262 -0.0013 -0.0003 0.0128 0.0171 1.0025 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1541 0.1636 1.2564 0.7999 -0.7148 0.1295 2 Li :py 0.0397 -1.0886 -0.6903 -0.3058 0.2377 -0.0686 3 Li :dyz -0.0173 0.0859 -0.3341 1.1277 -0.4559 -0.0006 4 F :py -0.8968 0.0875 -0.2369 -0.2676 -1.4205 0.0748 5 F :py -0.0518 -0.0329 -0.1269 -0.5002 2.1721 -0.1030 6 F :dyz 0.0262 -0.0013 -0.0003 0.0128 0.0171 1.0025 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9991 -0.0808 2 F :dxy -0.0123 1.0023 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:44:30 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1078 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.5733 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 : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -106.4723915856798726 Iter. 1: Coupled cluster CC2 energy : -106.4719588455123898 Iter. 2: Coupled cluster CC2 energy : -106.4764397924448218 Iter. 3: Coupled cluster CC2 energy : -106.4785461531205897 Iter. 4: Coupled cluster CC2 energy : -106.4794767285958130 Iter. 5: Coupled cluster CC2 energy : -106.4797940405774597 Iter. 6: Coupled cluster CC2 energy : -106.4799323371776580 Iter. 7: Coupled cluster CC2 energy : -106.4800128959175112 Iter. 8: Coupled cluster CC2 energy : -106.4800215009753828 Iter. 9: Coupled cluster CC2 energy : -106.4800184346095762 Iter. 10: Coupled cluster CC2 energy : -106.4800182892916069 Iter. 11: Coupled cluster CC2 energy : -106.4800149812372041 Iter. 12: Coupled cluster CC2 energy : -106.4800138397952338 Iter. 13: Coupled cluster CC2 energy : -106.4800135053283725 Iter. 14: Coupled cluster CC2 energy : -106.4800130516690189 Iter. 15: Coupled cluster CC2 energy : -106.4800129482473778 Iter. 16: Coupled cluster CC2 energy : -106.4800128769701502 Iter. 17: Coupled cluster CC2 energy : -106.4800128684805571 CC2 energy converged to within 0.10D-07 is -106.480012868481 Final 2-norm of the CC vector function: 3.52164019D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2730201070 Total MP2 energy: -106.4723915857 Total CC2 energy: -106.4800128685 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1183482237 3.2204189862 2 0.2064777032 5.6185441127 3 0.2606794642 7.0934490567 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.361664644761220 @@ 1 2 -106.273535165276897 @@ 1 3 -106.219333404252765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9627 % Double Excitation Contribution : 11.0373 % ||T1||/||T2|| : 2.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.845599 | | 1 1 | 2 2 | 14 | | -0.229589 | | 1 1 | 3 2 | 15 | | -0.330835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.136857 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.140405 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.097916 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.091231 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.077641 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066543 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.077641 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.188640 Printed all double excitations greater than 0.066445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5177 % Double Excitation Contribution : 9.4823 % ||T1||/||T2|| : 3.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.905095 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.098575 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.138277 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.083165 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.074449 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.075806 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.074449 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.075806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.190282 Printed all double excitations greater than 0.061587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7518 % Double Excitation Contribution : 11.2482 % ||T1||/||T2|| : 2.8090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.354010 | | 1 1 | 3 2 | 15 | | 0.866356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.072554 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.127947 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.132003 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.102663 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.081985 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.070287 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.081985 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.070287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.188416 Printed all double excitations greater than 0.067077 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1189748052 3.2374691365 2 0.2049533712 5.5770649284 3 0.2605661019 7.0903643117 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.361038063247335 @@ 1 2 -106.275059497295942 @@ 1 3 -106.219446766552281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3953 % Double Excitation Contribution (+/-): 0.7993 % / 1.8053 % ||T1||/||T2|| : 6.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.871365 | | 1 1 | 2 2 | 14 | | -0.283990 | | 1 1 | 3 2 | 15 | | -0.348026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.043742 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047273 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.034088 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.040982 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.034348 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.034088 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.040982 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.034348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6046 % Double Excitation Contribution (+/-): 0.8754 % / 2.5200 % ||T1||/||T2|| : 5.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.232362 | | 1 1 | 2 2 | 14 | | 0.925079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.089176 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.052316 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.038316 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.038768 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.038316 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.038768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0584 % Double Excitation Contribution (+/-): 0.9714 % / 2.9702 % ||T1||/||T2|| : 4.9367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.365430 | | 1 1 | 3 2 | 15 | | 0.901965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.042615 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.081452 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.060389 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.047279 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.042999 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.042999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196019 Printed all double excitations greater than 0.039707 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1934174310 5.2631560275 2 0.3100663628 8.4373349284 3 0.3139139774 8.5420338470 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.286595437492565 @@ 2 2 -106.169946505693844 @@ 2 3 -106.166098891114189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7456 % Double Excitation Contribution : 11.2544 % ||T1||/||T2|| : 2.8081 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 | 6 | | 0.906157 | | 2 1 | 2 2 | 7 | | -0.245449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.084876 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.078513 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.082783 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.077183 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.155132 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.145390 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.097968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.188410 Printed all double excitations greater than 0.067095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8330 % Double Excitation Contribution : 9.1670 % ||T1||/||T2|| : 3.1478 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 | 11 | | -0.514401 | | 2 1 | 2 2 | 7 | | 0.732983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102227 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.090087 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.070366 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.066214 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.062410 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.073917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.190613 Printed all double excitations greater than 0.060554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2270 % Double Excitation Contribution : 9.7730 % ||T1||/||T2|| : 3.0385 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 | 11 | | 0.694274 | | 1 2 | 2 1 | 12 | | -0.204776 | | 1 2 | 3 1 | 13 | | -0.247002 | | 2 1 | 2 2 | 7 | | 0.541543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.087767 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.070233 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.081399 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | 0.107818 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | -0.082273 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.063732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.189976 Printed all double excitations greater than 0.062524 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1932594723 5.2588577526 2 0.3068700540 8.3503589432 3 0.3123285702 8.4988927225 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.286753396193888 @@ 2 2 -106.173142814435423 @@ 2 3 -106.167684298315820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3042 % Double Excitation Contribution (+/-): 0.8676 % / 2.8283 % ||T1||/||T2|| : 5.1047 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 | 6 | | 0.938628 | | 2 1 | 2 2 | 7 | | -0.270279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043141 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.040400 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.038899 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.042829 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.039926 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.073706 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.070883 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.051579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8600 % Double Excitation Contribution (+/-): 0.7506 % / 2.3894 % ||T1||/||T2|| : 5.5540 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 | 11 | | -0.485249 | | 2 1 | 1 2 | 6 | | 0.218120 | | 2 1 | 2 2 | 7 | | 0.780793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.055092 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.047943 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1033 % Double Excitation Contribution (+/-): 0.7663 % / 2.1303 % ||T1||/||T2|| : 5.7899 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 | 11 | | 0.721156 | | 1 2 | 2 1 | 12 | | -0.245244 | | 1 2 | 3 1 | 13 | | -0.257807 | | 2 1 | 2 2 | 7 | | 0.541181 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | -0.045945 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | 0.039341 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.034906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034039 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1934174310 5.2631560275 2 0.3100663628 8.4373349284 3 0.3139139774 8.5420338470 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.286595437492565 @@ 3 2 -106.169946505693844 @@ 3 3 -106.166098891114189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7456 % Double Excitation Contribution : 11.2544 % ||T1||/||T2|| : 2.8081 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 | 6 | | 0.906157 | | 3 1 | 2 2 | 7 | | -0.245449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.082783 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.077183 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.084876 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.078513 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.155132 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.145390 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.097968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.188410 Printed all double excitations greater than 0.067095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8330 % Double Excitation Contribution : 9.1670 % ||T1||/||T2|| : 3.1478 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 | 13 | | -0.514401 | | 3 1 | 2 2 | 7 | | 0.732983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102227 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.090087 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.070366 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.062410 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.066214 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.073917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.190613 Printed all double excitations greater than 0.060554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2270 % Double Excitation Contribution : 9.7730 % ||T1||/||T2|| : 3.0385 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 | 13 | | 0.694274 | | 1 3 | 2 1 | 14 | | -0.204776 | | 1 3 | 3 1 | 15 | | -0.247002 | | 3 1 | 2 2 | 7 | | 0.541543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.087767 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.070233 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.063732 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.081399 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | 0.107818 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | -0.082273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.189976 Printed all double excitations greater than 0.062524 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1932594723 5.2588577526 2 0.3068700540 8.3503589432 3 0.3123285702 8.4988927225 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.286753396193888 @@ 3 2 -106.173142814435423 @@ 3 3 -106.167684298315820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3042 % Double Excitation Contribution (+/-): 0.8676 % / 2.8283 % ||T1||/||T2|| : 5.1047 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 | 6 | | 0.938628 | | 3 1 | 2 2 | 7 | | -0.270279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.042829 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.039926 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043141 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.040400 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.073706 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.070883 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.051579 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.038899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8600 % Double Excitation Contribution (+/-): 0.7506 % / 2.3894 % ||T1||/||T2|| : 5.5540 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 | 13 | | -0.485249 | | 3 1 | 1 2 | 6 | | 0.218120 | | 3 1 | 2 2 | 7 | | 0.780793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.055092 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.047943 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1033 % Double Excitation Contribution (+/-): 0.7663 % / 2.1303 % ||T1||/||T2|| : 5.7899 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 | 13 | | 0.721156 | | 1 3 | 2 1 | 14 | | -0.245244 | | 1 3 | 3 1 | 15 | | -0.257807 | | 3 1 | 2 2 | 7 | | 0.541181 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | -0.045945 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | 0.039341 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.034906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034039 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3824331340 10.4065349449 2 0.3839106764 10.4467409172 3 0.4301953646 11.7062113514 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.097579734444210 @@ 4 2 -106.096102192103984 @@ 4 3 -106.049817503882906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5118 % Double Excitation Contribution : 9.4882 % ||T1||/||T2|| : 3.0886 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 | 10 | | 0.649026 | | 3 2 | 1 1 | 5 | | 0.649026 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.092159 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067153 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.085727 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.092159 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.085727 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.190275 Printed all double excitations greater than 0.061606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6537 % Double Excitation Contribution : 9.3463 % ||T1||/||T2|| : 3.1144 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 | 10 | | 0.650195 | | 3 2 | 1 1 | 5 | | -0.650195 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.092521 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.066468 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.086061 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.092521 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.086061 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.190424 Printed all double excitations greater than 0.061143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6047 % Double Excitation Contribution : 9.3953 % ||T1||/||T2|| : 3.1054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.951328 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.083421 | | 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | 0.075740 | | 4 1 1 1 | 1 8 2 1 | 3 8 | 677 | 0.063155 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.134131 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.121860 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | 0.087160 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.083421 | | 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | 0.075740 | | 2 1 3 1 | 3 7 1 1 | 12 7 | 672 | 0.063155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.190373 Printed all double excitations greater than 0.061304 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3806357969 10.3576269124 2 0.3836452450 10.4395181629 3 0.4314706885 11.7409146813 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.099377071622499 @@ 4 2 -106.096367623447847 @@ 4 3 -106.048542179937243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2436 % Double Excitation Contribution (+/-): 1.3764 % / 2.3800 % ||T1||/||T2|| : 5.0617 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 | 10 | | 0.662839 | | 3 2 | 1 1 | 5 | | 0.662839 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.041073 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.046854 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.038965 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.043574 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.041073 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.046854 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.038965 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.043574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1072 % Double Excitation Contribution (+/-): 1.4202 % / 2.4726 % ||T1||/||T2|| : 4.9687 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 | 10 | | 0.668700 | | 3 2 | 1 1 | 5 | | -0.668700 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.041713 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.047552 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.039572 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.044226 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.041713 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.047552 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.039572 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.044226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.196069 Printed all double excitations greater than 0.039461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8009 % Double Excitation Contribution (+/-): 0.7704 % / 2.4288 % ||T1||/||T2|| : 5.5008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.982683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.043153 | | 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | -0.039144 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.066775 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.061588 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | -0.046441 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.043153 | | 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | -0.039144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035772 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -106.4800128684805571 Iter. 1: Coupled cluster CCSD energy : -106.4693447686255183 Iter. 2: Coupled cluster CCSD energy : -106.4722069953735257 Iter. 3: Coupled cluster CCSD energy : -106.4736030454004805 Iter. 4: Coupled cluster CCSD energy : -106.4731302751163611 Iter. 5: Coupled cluster CCSD energy : -106.4727885713798088 Iter. 6: Coupled cluster CCSD energy : -106.4727579922711556 Iter. 7: Coupled cluster CCSD energy : -106.4727421665275813 Iter. 8: Coupled cluster CCSD energy : -106.4727581510928758 Iter. 9: Coupled cluster CCSD energy : -106.4727636421231836 Iter. 10: Coupled cluster CCSD energy : -106.4727627702748265 Iter. 11: Coupled cluster CCSD energy : -106.4727635852129879 Iter. 12: Coupled cluster CCSD energy : -106.4727638800688965 Iter. 13: Coupled cluster CCSD energy : -106.4727637519933694 Iter. 14: Coupled cluster CCSD energy : -106.4727636560822219 Iter. 15: Coupled cluster CCSD energy : -106.4727636477963273 CCSD energy converged to within 0.10D-07 is -106.472763647796 Final 2-norm of the CC vector function: 8.50072504D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2730201070 Total RSTAR energy: -106.4800128685 Total CCSD energy: -106.4727636478 +--------------------------------------------+ ! 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: 1334 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 0.1574791182 4.2852247910 2 0.2490141395 6.7760194227 3 0.3088587075 8.4044729568 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.315284529574924 @@ 1 2 -106.223749508332716 @@ 1 3 -106.163904940281185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5828 % Double Excitation Contribution : 5.4172 % ||T1||/||T2|| : 4.1785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.835704 | | 1 1 | 2 2 | 14 | | -0.297606 | | 1 1 | 3 2 | 15 | | -0.364216 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.058935 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.081805 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.050430 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.052462 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.052297 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.051544 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.050400 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.049164 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.051544 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.050400 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.049164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1473 % Double Excitation Contribution : 4.8527 % ||T1||/||T2|| : 4.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.252474 | | 1 1 | 2 2 | 14 | | 0.895299 | | 1 1 | 3 2 | 15 | | -0.204424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.071822 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.048176 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.055826 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.058060 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.049828 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.055937 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.052873 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.049828 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.055937 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.052873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8214 % Double Excitation Contribution : 5.1786 % ||T1||/||T2|| : 4.2791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.418460 | | 1 1 | 3 2 | 15 | | 0.869269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.052754 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.070087 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.061026 | | 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | -0.056129 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.055918 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.054033 | | 2 1 2 1 | 4 3 1 2 | 28 15 | 393 | 0.052094 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.055918 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.054033 | | 3 1 3 1 | 4 3 1 2 | 33 15 | 543 | 0.052094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194753 Printed all double excitations greater than 0.045513 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.1427205440 3.8836235574 2 0.2409767044 6.5573096898 3 0.3058412198 8.3223629396 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.330043103798161 @@ 1 2 -106.231786943370324 @@ 1 3 -106.166922427982897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4560 % Double Excitation Contribution (+/-): 0.4129 % / 1.1311 % ||T1||/||T2|| : 7.9855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.834231 | | 1 1 | 2 2 | 14 | | -0.361866 | | 1 1 | 3 2 | 15 | | -0.374673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.029499 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.025313 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.028380 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.026395 | | 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025115 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.028380 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.026395 | | 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3460 % Double Excitation Contribution (+/-): 0.4231 % / 1.2309 % ||T1||/||T2|| : 7.7110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.290240 | | 1 1 | 2 2 | 14 | | 0.886014 | | 1 1 | 3 2 | 15 | | -0.260150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.040028 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.032208 | | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | -0.028679 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.028771 | | 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | 0.026526 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.028771 | | 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | 0.026526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2198 % Double Excitation Contribution (+/-): 0.4481 % / 1.3322 % ||T1||/||T2|| : 7.4278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.448413 | | 1 1 | 3 2 | 15 | | 0.868369 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.034835 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.030390 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.028972 | | 1 1 1 1 | 8 3 2 2 | 20 15 | (-) 205 | -0.027070 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.028669 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.027193 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.028669 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.027193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026685 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2342249643 6.3735854960 2 0.3379616757 9.1964050044 3 0.3444807069 9.3737968683 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.238538683464213 @@ 2 2 -106.134801972143293 @@ 2 3 -106.128282940899666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7546 % Double Excitation Contribution : 5.2454 % ||T1||/||T2|| : 4.2502 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 | 6 | | 0.900555 | | 2 1 | 2 2 | 7 | | -0.348016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.058025 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.058757 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.053839 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.055411 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.057015 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.063452 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.072166 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.059107 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.056972 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.053165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0567 % Double Excitation Contribution : 4.9433 % ||T1||/||T2|| : 4.3851 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 | 11 | | -0.735431 | | 1 2 | 2 1 | 12 | | 0.309325 | | 1 2 | 3 1 | 13 | | 0.299520 | | 2 1 | 2 2 | 7 | | 0.420023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.061382 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.055974 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | -0.047766 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.048281 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.046038 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.047980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.194994 Printed all double excitations greater than 0.044467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7606 % Double Excitation Contribution : 5.2394 % ||T1||/||T2|| : 4.2528 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 | 11 | | 0.406331 | | 2 1 | 1 2 | 6 | | 0.302653 | | 2 1 | 2 2 | 7 | | 0.794552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.060127 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.060787 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.052540 | | 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | -0.047162 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.061711 | | 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.048575 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.050290 | | 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.047004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.194690 Printed all double excitations greater than 0.045780 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2314342367 6.2976459345 2 0.3326230134 9.0511326156 3 0.3394540465 9.2370144807 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.241329411083029 @@ 2 2 -106.140140634364599 @@ 2 3 -106.133309601304845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3126 % Double Excitation Contribution (+/-): 0.3909 % / 1.2965 % ||T1||/||T2|| : 7.6331 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 | 6 | | 0.905485 | | 2 1 | 2 2 | 7 | | -0.378992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.027699 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.028972 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026861 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.028018 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.028780 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.030233 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.034996 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.030186 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.028716 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198305 Printed all double excitations greater than 0.025980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4821 % Double Excitation Contribution (+/-): 0.3407 % / 1.1772 % ||T1||/||T2|| : 8.0548 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 | 11 | | -0.781075 | | 1 2 | 2 1 | 12 | | 0.359642 | | 1 2 | 3 1 | 13 | | 0.326634 | | 2 1 | 2 2 | 7 | | 0.306975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.030141 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.028605 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | 0.024801 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.025973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3790 % Double Excitation Contribution (+/-): 0.3769 % / 1.2441 % ||T1||/||T2|| : 7.7904 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 | 11 | | 0.280316 | | 2 1 | 1 2 | 6 | | 0.364025 | | 2 1 | 2 2 | 7 | | 0.856074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.027436 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.030747 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.028459 | | 2 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | 0.025495 | | 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.025822 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.027573 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.025637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025464 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2342249643 6.3735854960 2 0.3379616757 9.1964050044 3 0.3444807069 9.3737968683 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.238538683464213 @@ 3 2 -106.134801972143293 @@ 3 3 -106.128282940899680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7546 % Double Excitation Contribution : 5.2454 % ||T1||/||T2|| : 4.2502 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 | 6 | | 0.900555 | | 3 1 | 2 2 | 7 | | -0.348016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.055411 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.057015 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.053165 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.058025 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.058757 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.053839 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.063452 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.072166 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.059107 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.056972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0567 % Double Excitation Contribution : 4.9433 % ||T1||/||T2|| : 4.3851 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 | 13 | | -0.735431 | | 1 3 | 2 1 | 14 | | 0.309325 | | 1 3 | 3 1 | 15 | | 0.299520 | | 3 1 | 2 2 | 7 | | 0.420023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.047980 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.061382 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.055974 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | -0.047766 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.048281 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.046038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.194994 Printed all double excitations greater than 0.044467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7606 % Double Excitation Contribution : 5.2394 % ||T1||/||T2|| : 4.2528 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 | 13 | | 0.406331 | | 3 1 | 1 2 | 6 | | 0.302653 | | 3 1 | 2 2 | 7 | | 0.794552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.060127 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.060787 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.052540 | | 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | -0.047162 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.050290 | | 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.047004 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.061711 | | 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.048575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.194690 Printed all double excitations greater than 0.045780 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2314342367 6.2976459345 2 0.3326230134 9.0511326156 3 0.3394540465 9.2370144807 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.241329411083029 @@ 3 2 -106.140140634364599 @@ 3 3 -106.133309601304845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3126 % Double Excitation Contribution (+/-): 0.3909 % / 1.2965 % ||T1||/||T2|| : 7.6331 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 | 6 | | 0.905485 | | 3 1 | 2 2 | 7 | | -0.378992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.028018 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.028780 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026778 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.027699 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.028972 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026861 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.030233 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.034996 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.030186 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.028716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198305 Printed all double excitations greater than 0.025980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4821 % Double Excitation Contribution (+/-): 0.3407 % / 1.1772 % ||T1||/||T2|| : 8.0548 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 | 13 | | -0.781075 | | 1 3 | 2 1 | 14 | | 0.359642 | | 1 3 | 3 1 | 15 | | 0.326634 | | 3 1 | 2 2 | 7 | | 0.306975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.025973 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.030141 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.028605 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | 0.024801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3790 % Double Excitation Contribution (+/-): 0.3769 % / 1.2441 % ||T1||/||T2|| : 7.7904 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 | 13 | | 0.280316 | | 3 1 | 1 2 | 6 | | 0.364025 | | 3 1 | 2 2 | 7 | | 0.856074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.027436 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.030747 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.028459 | | 3 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | 0.025495 | | 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.027573 | | 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.025637 | | 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.025822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025464 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.4196855539 11.4202248536 2 0.4213667792 11.4659733211 3 0.4599308032 12.5153537964 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.053078093931731 @@ 4 2 -106.051396868634100 @@ 4 3 -106.012832844577957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2896 % Double Excitation Contribution : 4.7104 % ||T1||/||T2|| : 4.4977 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 | 10 | | 0.643374 | | 2 3 | 2 1 | 11 | | -0.233129 | | 3 2 | 1 1 | 5 | | 0.643374 | | 3 2 | 2 1 | 6 | | -0.233129 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.049534 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.048701 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.049534 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.048701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195233 Printed all double excitations greater than 0.043407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4844 % Double Excitation Contribution : 4.5156 % ||T1||/||T2|| : 4.5984 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 | 10 | | 0.644775 | | 2 3 | 2 1 | 11 | | -0.232257 | | 3 2 | 1 1 | 5 | | -0.644775 | | 3 2 | 2 1 | 6 | | 0.232257 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.048364 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.048232 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.048364 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.048232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7543 % Double Excitation Contribution : 5.2457 % ||T1||/||T2|| : 4.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.972314 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | -0.060523 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.062119 | | 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | 0.062289 | | 4 1 1 1 | 1 8 2 1 | 3 8 | 677 | 0.060014 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.064486 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.071404 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | 0.062130 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.062119 | | 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | 0.062289 | | 2 1 3 1 | 3 7 1 1 | 12 7 | 672 | 0.060014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045807 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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 0.4156083120 11.3092774585 2 0.4207301668 11.4486502167 3 0.4607781160 12.5384103510 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.057155335803145 @@ 4 2 -106.052033481025987 @@ 4 3 -106.011985531761539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4603 % Double Excitation Contribution (+/-): 0.4240 % / 1.1157 % ||T1||/||T2|| : 7.9968 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 | 10 | | 0.640550 | | 2 3 | 2 1 | 11 | | -0.263542 | | 3 2 | 1 1 | 5 | | 0.640550 | | 3 2 | 2 1 | 6 | | -0.263542 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | 0.007863 | | 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 217 | -0.007863 | | 1 2 3 1 | 8 1 1 1 | 20 1 | (-) 20 | 0.007469 | | 1 2 3 1 | 12 1 1 1 | 24 1 | (-) 24 | -0.007657 | | 3 1 1 2 | 1 2 1 1 | 1 12 | (-) 265 | 0.007657 | | 3 1 1 2 | 1 12 1 1 | 1 22 | (-) 505 | 0.007469 | | 4 1 1 1 | 2 11 1 1 | 2 11 | (+) 718 | 0.006988 | | 4 1 1 1 | 2 11 1 1 | 2 11 | (-) 718 | -0.009630 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | -0.011727 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | 0.013474 | | 4 1 1 1 | 1 1 1 2 | 1 13 | (+) 745 | 0.013519 | | 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | -0.016044 | | 4 1 1 1 | 1 2 1 2 | 1 14 | (+) 759 | -0.006307 | | 4 1 1 1 | 1 2 1 2 | 1 14 | (-) 759 | 0.008076 | | 4 1 1 1 | 2 2 1 2 | 2 14 | (+) 760 | 0.005888 | | 4 1 1 1 | 2 2 1 2 | 2 14 | (-) 760 | -0.007144 | | 4 1 1 1 | 2 2 2 2 | 4 14 | (+) 762 | -0.005818 | | 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | 0.006733 | | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.008740 | | 4 1 1 1 | 2 3 1 2 | 2 15 | (-) 774 | 0.007490 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (+) 886 | -0.006463 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 886 | 0.008193 | | 4 1 1 1 | 2 11 2 2 | 4 23 | (+) 888 | 0.006988 | | 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 888 | -0.009630 | | 4 1 1 1 | 2 12 1 2 | 2 24 | (+) 900 | 0.009609 | | 4 1 1 1 | 2 12 1 2 | 2 24 | (-) 900 | -0.011062 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | -0.011727 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | 0.013474 | | 3 1 2 1 | 1 11 1 1 | 5 11 | (+) 721 | 0.005755 | | 3 1 2 1 | 1 11 1 1 | 5 11 | (-) 721 | -0.006837 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.015706 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.018667 | | 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | 0.009876 | | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.023898 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.023895 | | 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | 0.007747 | | 3 1 2 1 | 2 3 1 2 | 6 15 | (-) 778 | 0.006630 | | 3 1 2 1 | 3 3 1 2 | 7 15 | (+) 779 | -0.005183 | | 3 1 2 1 | 3 3 1 2 | 7 15 | (-) 779 | 0.005687 | | 3 1 2 1 | 3 11 1 2 | 7 23 | (+) 891 | 0.005755 | | 3 1 2 1 | 3 11 1 2 | 7 23 | (-) 891 | -0.006837 | | 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | 0.007743 | | 2 1 3 1 | 5 10 1 1 | 14 10 | (+) 716 | -0.006463 | | 2 1 3 1 | 5 10 1 1 | 14 10 | (-) 716 | 0.008193 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.017581 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.020676 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | -0.005956 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.006876 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | 0.015150 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.016892 | | 2 1 3 1 | 5 11 1 1 | 14 11 | (+) 730 | 0.009609 | | 2 1 3 1 | 5 11 1 1 | 14 11 | (-) 730 | -0.011062 | | 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | -0.020387 | | 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | 0.007743 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.013856 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | -0.019293 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | 0.015202 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.019114 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.009521 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.015706 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.018667 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.017581 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.020676 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | -0.005956 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.006876 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | 0.015150 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.016892 | | 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.019293 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.019114 | | 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | -0.016044 | | 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.009876 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.023898 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.023895 | | 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | -0.020387 | | 4 2 1 2 | 1 2 2 1 | 3 26 | (+) 929 | -0.006307 | | 4 2 1 2 | 1 2 2 1 | 3 26 | (-) 929 | 0.008076 | | 4 2 1 2 | 2 2 2 1 | 4 26 | (+) 930 | 0.005888 | | 4 2 1 2 | 2 2 2 1 | 4 26 | (-) 930 | -0.007144 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.013856 | | 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | 0.007747 | | 4 2 1 2 | 1 3 2 1 | 3 27 | (-) 943 | 0.006630 | | 4 2 1 2 | 2 3 2 1 | 4 27 | (-) 944 | 0.005687 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (+) 932 | -0.005818 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.006733 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.009521 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.008740 | | 3 2 2 2 | 5 3 1 1 | 9 27 | (-) 949 | 0.007490 | | 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | -0.015202 | | 2 3 3 3 | 4 2 1 1 | 13 31 | (+) 1009 | -0.013519 | | 2 3 3 3 | 5 2 1 1 | 14 31 | (+) 1010 | 0.005183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.004963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3915 % Double Excitation Contribution (+/-): 0.4367 % / 1.1718 % ||T1||/||T2|| : 7.8211 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 | 10 | | 0.652700 | | 2 3 | 2 1 | 11 | | -0.239833 | | 3 2 | 1 1 | 5 | | -0.652700 | | 3 2 | 2 1 | 6 | | 0.239833 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | -0.008044 | | 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 217 | -0.008044 | | 1 2 3 1 | 8 1 1 1 | 20 1 | (-) 20 | -0.007652 | | 1 2 3 1 | 12 1 1 1 | 24 1 | (-) 24 | 0.007652 | | 3 1 1 2 | 1 2 1 1 | 1 12 | (-) 265 | 0.007652 | | 3 1 1 2 | 1 12 1 1 | 1 22 | (-) 505 | 0.007652 | | 4 1 1 1 | 2 11 1 1 | 2 11 | (+) 718 | -0.007129 | | 4 1 1 1 | 2 11 1 1 | 2 11 | (-) 718 | 0.009813 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | 0.011936 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | -0.013719 | | 4 1 1 1 | 1 1 1 2 | 1 13 | (+) 745 | -0.014056 | | 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | 0.016221 | | 4 1 1 1 | 1 2 1 2 | 1 14 | (+) 759 | 0.005573 | | 4 1 1 1 | 1 2 1 2 | 1 14 | (-) 759 | -0.007189 | | 4 1 1 1 | 2 2 1 2 | 2 14 | (+) 760 | -0.005134 | | 4 1 1 1 | 2 2 1 2 | 2 14 | (-) 760 | 0.006264 | | 4 1 1 1 | 2 2 2 2 | 4 14 | (+) 762 | 0.005223 | | 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | -0.006128 | | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.008610 | | 4 1 1 1 | 2 3 1 2 | 2 15 | (-) 774 | -0.006920 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (+) 886 | -0.006592 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 886 | 0.008391 | | 4 1 1 1 | 2 11 2 2 | 4 23 | (+) 888 | 0.007129 | | 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 888 | -0.009813 | | 4 1 1 1 | 2 12 1 2 | 2 24 | (+) 900 | 0.009747 | | 4 1 1 1 | 2 12 1 2 | 2 24 | (-) 900 | -0.011236 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | -0.011936 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | 0.013719 | | 3 1 2 1 | 1 11 1 1 | 5 11 | (+) 721 | -0.005867 | | 3 1 2 1 | 1 11 1 1 | 5 11 | (-) 721 | 0.006961 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.015935 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.018902 | | 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.011732 | | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.025003 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.024640 | | 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | -0.007475 | | 3 1 2 1 | 2 3 1 2 | 6 15 | (-) 778 | -0.006060 | | 3 1 2 1 | 3 3 1 2 | 7 15 | (+) 779 | 0.005078 | | 3 1 2 1 | 3 11 1 2 | 7 23 | (+) 891 | 0.005867 | | 3 1 2 1 | 3 11 1 2 | 7 23 | (-) 891 | -0.006961 | | 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | 0.008065 | | 2 1 3 1 | 5 10 1 1 | 14 10 | (+) 716 | 0.006592 | | 2 1 3 1 | 5 10 1 1 | 14 10 | (-) 716 | -0.008391 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.017866 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.020983 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (+) 727 | 0.006029 | | 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | -0.006926 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.015396 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.017212 | | 2 1 3 1 | 5 11 1 1 | 14 11 | (+) 730 | -0.009747 | | 2 1 3 1 | 5 11 1 1 | 14 11 | (-) 730 | 0.011236 | | 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | 0.020834 | | 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | -0.008065 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | -0.014658 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | 0.019799 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | -0.016009 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.019557 | | 2 1 3 1 | 4 2 1 2 | 13 14 | (-) 771 | 0.005820 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.010166 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.015935 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.018902 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.017866 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.020983 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (+) 897 | -0.006029 | | 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.006926 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | 0.015396 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.017212 | | 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.019799 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.019557 | | 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | -0.016221 | | 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.011732 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.025003 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.024640 | | 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | -0.020834 | | 4 2 1 2 | 1 2 2 1 | 3 26 | (+) 929 | -0.005573 | | 4 2 1 2 | 1 2 2 1 | 3 26 | (-) 929 | 0.007189 | | 4 2 1 2 | 2 2 2 1 | 4 26 | (+) 930 | 0.005134 | | 4 2 1 2 | 2 2 2 1 | 4 26 | (-) 930 | -0.006264 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.014658 | | 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | 0.007475 | | 4 2 1 2 | 1 3 2 1 | 3 27 | (-) 943 | 0.006060 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (+) 932 | -0.005223 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.006128 | | 3 2 2 2 | 2 3 1 1 | 6 27 | (-) 946 | -0.005820 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.010166 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.008610 | | 3 2 2 2 | 5 3 1 1 | 9 27 | (-) 949 | 0.006920 | | 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | -0.016009 | | 2 3 3 3 | 4 2 1 1 | 13 31 | (+) 1009 | -0.014056 | | 2 3 3 3 | 5 2 1 1 | 14 31 | (+) 1010 | 0.005078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.005073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2737 % Double Excitation Contribution (+/-): 0.3940 % / 1.3324 % ||T1||/||T2|| : 7.5449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.989877 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 2 1 | 4 7 | (-) 664 | 0.030443 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.032269 | | 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | -0.032185 | | 4 1 1 1 | 1 8 2 1 | 3 8 | (-) 677 | -0.030718 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.032309 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.036008 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | -0.031467 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.032269 | | 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | -0.032185 | | 2 1 3 1 | 3 7 1 1 | 12 7 | (-) 672 | -0.030718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026278 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -106.4727636477963273 Iter. 1: Coupled cluster CC3 energy : -106.4781962666531854 Iter. 2: Coupled cluster CC3 energy : -106.4773421144236210 Iter. 3: Coupled cluster CC3 energy : -106.4775517340147672 Iter. 4: Coupled cluster CC3 energy : -106.4776532731002732 Iter. 5: Coupled cluster CC3 energy : -106.4776946027065634 Iter. 6: Coupled cluster CC3 energy : -106.4776986363815041 Iter. 7: Coupled cluster CC3 energy : -106.4776977019461128 Iter. 8: Coupled cluster CC3 energy : -106.4776988518044476 Iter. 9: Coupled cluster CC3 energy : -106.4776986444414462 Iter. 10: Coupled cluster CC3 energy : -106.4776988124440606 Iter. 11: Coupled cluster CC3 energy : -106.4776988002213329 Iter. 12: Coupled cluster CC3 energy : -106.4776987852620493 Iter. 13: Coupled cluster CC3 energy : -106.4776987865717359 CC3 energy converged to within 0.10D-07 is -106.477698786572 Final 2-norm of the CC vector function: 2.19499315D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2730201070 Total RSTAR energy: -106.4727636478 Total CC3 energy: -106.4776987866 +--------------------------------------------+ ! 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: 1334 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= 0.308859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1508850789 4.1057918543 2 0.2452975702 6.6748864281 3 0.3037513837 8.2654956056 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.326813707643595 @@ 1 2 -106.232401216387458 @@ 1 3 -106.173947402891002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6183 % Double Excitation Contribution : 12.3817 % ||T1||/||T2|| : 2.6602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.810262 | | 1 1 | 2 2 | 14 | | -0.269807 | | 1 1 | 3 2 | 15 | | -0.354765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.125438 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.157328 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.103502 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.072696 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.086355 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.073340 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.086355 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.073340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.187209 Printed all double excitations greater than 0.070375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0780 % Double Excitation Contribution : 9.9220 % ||T1||/||T2|| : 3.0131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.225514 | | 1 1 | 2 2 | 14 | | 0.877213 | | 1 1 | 3 2 | 15 | | -0.195820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.085037 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.131615 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.066628 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.078329 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.081282 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.079729 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.081282 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.079729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.189819 Printed all double excitations greater than 0.062998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9870 % Double Excitation Contribution : 11.0130 % ||T1||/||T2|| : 2.8426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.401630 | | 1 1 | 3 2 | 15 | | 0.843683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.101809 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.128862 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.087651 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.089003 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.076242 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.089003 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.076242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.188666 Printed all double excitations greater than 0.066372 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= 0.303751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150932 4.107078 2 0.245327 6.675695 3 0.303787 8.266454 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.173912173526816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6567 % Double Excitation Contribution : 12.3433 % ||T1||/||T2|| : 2.6649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.810411 | | 1 1 | 2 2 | 14 | | -0.269954 | | 1 1 | 3 2 | 15 | | -0.354830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.125109 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.156977 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.103266 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.072632 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.086207 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.073256 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.086207 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.073256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.187250 Printed all double excitations greater than 0.070266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1029 % Double Excitation Contribution : 9.8971 % ||T1||/||T2|| : 3.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.225630 | | 1 1 | 2 2 | 14 | | 0.877312 | | 1 1 | 3 2 | 15 | | -0.195871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.084813 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.131358 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.066575 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.078257 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.081155 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.079649 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.081155 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.079649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.189845 Printed all double excitations greater than 0.062919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0151 % Double Excitation Contribution : 10.9849 % ||T1||/||T2|| : 2.8466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.401739 | | 1 1 | 3 2 | 15 | | 0.843794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.101602 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.128622 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.087564 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.088882 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.076173 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.088882 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.076173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.188696 Printed all double excitations greater than 0.066287 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= 0.245327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151452 4.121230 2 0.245662 6.684803 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= 0.245662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151449 4.121145 2 0.245661 6.684780 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 -106.232037627175131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0692 % Double Excitation Contribution : 11.9308 % ||T1||/||T2|| : 2.7169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.812029 | | 1 1 | 2 2 | 14 | | -0.271516 | | 1 1 | 3 2 | 15 | | -0.355431 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.121481 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.153124 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.100590 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.072097 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.084619 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.072386 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.084619 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.072386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.187690 Printed all double excitations greater than 0.069082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3714 % Double Excitation Contribution : 9.6286 % ||T1||/||T2|| : 3.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.226855 | | 1 1 | 2 2 | 14 | | 0.878334 | | 1 1 | 3 2 | 15 | | -0.196428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.082330 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | -0.128496 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.066086 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.077473 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.079797 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.078804 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.079797 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.078804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.190128 Printed all double excitations greater than 0.062060 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152167 4.140679 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152164 4.140580 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.325535264980829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6346 % Double Excitation Contribution : 11.3654 % ||T1||/||T2|| : 2.7926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.814084 | | 1 1 | 2 2 | 14 | | -0.273564 | | 1 1 | 3 2 | 15 | | -0.356596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.116428 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.147700 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.096936 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.071180 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.082336 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.071103 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.082336 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.071103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.188292 Printed all double excitations greater than 0.067425 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.305841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1445139794 3.9324254185 2 0.2403303831 6.5397223926 3 0.3019966732 8.2177475034 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.333184807123928 @@ 1 2 -106.237368403443384 @@ 1 3 -106.175702113413337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0145 % Double Excitation Contribution (+/-): 0.8401 % / 2.1454 % ||T1||/||T2|| : 5.7005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.836374 | | 1 1 | 2 2 | 14 | | -0.339480 | | 1 1 | 3 2 | 15 | | -0.373154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.039791 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047542 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.036831 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.045248 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.037673 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.036831 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.045248 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.037673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3686 % Double Excitation Contribution (+/-): 0.8954 % / 2.7360 % ||T1||/||T2|| : 5.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.263604 | | 1 1 | 2 2 | 14 | | 0.892475 | | 1 1 | 3 2 | 15 | | -0.227337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.085598 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.038893 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.051333 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.041430 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.040904 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.041430 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.040904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196335 Printed all double excitations greater than 0.038113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9634 % Double Excitation Contribution (+/-): 1.0009 % / 3.0357 % ||T1||/||T2|| : 4.8758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.429670 | | 1 1 | 3 2 | 15 | | 0.867540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.044392 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.075335 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.058255 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.043577 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.046273 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.046273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040182 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= 0.301997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144524 3.932703 2 0.240351 6.540287 3 0.302033 8.218747 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.175665395977234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0193 % Double Excitation Contribution (+/-): 0.8387 % / 2.1420 % ||T1||/||T2|| : 5.7052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.836356 | | 1 1 | 2 2 | 14 | | -0.339574 | | 1 1 | 3 2 | 15 | | -0.373167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.039716 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.047487 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.036788 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.045201 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.037645 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.036788 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.045201 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.037645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3759 % Double Excitation Contribution (+/-): 0.8938 % / 2.7303 % ||T1||/||T2|| : 5.1568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.263739 | | 1 1 | 2 2 | 14 | | 0.892450 | | 1 1 | 3 2 | 15 | | -0.227470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.085449 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.038837 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.051275 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.041387 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.040874 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.041387 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.040874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9718 % Double Excitation Contribution (+/-): 0.9989 % / 3.0293 % ||T1||/||T2|| : 4.8811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.429766 | | 1 1 | 3 2 | 15 | | 0.867531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.044331 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.075215 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.058169 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | 0.043529 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.046222 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.046222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195930 Printed all double excitations greater than 0.040141 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= 0.240351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144603 3.934861 2 0.240565 6.546110 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= 0.240565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144605 3.934915 2 0.240567 6.546163 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.237131722394253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0945 % Double Excitation Contribution (+/-): 0.8156 % / 2.0899 % ||T1||/||T2|| : 5.7807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.836299 | | 1 1 | 2 2 | 14 | | -0.340654 | | 1 1 | 3 2 | 15 | | -0.373228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.038553 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.046734 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.036065 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.044466 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.037207 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.036065 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.044466 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.037207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4931 % Double Excitation Contribution (+/-): 0.8677 % / 2.6392 % ||T1||/||T2|| : 5.2455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.265247 | | 1 1 | 2 2 | 14 | | 0.892211 | | 1 1 | 3 2 | 15 | | -0.229030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.082857 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.037733 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.050502 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.040667 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.040423 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.040667 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.040423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037454 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144732 3.938350 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144733 3.938379 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 -106.332966010586844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1969 % Double Excitation Contribution (+/-): 0.7844 % / 2.0187 % ||T1||/||T2|| : 5.8885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.836130 | | 1 1 | 2 2 | 14 | | -0.342085 | | 1 1 | 3 2 | 15 | | -0.373563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.036975 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.045672 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.035074 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.043446 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.036593 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.035074 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.043446 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.036593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197177 Printed all double excitations greater than 0.033485 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.344481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308198401 6.2809273534 2 0.3366107519 9.1596444993 3 0.3420517122 9.3077005616 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.246878946430897 @@ 2 2 -106.141088034664747 @@ 2 3 -106.135647074326087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6271 % Double Excitation Contribution : 11.3729 % ||T1||/||T2|| : 2.7916 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 | 6 | | 0.874463 | | 2 1 | 2 2 | 7 | | -0.329796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.093103 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.083351 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090861 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.081699 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.134072 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.135413 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.088607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.188284 Printed all double excitations greater than 0.067447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2577 % Double Excitation Contribution : 9.7423 % ||T1||/||T2|| : 3.0438 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 | 11 | | -0.722588 | | 1 2 | 2 1 | 12 | | 0.287630 | | 1 2 | 3 1 | 13 | | 0.293163 | | 2 1 | 2 2 | 7 | | 0.415337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085680 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.070651 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.099408 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.091992 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.071810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.190008 Printed all double excitations greater than 0.062425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6088 % Double Excitation Contribution : 10.3912 % ||T1||/||T2|| : 2.9366 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 | 11 | | 0.405667 | | 2 1 | 1 2 | 6 | | 0.280027 | | 2 1 | 2 2 | 7 | | 0.773130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.107853 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.103074 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.073964 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.084957 | | 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.064573 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.075190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.189324 Printed all double excitations greater than 0.064471 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= 0.342052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230839 6.281450 2 0.336624 9.159997 3 0.342066 9.308098 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.135632473002175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6415 % Double Excitation Contribution : 11.3585 % ||T1||/||T2|| : 2.7936 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 | 6 | | 0.874524 | | 2 1 | 2 2 | 7 | | -0.329854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.093044 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.083310 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090802 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.081658 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.133930 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.135282 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.088544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.188299 Printed all double excitations greater than 0.067405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2682 % Double Excitation Contribution : 9.7318 % ||T1||/||T2|| : 3.0456 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 | 11 | | -0.722629 | | 1 2 | 2 1 | 12 | | 0.287628 | | 1 2 | 3 1 | 13 | | 0.293176 | | 2 1 | 2 2 | 7 | | 0.415362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085635 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.070627 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.099306 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.091909 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.071766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.190019 Printed all double excitations greater than 0.062392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6197 % Double Excitation Contribution : 10.3803 % ||T1||/||T2|| : 2.9383 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 | 11 | | 0.405720 | | 2 1 | 1 2 | 6 | | 0.280087 | | 2 1 | 2 2 | 7 | | 0.773147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.107772 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.103003 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.073926 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.084917 | | 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.064548 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.075152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.189335 Printed all double excitations greater than 0.064437 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= 0.336624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230867 6.282208 2 0.336638 9.160376 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.141061139968684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6753 % Double Excitation Contribution : 11.3247 % ||T1||/||T2|| : 2.7983 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 | 6 | | 0.874689 | | 2 1 | 2 2 | 7 | | -0.329913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.092895 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.083228 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090648 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.081574 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.133548 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.134971 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.088454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188335 Printed all double excitations greater than 0.067304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2929 % Double Excitation Contribution : 9.7071 % ||T1||/||T2|| : 3.0499 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 | 11 | | -0.722708 | | 1 2 | 2 1 | 12 | | 0.287681 | | 1 2 | 3 1 | 13 | | 0.293244 | | 2 1 | 2 2 | 7 | | 0.415390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085552 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.070586 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.099035 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.091659 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.071675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.190045 Printed all double excitations greater than 0.062312 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231462 6.298404 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231458 6.298291 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.246240826219605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2607 % Double Excitation Contribution : 10.7393 % ||T1||/||T2|| : 2.8830 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 | 6 | | 0.877202 | | 2 1 | 2 2 | 7 | | -0.331720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090292 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.081694 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087968 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.080010 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.127041 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.129552 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.086647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.188956 Printed all double excitations greater than 0.065542 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.339454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2291045545 6.2342520554 2 0.3322989040 9.0423131497 3 0.3387166284 9.2169483147 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.248594232119729 @@ 2 2 -106.145399882558010 @@ 2 3 -106.138982158134851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2022 % Double Excitation Contribution (+/-): 0.8283 % / 2.9695 % ||T1||/||T2|| : 5.0330 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 | 6 | | 0.901047 | | 2 1 | 2 2 | 7 | | -0.363956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046137 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.042083 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041916 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046592 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.041951 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.067830 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.068809 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.045912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6706 % Double Excitation Contribution (+/-): 0.7827 % / 2.5467 % ||T1||/||T2|| : 5.3884 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 | 11 | | -0.718209 | | 1 2 | 2 1 | 12 | | 0.310551 | | 1 2 | 3 1 | 13 | | 0.300096 | | 2 1 | 1 2 | 6 | | 0.197495 | | 2 1 | 2 2 | 7 | | 0.452869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.038791 | | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.050780 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.044995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196642 Printed all double excitations greater than 0.036493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6848 % Double Excitation Contribution (+/-): 0.7673 % / 2.5479 % ||T1||/||T2|| : 5.4004 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 | 11 | | 0.421338 | | 2 1 | 1 2 | 6 | | 0.307498 | | 2 1 | 2 2 | 7 | | 0.789465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.049252 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.049974 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037426 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.038283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.196657 Printed all double excitations greater than 0.036416 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= 0.338717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229098 6.234065 2 0.332293 9.042158 3 0.338711 9.216784 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.138988200765823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2022 % Double Excitation Contribution (+/-): 0.8283 % / 2.9695 % ||T1||/||T2|| : 5.0330 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 | 6 | | 0.901051 | | 2 1 | 2 2 | 7 | | -0.363947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046137 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.042083 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041916 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046592 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.041951 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.067830 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.068809 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.045913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6706 % Double Excitation Contribution (+/-): 0.7827 % / 2.5467 % ||T1||/||T2|| : 5.3884 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 | 11 | | -0.718204 | | 1 2 | 2 1 | 12 | | 0.310549 | | 1 2 | 3 1 | 13 | | 0.300094 | | 2 1 | 1 2 | 6 | | 0.197490 | | 2 1 | 2 2 | 7 | | 0.452881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.038791 | | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.050779 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.044995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196642 Printed all double excitations greater than 0.036493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6848 % Double Excitation Contribution (+/-): 0.7673 % / 2.5479 % ||T1||/||T2|| : 5.4004 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 | 11 | | 0.421347 | | 2 1 | 1 2 | 6 | | 0.307485 | | 2 1 | 2 2 | 7 | | 0.789464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.049252 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.049974 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037426 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.038283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.196657 Printed all double excitations greater than 0.036415 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= 0.332293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229140 6.235208 2 0.332319 9.042855 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.145379979467592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2179 % Double Excitation Contribution (+/-): 0.8253 % / 2.9568 % ||T1||/||T2|| : 5.0438 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 | 6 | | 0.901122 | | 2 1 | 2 2 | 7 | | -0.363981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046034 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.042022 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041807 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046487 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.041888 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.067563 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.068586 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.045835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196181 Printed all double excitations greater than 0.038895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6837 % Double Excitation Contribution (+/-): 0.7795 % / 2.5368 % ||T1||/||T2|| : 5.3994 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 | 11 | | -0.718236 | | 1 2 | 2 1 | 12 | | 0.310570 | | 1 2 | 3 1 | 13 | | 0.300163 | | 2 1 | 1 2 | 6 | | 0.197545 | | 2 1 | 2 2 | 7 | | 0.452874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.038736 | | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.050564 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.044838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036422 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229634 6.248667 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229639 6.248783 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.248060238063715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4238 % Double Excitation Contribution (+/-): 0.7858 % / 2.7903 % ||T1||/||T2|| : 5.1926 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 | 6 | | 0.901579 | | 2 1 | 2 2 | 7 | | -0.365376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044634 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.041168 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040331 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.045085 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.041032 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.063989 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | 0.065602 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.044864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037821 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.344481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308198401 6.2809273534 2 0.3366107519 9.1596444993 3 0.3420517122 9.3077005616 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.246878946430897 @@ 3 2 -106.141088034664747 @@ 3 3 -106.135647074326087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6271 % Double Excitation Contribution : 11.3729 % ||T1||/||T2|| : 2.7916 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 | 6 | | 0.874463 | | 3 1 | 2 2 | 7 | | -0.329796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090861 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.081699 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.093103 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.083351 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.134072 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.135413 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.088607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.188284 Printed all double excitations greater than 0.067447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2577 % Double Excitation Contribution : 9.7423 % ||T1||/||T2|| : 3.0438 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 | 13 | | -0.722588 | | 1 3 | 2 1 | 14 | | 0.287630 | | 1 3 | 3 1 | 15 | | 0.293163 | | 3 1 | 2 2 | 7 | | 0.415337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.071810 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085680 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.070651 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.099408 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.091992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.190008 Printed all double excitations greater than 0.062425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6088 % Double Excitation Contribution : 10.3912 % ||T1||/||T2|| : 2.9366 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 | 13 | | 0.405667 | | 3 1 | 1 2 | 6 | | 0.280027 | | 3 1 | 2 2 | 7 | | 0.773130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.107853 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.103074 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.073964 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.075190 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.084957 | | 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.064573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.189324 Printed all double excitations greater than 0.064471 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= 0.342052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230839 6.281450 2 0.336624 9.159997 3 0.342066 9.308098 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.135632473002175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6415 % Double Excitation Contribution : 11.3585 % ||T1||/||T2|| : 2.7936 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 | 6 | | 0.874524 | | 3 1 | 2 2 | 7 | | -0.329854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090802 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.081658 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.093044 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.083310 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.133930 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.135282 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.088544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.188299 Printed all double excitations greater than 0.067405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2682 % Double Excitation Contribution : 9.7318 % ||T1||/||T2|| : 3.0456 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 | 13 | | -0.722629 | | 1 3 | 2 1 | 14 | | 0.287628 | | 1 3 | 3 1 | 15 | | 0.293176 | | 3 1 | 2 2 | 7 | | 0.415362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.071766 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085635 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.070627 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.099306 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.091909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.190019 Printed all double excitations greater than 0.062392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6197 % Double Excitation Contribution : 10.3803 % ||T1||/||T2|| : 2.9383 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 | 13 | | 0.405720 | | 3 1 | 1 2 | 6 | | 0.280087 | | 3 1 | 2 2 | 7 | | 0.773147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.107772 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | -0.103003 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | 0.073926 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.075152 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.084917 | | 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.064548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.189335 Printed all double excitations greater than 0.064437 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= 0.336624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230867 6.282208 2 0.336638 9.160376 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.141061139968684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6753 % Double Excitation Contribution : 11.3247 % ||T1||/||T2|| : 2.7983 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 | 6 | | 0.874689 | | 3 1 | 2 2 | 7 | | -0.329913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090648 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.081574 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.092895 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.083228 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.133548 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.134971 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.088454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.188335 Printed all double excitations greater than 0.067304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2929 % Double Excitation Contribution : 9.7071 % ||T1||/||T2|| : 3.0499 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 | 13 | | -0.722708 | | 1 3 | 2 1 | 14 | | 0.287681 | | 1 3 | 3 1 | 15 | | 0.293244 | | 3 1 | 2 2 | 7 | | 0.415390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.071675 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085552 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.070586 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.099035 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.091659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.190045 Printed all double excitations greater than 0.062312 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231462 6.298404 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231458 6.298291 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.246240826219605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2607 % Double Excitation Contribution : 10.7393 % ||T1||/||T2|| : 2.8830 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 | 6 | | 0.877202 | | 3 1 | 2 2 | 7 | | -0.331720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087968 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.080010 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090292 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.081694 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.127041 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.129552 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.086647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.188956 Printed all double excitations greater than 0.065542 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.339454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2291045545 6.2342520554 2 0.3322989040 9.0423131497 3 0.3387166284 9.2169483147 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.248594232119729 @@ 3 2 -106.145399882558010 @@ 3 3 -106.138982158134851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2022 % Double Excitation Contribution (+/-): 0.8283 % / 2.9695 % ||T1||/||T2|| : 5.0330 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 | 6 | | 0.901047 | | 3 1 | 2 2 | 7 | | -0.363956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046592 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.041951 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046137 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.042083 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.067830 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.068809 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.045912 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6706 % Double Excitation Contribution (+/-): 0.7827 % / 2.5467 % ||T1||/||T2|| : 5.3884 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 | 13 | | -0.718209 | | 1 3 | 2 1 | 14 | | 0.310551 | | 1 3 | 3 1 | 15 | | 0.300096 | | 3 1 | 1 2 | 6 | | 0.197495 | | 3 1 | 2 2 | 7 | | 0.452869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.038791 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.050780 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.044995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196642 Printed all double excitations greater than 0.036493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6848 % Double Excitation Contribution (+/-): 0.7673 % / 2.5479 % ||T1||/||T2|| : 5.4004 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 | 13 | | 0.421338 | | 3 1 | 1 2 | 6 | | 0.307498 | | 3 1 | 2 2 | 7 | | 0.789465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.049252 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.049974 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037426 | | 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.038283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.196657 Printed all double excitations greater than 0.036416 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= 0.338717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229098 6.234065 2 0.332293 9.042158 3 0.338711 9.216784 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.138988200765823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2022 % Double Excitation Contribution (+/-): 0.8283 % / 2.9695 % ||T1||/||T2|| : 5.0330 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 | 6 | | 0.901051 | | 3 1 | 2 2 | 7 | | -0.363947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046592 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.041951 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046137 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.042083 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.067830 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.068809 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.045913 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6706 % Double Excitation Contribution (+/-): 0.7827 % / 2.5467 % ||T1||/||T2|| : 5.3884 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 | 13 | | -0.718204 | | 1 3 | 2 1 | 14 | | 0.310549 | | 1 3 | 3 1 | 15 | | 0.300094 | | 3 1 | 1 2 | 6 | | 0.197490 | | 3 1 | 2 2 | 7 | | 0.452881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.038791 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.050779 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.044995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196642 Printed all double excitations greater than 0.036493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6848 % Double Excitation Contribution (+/-): 0.7673 % / 2.5479 % ||T1||/||T2|| : 5.4004 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 | 13 | | 0.421347 | | 3 1 | 1 2 | 6 | | 0.307485 | | 3 1 | 2 2 | 7 | | 0.789464 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.049252 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.049974 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | -0.037426 | | 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.038283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.196657 Printed all double excitations greater than 0.036415 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= 0.332293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229140 6.235208 2 0.332319 9.042855 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.145379979467592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2179 % Double Excitation Contribution (+/-): 0.8253 % / 2.9568 % ||T1||/||T2|| : 5.0438 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 | 6 | | 0.901122 | | 3 1 | 2 2 | 7 | | -0.363981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046487 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.041888 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046034 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.042022 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.067563 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.068586 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.045835 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196181 Printed all double excitations greater than 0.038895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6837 % Double Excitation Contribution (+/-): 0.7795 % / 2.5368 % ||T1||/||T2|| : 5.3994 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 | 13 | | -0.718236 | | 1 3 | 2 1 | 14 | | 0.310570 | | 1 3 | 3 1 | 15 | | 0.300163 | | 3 1 | 1 2 | 6 | | 0.197545 | | 3 1 | 2 2 | 7 | | 0.452874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.038736 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.050564 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.044838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036422 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229634 6.248667 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229639 6.248783 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.248060238063715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4238 % Double Excitation Contribution (+/-): 0.7858 % / 2.7903 % ||T1||/||T2|| : 5.1926 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 | 6 | | 0.901579 | | 3 1 | 2 2 | 7 | | -0.365376 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.045085 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.041032 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044634 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.041168 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.063989 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | 0.065602 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.044864 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037821 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.459931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4157646923 11.3135327831 2 0.4176319076 11.3643422974 3 0.4586475921 12.4804358451 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.061934094270612 @@ 4 2 -106.060066878922981 @@ 4 3 -106.019051194490004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4117 % Double Excitation Contribution : 10.5883 % ||T1||/||T2|| : 2.9059 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 | 10 | | 0.625542 | | 2 3 | 2 1 | 11 | | -0.220620 | | 3 2 | 1 1 | 5 | | 0.625542 | | 3 2 | 2 1 | 6 | | -0.220620 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.096205 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070844 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.090926 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.096205 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.090926 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.189116 Printed all double excitations greater than 0.065079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5756 % Double Excitation Contribution : 10.4244 % ||T1||/||T2|| : 2.9314 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 | 10 | | 0.627579 | | 2 3 | 2 1 | 11 | | -0.218199 | | 3 2 | 1 1 | 5 | | -0.627579 | | 3 2 | 2 1 | 6 | | 0.218199 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.096661 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070207 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.091315 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.096661 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.091315 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.189289 Printed all double excitations greater than 0.064574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4967 % Double Excitation Contribution : 10.5033 % ||T1||/||T2|| : 2.9190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.944832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.094041 | | 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | 0.084377 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.128490 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.128248 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | 0.091760 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.094041 | | 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | 0.084377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.189205 Printed all double excitations greater than 0.064818 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= 0.458648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415776 11.313849 2 0.417644 11.364671 3 0.458654 12.480610 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.019044789774881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4207 % Double Excitation Contribution : 10.5793 % ||T1||/||T2|| : 2.9073 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 | 10 | | 0.625578 | | 2 3 | 2 1 | 11 | | -0.220619 | | 3 2 | 1 1 | 5 | | 0.625578 | | 3 2 | 2 1 | 6 | | -0.220619 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.096136 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070820 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.090871 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.096136 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.090871 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.189125 Printed all double excitations greater than 0.065052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5846 % Double Excitation Contribution : 10.4154 % ||T1||/||T2|| : 2.9328 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 | 10 | | 0.627617 | | 2 3 | 2 1 | 11 | | -0.218190 | | 3 2 | 1 1 | 5 | | -0.627617 | | 3 2 | 2 1 | 6 | | 0.218190 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.096591 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070180 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.091257 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.096591 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.091257 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.189298 Printed all double excitations greater than 0.064546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4967 % Double Excitation Contribution : 10.5033 % ||T1||/||T2|| : 2.9190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.944832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.094041 | | 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | 0.084377 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.128490 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | -0.128248 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | 0.091760 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.094041 | | 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | 0.084377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.189205 Printed all double excitations greater than 0.064818 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= 0.417644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416062 11.321632 2 0.417923 11.372271 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= 0.417923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416060 11.321582 2 0.417921 11.372222 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.059777309419943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7162 % Double Excitation Contribution : 10.2838 % ||T1||/||T2|| : 2.9537 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 | 10 | | 0.626500 | | 2 3 | 2 1 | 11 | | -0.221218 | | 3 2 | 1 1 | 5 | | 0.626500 | | 3 2 | 2 1 | 6 | | -0.221218 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.093254 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070165 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.088689 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.093254 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.088689 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.189437 Printed all double excitations greater than 0.064137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8821 % Double Excitation Contribution : 10.1179 % ||T1||/||T2|| : 2.9805 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 | 10 | | 0.628526 | | 2 3 | 2 1 | 11 | | -0.218825 | | 3 2 | 1 1 | 5 | | -0.628526 | | 3 2 | 2 1 | 6 | | 0.218825 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.093703 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069510 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.089070 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.093703 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.089070 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.069510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189612 Printed all double excitations greater than 0.063617 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416078 11.322071 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.061620310889282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7267 % Double Excitation Contribution : 10.2733 % ||T1||/||T2|| : 2.9553 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 | 10 | | 0.626532 | | 2 3 | 2 1 | 11 | | -0.221249 | | 3 2 | 1 1 | 5 | | 0.626532 | | 3 2 | 2 1 | 6 | | -0.221249 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | 0.093169 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070138 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.088621 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.093169 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.088621 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.189448 Printed all double excitations greater than 0.064104 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.460778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4126873920 11.2297951826 2 0.4170365063 11.3481406020 3 0.4597720438 12.5110337337 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.065011394562603 @@ 4 2 -106.060662280291893 @@ 4 3 -106.017926742738894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7087 % Double Excitation Contribution (+/-): 1.6189 % / 2.6724 % ||T1||/||T2|| : 4.7226 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 | 10 | | 0.636105 | | 2 3 | 2 1 | 11 | | -0.250451 | | 3 2 | 1 1 | 5 | | 0.636105 | | 3 2 | 2 1 | 6 | | -0.250451 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.048767 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.048834 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.045106 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.046129 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.048767 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.048834 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.045106 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.046129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5486 % Double Excitation Contribution (+/-): 1.6774 % / 2.7740 % ||T1||/||T2|| : 4.6330 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 | 10 | | 0.646458 | | 2 3 | 2 1 | 11 | | -0.229386 | | 3 2 | 1 1 | 5 | | -0.646458 | | 3 2 | 2 1 | 6 | | 0.229386 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.049830 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.049829 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.046079 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.047091 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.049830 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.049829 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.046079 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.047091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3670 % Double Excitation Contribution (+/-): 0.8024 % / 2.8306 % ||T1||/||T2|| : 5.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.979991 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 2 | 23 7 | (+) 167 | -0.039220 | | 3 1 1 2 | 2 1 2 1 | 7 11 | (+) 247 | -0.039220 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.049799 | | 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | -0.044449 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.067142 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.067000 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | -0.046546 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.049799 | | 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | -0.044449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038121 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= 0.459772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412680 11.229585 2 0.417029 11.347931 3 0.459763 12.510786 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.017935859420461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7087 % Double Excitation Contribution (+/-): 1.6189 % / 2.6724 % ||T1||/||T2|| : 4.7226 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 | 10 | | 0.636105 | | 2 3 | 2 1 | 11 | | -0.250451 | | 3 2 | 1 1 | 5 | | 0.636105 | | 3 2 | 2 1 | 6 | | -0.250451 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.048767 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.048834 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.045106 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.046129 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.048767 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.048834 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.045106 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.046129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5486 % Double Excitation Contribution (+/-): 1.6774 % / 2.7740 % ||T1||/||T2|| : 4.6330 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 | 10 | | 0.646458 | | 2 3 | 2 1 | 11 | | -0.229386 | | 3 2 | 1 1 | 5 | | -0.646458 | | 3 2 | 2 1 | 6 | | 0.229386 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.049830 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.049829 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.046079 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.047091 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.049830 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.049829 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.046079 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.047091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3670 % Double Excitation Contribution (+/-): 0.8024 % / 2.8306 % ||T1||/||T2|| : 5.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.979991 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 2 | 23 7 | (+) 167 | -0.039220 | | 3 1 1 2 | 2 1 2 1 | 7 11 | (+) 247 | -0.039220 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.049799 | | 4 1 1 1 | 2 8 1 1 | 2 8 | (-) 676 | -0.044449 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.067142 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | 0.067000 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | -0.046546 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.049799 | | 2 1 3 1 | 2 7 1 1 | 11 7 | (-) 671 | -0.044449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038121 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= 0.417029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412955 11.237068 2 0.417335 11.356271 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= 0.417335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412957 11.237131 2 0.417338 11.356334 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.060361181845920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8746 % Double Excitation Contribution (+/-): 1.5376 % / 2.5878 % ||T1||/||T2|| : 4.8208 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 | 10 | | 0.636438 | | 2 3 | 2 1 | 11 | | -0.251095 | | 3 2 | 1 1 | 5 | | 0.636438 | | 3 2 | 2 1 | 6 | | -0.251095 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.046908 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.047297 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.043712 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.044950 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.046908 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.047297 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.043712 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.044950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7206 % Double Excitation Contribution (+/-): 1.5927 % / 2.6867 % ||T1||/||T2|| : 4.7294 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 | 10 | | 0.646888 | | 2 3 | 2 1 | 11 | | -0.229898 | | 3 2 | 1 1 | 5 | | -0.646888 | | 3 2 | 2 1 | 6 | | 0.229898 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.047917 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.048246 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.044648 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.045878 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.047917 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.048246 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.044648 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.045878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195674 Printed all double excitations greater than 0.041374 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412981 11.237780 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.064717948942459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8887 % Double Excitation Contribution (+/-): 1.5311 % / 2.5802 % ||T1||/||T2|| : 4.8294 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 | 10 | | 0.636478 | | 2 3 | 2 1 | 11 | | -0.251145 | | 3 2 | 1 1 | 5 | | 0.636478 | | 3 2 | 2 1 | 6 | | -0.251145 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.046751 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.047153 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.043594 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.044840 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.046751 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.047153 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.043594 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.044840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040553 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.2730201070 Total MP2 energy: -106.4723915857 Total CC2 energy: -106.4800128685 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1183482 | 3.22042 | 25974.433 | 88.96 | | ^1A1 | 2 | 0.2064777 | 5.61854 | 45316.617 | 90.52 | | ^1A1 | 3 | 0.2606795 | 7.09345 | 57212.529 | 88.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1189748 | 3.23747 | 26111.951 | 97.40 | | ^3A1 | 2 | 0.2049534 | 5.57706 | 44982.065 | 96.60 | | ^3A1 | 3 | 0.2605661 | 7.09036 | 57187.649 | 96.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1934174 | 5.26316 | 42450.219 | 88.75 | | ^1B1 | 2 | 0.3100664 | 8.43733 | 68051.700 | 90.83 | | ^1B1 | 3 | 0.3139140 | 8.54203 | 68896.154 | 90.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1932595 | 5.25886 | 42415.551 | 96.30 | | ^3B1 | 2 | 0.3068701 | 8.35036 | 67350.191 | 96.86 | | ^3B1 | 3 | 0.3123286 | 8.49889 | 68548.197 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1934174 | 5.26316 | 42450.219 | 88.75 | | ^1B2 | 2 | 0.3100664 | 8.43733 | 68051.700 | 90.83 | | ^1B2 | 3 | 0.3139140 | 8.54203 | 68896.154 | 90.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1932595 | 5.25886 | 42415.551 | 96.30 | | ^3B2 | 2 | 0.3068701 | 8.35036 | 67350.191 | 96.86 | | ^3B2 | 3 | 0.3123286 | 8.49889 | 68548.197 | 97.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3824331 | 10.40653 | 83934.370 | 90.51 | | ^1A2 | 2 | 0.3839107 | 10.44674 | 84258.653 | 90.65 | | ^1A2 | 3 | 0.4301954 | 11.70621 | 94416.968 | 90.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3806358 | 10.35763 | 83539.900 | 96.24 | | ^3A2 | 2 | 0.3836452 | 10.43952 | 84200.398 | 96.11 | | ^3A2 | 3 | 0.4314707 | 11.74091 | 94696.869 | 96.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3616646448 2 ^1A1 -106.2735351653 3 ^1A1 -106.2193334043 1 ^3A1 -106.3610380632 2 ^3A1 -106.2750594973 3 ^3A1 -106.2194467666 1 ^1B1 -106.2865954375 2 ^1B1 -106.1699465057 3 ^1B1 -106.1660988911 1 ^3B1 -106.2867533962 2 ^3B1 -106.1731428144 3 ^3B1 -106.1676842983 1 ^1B2 -106.2865954375 2 ^1B2 -106.1699465057 3 ^1B2 -106.1660988911 1 ^3B2 -106.2867533962 2 ^3B2 -106.1731428144 3 ^3B2 -106.1676842983 1 ^1A2 -106.0975797344 2 ^1A2 -106.0961021921 3 ^1A2 -106.0498175039 1 ^3A2 -106.0993770716 2 ^3A2 -106.0963676234 3 ^3A2 -106.0485421799 Total SCF energy: -106.2730201070 Total RSTAR energy: -106.4800128685 Total CCSD energy: -106.4727636478 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1574791 | 4.28522 | 34562.671 | 94.58 | | ^1A1 | 2 | 0.2490141 | 6.77602 | 54652.286 | 95.15 | | ^1A1 | 3 | 0.3088587 | 8.40447 | 67786.650 | 94.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1427205 | 3.88362 | 31323.538 | 98.46 | | ^3A1 | 2 | 0.2409767 | 6.55731 | 52888.273 | 98.35 | | ^3A1 | 3 | 0.3058412 | 8.32236 | 67124.388 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2342250 | 6.37359 | 51406.437 | 94.75 | | ^1B1 | 2 | 0.3379617 | 9.19641 | 74174.013 | 95.06 | | ^1B1 | 3 | 0.3444807 | 9.37380 | 75604.775 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2314342 | 6.29765 | 50793.943 | 98.31 | | ^3B1 | 2 | 0.3326230 | 9.05113 | 73002.313 | 98.48 | | ^3B1 | 3 | 0.3394540 | 9.23701 | 74501.551 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2342250 | 6.37359 | 51406.437 | 94.75 | | ^1B2 | 2 | 0.3379617 | 9.19641 | 74174.013 | 95.06 | | ^1B2 | 3 | 0.3444807 | 9.37380 | 75604.775 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2314342 | 6.29765 | 50793.943 | 98.31 | | ^3B2 | 2 | 0.3326230 | 9.05113 | 73002.313 | 98.48 | | ^3B2 | 3 | 0.3394540 | 9.23701 | 74501.551 | 98.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4196856 | 11.42022 | 92110.331 | 95.29 | | ^1A2 | 2 | 0.4213668 | 11.46597 | 92479.318 | 95.48 | | ^1A2 | 3 | 0.4599308 | 12.51535 | 100943.143 | 94.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4156083 | 11.30928 | 91215.480 | 98.46 | | ^3A2 | 2 | 0.4207302 | 11.44865 | 92339.597 | 98.39 | | ^3A2 | 3 | 0.4607781 | 12.53841 | 101129.106 | 98.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3152845296 2 ^1A1 -106.2237495083 3 ^1A1 -106.1639049403 1 ^3A1 -106.3300431038 2 ^3A1 -106.2317869434 3 ^3A1 -106.1669224280 1 ^1B1 -106.2385386835 2 ^1B1 -106.1348019721 3 ^1B1 -106.1282829409 1 ^3B1 -106.2413294111 2 ^3B1 -106.1401406344 3 ^3B1 -106.1333096013 1 ^1B2 -106.2385386835 2 ^1B2 -106.1348019721 3 ^1B2 -106.1282829409 1 ^3B2 -106.2413294111 2 ^3B2 -106.1401406344 3 ^3B2 -106.1333096013 1 ^1A2 -106.0530780939 2 ^1A2 -106.0513968686 3 ^1A2 -106.0128328446 1 ^3A2 -106.0571553358 2 ^3A2 -106.0520334810 3 ^3A2 -106.0119855318 Total SCF energy: -106.2730201070 Total RSTAR energy: -106.4727636478 Total CC3 energy: -106.4776987866 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1521635 | 4.14058 | 33396.033 | 88.63 | | ^1A1 | 2 | 0.2456612 | 6.68478 | 53916.392 | 90.37 | | ^1A1 | 3 | 0.3037866 | 8.26645 | 66673.454 | 89.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1447328 | 3.93838 | 31765.172 | 97.20 | | ^3A1 | 2 | 0.2405671 | 6.54616 | 52798.367 | 96.49 | | ^3A1 | 3 | 0.3020334 | 8.21875 | 66288.666 | 95.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2314580 | 6.29829 | 50799.150 | 89.26 | | ^1B1 | 2 | 0.3366376 | 9.16038 | 73883.423 | 90.29 | | ^1B1 | 3 | 0.3420663 | 9.30810 | 75074.877 | 89.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2296385 | 6.24878 | 50399.835 | 96.42 | | ^3B1 | 2 | 0.3323188 | 9.04285 | 72935.547 | 96.68 | | ^3B1 | 3 | 0.3387106 | 9.21678 | 74338.380 | 96.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2314580 | 6.29829 | 50799.150 | 89.26 | | ^1B2 | 2 | 0.3366376 | 9.16038 | 73883.423 | 90.29 | | ^1B2 | 3 | 0.3420663 | 9.30810 | 75074.877 | 89.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2296385 | 6.24878 | 50399.835 | 96.42 | | ^3B2 | 2 | 0.3323188 | 9.04285 | 72935.547 | 96.68 | | ^3B2 | 3 | 0.3387106 | 9.21678 | 74338.380 | 96.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4160785 | 11.32207 | 91318.669 | 89.73 | | ^1A2 | 2 | 0.4179215 | 11.37222 | 91723.161 | 89.88 | | ^1A2 | 3 | 0.4586540 | 12.48061 | 100662.916 | 89.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4129808 | 11.23778 | 90638.816 | 95.89 | | ^3A2 | 2 | 0.4173376 | 11.35633 | 91595.016 | 95.72 | | ^3A2 | 3 | 0.4597629 | 12.51079 | 100906.298 | 96.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3255352650 2 ^1A1 -106.2320376272 3 ^1A1 -106.1739121735 1 ^3A1 -106.3329660106 2 ^3A1 -106.2371317224 3 ^3A1 -106.1756653960 1 ^1B1 -106.2462408262 2 ^1B1 -106.1410611400 3 ^1B1 -106.1356324730 1 ^3B1 -106.2480602381 2 ^3B1 -106.1453799795 3 ^3B1 -106.1389882008 1 ^1B2 -106.2462408262 2 ^1B2 -106.1410611400 3 ^1B2 -106.1356324730 1 ^3B2 -106.2480602381 2 ^3B2 -106.1453799795 3 ^3B2 -106.1389882008 1 ^1A2 -106.0616203109 2 ^1A2 -106.0597773094 3 ^1A2 -106.0190447898 1 ^3A2 -106.0647179489 2 ^3A2 -106.0603611818 3 ^3A2 -106.0179358594 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 620.516 103.165 Date and time (Linux) : Wed Oct 9 16:46:13 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 21 seconds Total wall time used in DALTON: 1 minute 43 seconds Date and time (Linux) : Wed Oct 9 16:46:13 2019 Host name : nazare063.cluster