************************************************************************ *************** 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 16:38:50 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 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 *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: 0.08 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 16:38:50 2019 Host name : nazare062.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 -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 : 0.035 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 16:38:50 2019 Host name : nazare062.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 : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:38:50 2019 Host name : nazare062.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -106.4858072371687996 Iter. 1: Coupled cluster CC2 energy : -106.4853017892555300 Iter. 2: Coupled cluster CC2 energy : -106.4902636620751792 Iter. 3: Coupled cluster CC2 energy : -106.4925583079627955 Iter. 4: Coupled cluster CC2 energy : -106.4936558987723316 Iter. 5: Coupled cluster CC2 energy : -106.4940431363302764 Iter. 6: Coupled cluster CC2 energy : -106.4942432789370486 Iter. 7: Coupled cluster CC2 energy : -106.4943562340192926 Iter. 8: Coupled cluster CC2 energy : -106.4943723684169328 Iter. 9: Coupled cluster CC2 energy : -106.4943694964322418 Iter. 10: Coupled cluster CC2 energy : -106.4943665987395462 Iter. 11: Coupled cluster CC2 energy : -106.4943625232979798 Iter. 12: Coupled cluster CC2 energy : -106.4943609148176336 Iter. 13: Coupled cluster CC2 energy : -106.4943604834097641 Iter. 14: Coupled cluster CC2 energy : -106.4943599471764060 Iter. 15: Coupled cluster CC2 energy : -106.4943597533759316 Iter. 16: Coupled cluster CC2 energy : -106.4943596522438014 Iter. 17: Coupled cluster CC2 energy : -106.4943596422793632 CC2 energy converged to within 0.10D-07 is -106.494359642279 Final 2-norm of the CC vector function: 6.30907300D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2730201070 Total MP2 energy: -106.4858072372 Total CC2 energy: -106.4943596423 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1127517190 3.0681303453 2 0.2004147121 5.4535617336 3 0.2546183472 6.9285176726 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.381607923307172 @@ 1 2 -106.293944930132341 @@ 1 3 -106.239741295076598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6142 % Double Excitation Contribution : 11.3858 % ||T1||/||T2|| : 2.7898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.844801 | | 1 1 | 2 4 | 38 | | -0.227231 | | 1 1 | 3 4 | 39 | | -0.328534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.141889 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.142458 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.100530 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.092284 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.076964 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.076964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.188270 Printed all double excitations greater than 0.067486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2447 % Double Excitation Contribution : 9.7553 % ||T1||/||T2|| : 3.0415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.904300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.103585 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.139995 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.084197 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.073938 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.075462 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.073938 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.075462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.189994 Printed all double excitations greater than 0.062467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4271 % Double Excitation Contribution : 11.5729 % ||T1||/||T2|| : 2.7642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.351242 | | 1 1 | 3 4 | 39 | | 0.865578 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.074862 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.132942 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.133652 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.104173 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.081344 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.069947 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.081344 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.069947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.188071 Printed all double excitations greater than 0.068038 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1134466745 3.0870410476 2 0.1989838400 5.4146257228 3 0.2544833974 6.9248455029 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.380912967762384 @@ 1 2 -106.295375802244664 @@ 1 3 -106.239876244835415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3588 % Double Excitation Contribution (+/-): 0.8022 % / 1.8390 % ||T1||/||T2|| : 6.0713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.872209 | | 1 1 | 2 4 | 38 | | -0.281172 | | 1 1 | 3 4 | 39 | | -0.347235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.044206 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.048090 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.033821 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.040715 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.034211 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.033821 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.040715 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.034211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.032504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5138 % Double Excitation Contribution (+/-): 0.8805 % / 2.6057 % ||T1||/||T2|| : 5.2616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.228875 | | 1 1 | 2 4 | 38 | | 0.925856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.091925 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.053189 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.038121 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.038663 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.038121 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.038663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196483 Printed all double excitations greater than 0.037343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9622 % Double Excitation Contribution (+/-): 0.9745 % / 3.0633 % ||T1||/||T2|| : 4.8750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.363504 | | 1 1 | 3 4 | 39 | | 0.902183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.043092 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.084412 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.061196 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.047967 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.042710 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.042710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040188 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1872656842 5.0957584808 2 0.3048608624 8.2956860570 3 0.3120464802 8.4912166641 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.307093958127339 @@ 2 2 -106.189498779890869 @@ 2 3 -106.182313162077975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3944 % Double Excitation Contribution : 11.6056 % ||T1||/||T2|| : 2.7598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.904561 | | 2 1 | 2 4 | 17 | | -0.243929 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.084201 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.078097 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.082123 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.076773 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.160810 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.147193 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.099260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.188037 Printed all double excitations greater than 0.068134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2394 % Double Excitation Contribution : 9.7606 % ||T1||/||T2|| : 3.0406 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 | 21 | | -0.249887 | | 2 1 | 1 4 | 16 | | 0.222456 | | 2 1 | 2 4 | 17 | | 0.876675 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.131360 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.110616 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.085072 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.081820 | | 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.064847 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.074295 | | 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.063016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2243 % Double Excitation Contribution : 9.7757 % ||T1||/||T2|| : 3.0380 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 | 21 | | 0.821667 | | 1 2 | 2 1 | 22 | | -0.244463 | | 1 2 | 3 1 | 23 | | -0.293214 | | 2 1 | 2 4 | 17 | | 0.263406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | 0.131265 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | -0.098541 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.076717 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.093655 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.070085 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.075209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062532 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1871392419 5.0923178110 2 0.3019117258 8.2154359689 3 0.3103447276 8.4449096190 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.307220400420917 @@ 2 2 -106.192447916455563 @@ 2 3 -106.184014914726205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2042 % Double Excitation Contribution (+/-): 0.8741 % / 2.9217 % ||T1||/||T2|| : 5.0344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.938474 | | 2 1 | 2 4 | 17 | | -0.268784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042865 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.040250 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042558 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.039779 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.076548 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.071822 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.052362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196168 Printed all double excitations greater than 0.038965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7384 % Double Excitation Contribution (+/-): 0.7447 % / 2.5168 % ||T1||/||T2|| : 5.4461 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 | 21 | | -0.270067 | | 2 1 | 1 4 | 16 | | 0.244874 | | 2 1 | 2 4 | 17 | | 0.896454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.064083 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.055348 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.043574 | | 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.037348 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.037796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196711 Printed all double excitations greater than 0.036120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0590 % Double Excitation Contribution (+/-): 0.7941 % / 2.1469 % ||T1||/||T2|| : 5.7447 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 | 21 | | 0.829199 | | 1 2 | 2 1 | 22 | | -0.280446 | | 1 2 | 3 1 | 23 | | -0.299374 | | 2 1 | 2 4 | 17 | | 0.307174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | -0.055915 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | 0.046369 | | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.040260 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.039291 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.036689 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.034733 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.037772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034299 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1872656842 5.0957584808 2 0.3048608624 8.2956860570 3 0.3120464802 8.4912166641 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.307093958127339 @@ 3 2 -106.189498779890883 @@ 3 3 -106.182313162077975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3944 % Double Excitation Contribution : 11.6056 % ||T1||/||T2|| : 2.7598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.904561 | | 3 1 | 2 4 | 17 | | -0.243929 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.082123 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.076773 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.084201 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.078097 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.160810 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.147193 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.099260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.188037 Printed all double excitations greater than 0.068134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2394 % Double Excitation Contribution : 9.7606 % ||T1||/||T2|| : 3.0406 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 | 23 | | -0.249887 | | 3 1 | 1 4 | 16 | | 0.222456 | | 3 1 | 2 4 | 17 | | 0.876675 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.131360 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.110616 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.085072 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.074295 | | 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.063016 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.081820 | | 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.064847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.189989 Printed all double excitations greater than 0.062484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2243 % Double Excitation Contribution : 9.7757 % ||T1||/||T2|| : 3.0380 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 | 23 | | 0.821667 | | 1 3 | 2 1 | 24 | | -0.244463 | | 1 3 | 3 1 | 25 | | -0.293214 | | 3 1 | 2 4 | 17 | | 0.263406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.093655 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.070085 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.131265 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | -0.098541 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.076717 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.075209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062532 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1871392419 5.0923178110 2 0.3019117258 8.2154359689 3 0.3103447276 8.4449096190 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.307220400420917 @@ 3 2 -106.192447916455563 @@ 3 3 -106.184014914726220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2042 % Double Excitation Contribution (+/-): 0.8741 % / 2.9217 % ||T1||/||T2|| : 5.0344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.938474 | | 3 1 | 2 4 | 17 | | -0.268784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042558 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.039779 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042865 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.040250 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.076548 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.071822 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.052362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196168 Printed all double excitations greater than 0.038965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7384 % Double Excitation Contribution (+/-): 0.7447 % / 2.5168 % ||T1||/||T2|| : 5.4461 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 | 23 | | -0.270067 | | 3 1 | 1 4 | 16 | | 0.244874 | | 3 1 | 2 4 | 17 | | 0.896454 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.064083 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.055348 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.043574 | | 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.037796 | | 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.037348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196711 Printed all double excitations greater than 0.036120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0590 % Double Excitation Contribution (+/-): 0.7941 % / 2.1469 % ||T1||/||T2|| : 5.7447 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 | 23 | | 0.829199 | | 1 3 | 2 1 | 24 | | -0.280446 | | 1 3 | 3 1 | 25 | | -0.299374 | | 3 1 | 2 4 | 17 | | 0.307174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.039291 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.034733 | | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | -0.055915 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | 0.046369 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.040260 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.037772 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.036689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034299 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3807112946 10.3596813118 2 0.3822152611 10.4006063213 3 0.4239605375 11.5365530752 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.113648347629990 @@ 4 2 -106.112144381158458 @@ 4 3 -106.070399104799577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2312 % Double Excitation Contribution : 9.7688 % ||T1||/||T2|| : 3.0392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.648254 | | 3 2 | 1 1 | 9 | | 0.648254 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066970 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.096339 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.087406 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.096339 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.087406 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.189980 Printed all double excitations greater than 0.062510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3693 % Double Excitation Contribution : 9.6307 % ||T1||/||T2|| : 3.0632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.649474 | | 3 2 | 1 1 | 9 | | 0.649474 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066297 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.096732 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.087760 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.096732 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.087760 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.066297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.190126 Printed all double excitations greater than 0.062067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3156 % Double Excitation Contribution : 9.6844 % ||T1||/||T2|| : 3.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.949571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.139080 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.123448 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.082763 | | 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | 0.075327 | | 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | 0.062914 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.082763 | | 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | 0.075327 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | 0.088167 | | 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | 0.062914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.190069 Printed all double excitations greater than 0.062240 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3789604388 10.3120381010 2 0.3819360186 10.3930077466 3 0.4252788483 11.5724261380 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.115399203462331 @@ 4 2 -106.112423623648397 @@ 4 3 -106.069080793961120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1049 % Double Excitation Contribution (+/-): 1.4372 % / 2.4579 % ||T1||/||T2|| : 4.9672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.662673 | | 3 2 | 1 1 | 9 | | 0.662673 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.043002 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.049037 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.039736 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.044467 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.043002 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.049037 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.039736 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.044467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.196066 Printed all double excitations greater than 0.039472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9669 % Double Excitation Contribution (+/-): 1.4818 % / 2.5513 % ||T1||/||T2|| : 4.8780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.668508 | | 3 2 | 1 1 | 9 | | 0.668508 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.043658 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.049756 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.040355 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.045135 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.043658 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.049756 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.040355 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.045135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7153 % Double Excitation Contribution (+/-): 0.7772 % / 2.5075 % ||T1||/||T2|| : 5.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.981959 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.069296 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.062407 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.042858 | | 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | -0.038976 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.042858 | | 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | -0.038976 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | -0.047108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036248 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -106.4943596422793632 Iter. 1: Coupled cluster CCSD energy : -106.4821550332996765 Iter. 2: Coupled cluster CCSD energy : -106.4853232810450123 Iter. 3: Coupled cluster CCSD energy : -106.4868630118592137 Iter. 4: Coupled cluster CCSD energy : -106.4863193298458981 Iter. 5: Coupled cluster CCSD energy : -106.4859082170329287 Iter. 6: Coupled cluster CCSD energy : -106.4858585307568006 Iter. 7: Coupled cluster CCSD energy : -106.4858375259212551 Iter. 8: Coupled cluster CCSD energy : -106.4858585842334833 Iter. 9: Coupled cluster CCSD energy : -106.4858655278152355 Iter. 10: Coupled cluster CCSD energy : -106.4858643999653225 Iter. 11: Coupled cluster CCSD energy : -106.4858654979921084 Iter. 12: Coupled cluster CCSD energy : -106.4858659046887936 Iter. 13: Coupled cluster CCSD energy : -106.4858657443199377 Iter. 14: Coupled cluster CCSD energy : -106.4858656125577170 Iter. 15: Coupled cluster CCSD energy : -106.4858655985795792 Iter. 16: Coupled cluster CCSD energy : -106.4858655900691815 CCSD energy converged to within 0.10D-07 is -106.485865590069 Final 2-norm of the CC vector function: 5.43528964D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2730201070 Total RSTAR energy: -106.4943596423 Total CCSD energy: -106.4858655901 +--------------------------------------------+ ! 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: 3130 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 0.1530495769 4.1646908404 2 0.2445443698 6.6543908036 3 0.3044881171 8.2855431404 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.332816013163097 @@ 1 2 -106.241321220245851 @@ 1 3 -106.181377473018728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4805 % Double Excitation Contribution : 5.5195 % ||T1||/||T2|| : 4.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.834774 | | 1 1 | 2 4 | 38 | | -0.298309 | | 1 1 | 3 4 | 39 | | -0.363318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.060256 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.082478 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.052147 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.052498 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.051781 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.050780 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.049732 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.048763 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.050780 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.049732 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.048763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194402 Printed all double excitations greater than 0.046987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0781 % Double Excitation Contribution : 4.9219 % ||T1||/||T2|| : 4.3952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.253149 | | 1 1 | 2 4 | 38 | | 0.894572 | | 1 1 | 3 4 | 39 | | -0.203897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.072042 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.048356 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.055112 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.057664 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.049177 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.055338 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.052557 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.049177 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.055338 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.052557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195016 Printed all double excitations greater than 0.044371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7426 % Double Excitation Contribution : 5.2574 % ||T1||/||T2|| : 4.2451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.418019 | | 1 1 | 3 4 | 39 | | 0.869042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.053994 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.070615 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.061375 | | 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | -0.055654 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.055175 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.053374 | | 2 1 2 1 | 4 3 1 4 | 52 39 | 1365 | 0.051696 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.055175 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.053374 | | 3 1 3 1 | 4 3 1 4 | 57 39 | 1635 | 0.051696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194672 Printed all double excitations greater than 0.045858 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.1385125539 3.7691183216 2 0.2365791150 6.4376451943 3 0.3015044099 8.2043523378 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.347353036186476 @@ 1 2 -106.249286475068473 @@ 1 3 -106.184361180205144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4524 % Double Excitation Contribution (+/-): 0.4080 % / 1.1396 % ||T1||/||T2|| : 7.9760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.834732 | | 1 1 | 2 4 | 38 | | -0.360959 | | 1 1 | 3 4 | 39 | | -0.373975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.029604 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.025093 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.028032 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.026087 | | 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.024921 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.028032 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.026087 | | 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.024921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3282 % Double Excitation Contribution (+/-): 0.4204 % / 1.2514 % ||T1||/||T2|| : 7.6692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.290122 | | 1 1 | 2 4 | 38 | | 0.885919 | | 1 1 | 3 4 | 39 | | -0.260222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.040660 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.032372 | | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.028524 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.028492 | | 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | 0.026383 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.028492 | | 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | 0.026383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2053 % Double Excitation Contribution (+/-): 0.4437 % / 1.3510 % ||T1||/||T2|| : 7.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.447178 | | 1 1 | 3 4 | 39 | | 0.868811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.035720 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.030465 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.029066 | | 1 1 1 1 | 8 3 4 4 | 44 39 | (-) 985 | -0.026832 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.028318 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.026879 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.028318 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.026879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026793 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2296658370 6.2495253301 2 0.3359222696 9.1409099438 3 0.3416918227 9.2979074686 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.256199753084189 @@ 2 2 -106.149943320430552 @@ 2 3 -106.144173767381730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6765 % Double Excitation Contribution : 5.3235 % ||T1||/||T2|| : 4.2172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.899478 | | 2 1 | 2 4 | 17 | | -0.349268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.057262 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.058065 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.053436 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.054644 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.056323 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.052765 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.064726 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.072386 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.059303 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.056521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194604 Printed all double excitations greater than 0.046146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9777 % Double Excitation Contribution : 5.0223 % ||T1||/||T2|| : 4.3487 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 | 21 | | -0.543187 | | 1 2 | 2 1 | 22 | | 0.231464 | | 1 2 | 3 1 | 23 | | 0.224001 | | 2 1 | 1 4 | 16 | | 0.285058 | | 2 1 | 2 4 | 17 | | 0.676981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.048522 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.045830 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.049233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194913 Printed all double excitations greater than 0.044821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7368 % Double Excitation Contribution : 5.2632 % ||T1||/||T2|| : 4.2426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.640910 | | 1 2 | 2 1 | 22 | | -0.259962 | | 1 2 | 3 1 | 23 | | -0.252515 | | 2 1 | 1 4 | 16 | | 0.215811 | | 2 1 | 2 4 | 17 | | 0.589639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.048911 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.046702 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.056205 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.046620 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.048815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194666 Printed all double excitations greater than 0.045883 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2268594474 6.1731595844 2 0.3314009440 9.0178784143 3 0.3359654410 9.1420846965 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.259006142685436 @@ 2 2 -106.154464646084350 @@ 2 3 -106.149900149062006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2947 % Double Excitation Contribution (+/-): 0.3891 % / 1.3162 % ||T1||/||T2|| : 7.5921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.904871 | | 2 1 | 2 4 | 17 | | -0.379808 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.027326 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.028635 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026672 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.027647 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.028447 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026592 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.030834 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.035095 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.030308 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4094 % Double Excitation Contribution (+/-): 0.3536 % / 1.2370 % ||T1||/||T2|| : 7.8658 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 | 21 | | -0.649413 | | 1 2 | 2 1 | 22 | | 0.299570 | | 1 2 | 3 1 | 23 | | 0.274302 | | 2 1 | 1 4 | 16 | | 0.250994 | | 2 1 | 2 4 | 17 | | 0.559412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.025445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4314 % Double Excitation Contribution (+/-): 0.3612 % / 1.2074 % ||T1||/||T2|| : 7.9217 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 | 21 | | 0.510466 | | 1 2 | 2 1 | 22 | | -0.232968 | | 1 2 | 3 1 | 23 | | -0.203258 | | 2 1 | 1 4 | 16 | | 0.303819 | | 2 1 | 2 4 | 17 | | 0.721581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.025281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025048 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2296658370 6.2495253301 2 0.3359222696 9.1409099438 3 0.3416918227 9.2979074686 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.256199753084189 @@ 3 2 -106.149943320430552 @@ 3 3 -106.144173767381730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6765 % Double Excitation Contribution : 5.3235 % ||T1||/||T2|| : 4.2172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.899478 | | 3 1 | 2 4 | 17 | | -0.349268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.054644 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.056323 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.052765 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.057262 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.058065 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.053436 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.064726 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.072386 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.059303 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.056521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194604 Printed all double excitations greater than 0.046146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9777 % Double Excitation Contribution : 5.0223 % ||T1||/||T2|| : 4.3487 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 | 23 | | -0.543187 | | 1 3 | 2 1 | 24 | | 0.231464 | | 1 3 | 3 1 | 25 | | 0.224001 | | 3 1 | 1 4 | 16 | | 0.285058 | | 3 1 | 2 4 | 17 | | 0.676981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.048522 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.045830 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.049233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194913 Printed all double excitations greater than 0.044821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7368 % Double Excitation Contribution : 5.2632 % ||T1||/||T2|| : 4.2426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.640910 | | 1 3 | 2 1 | 24 | | -0.259962 | | 1 3 | 3 1 | 25 | | -0.252515 | | 3 1 | 1 4 | 16 | | 0.215811 | | 3 1 | 2 4 | 17 | | 0.589639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.048911 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.046702 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.056205 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.048815 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.046620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194666 Printed all double excitations greater than 0.045883 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2268594474 6.1731595844 2 0.3314009440 9.0178784143 3 0.3359654410 9.1420846965 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.259006142685436 @@ 3 2 -106.154464646084350 @@ 3 3 -106.149900149062006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2947 % Double Excitation Contribution (+/-): 0.3891 % / 1.3162 % ||T1||/||T2|| : 7.5921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.904871 | | 3 1 | 2 4 | 17 | | -0.379808 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.027647 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.028447 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026592 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.027326 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.028635 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026672 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.030834 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.035095 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.030308 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4094 % Double Excitation Contribution (+/-): 0.3536 % / 1.2370 % ||T1||/||T2|| : 7.8658 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 | 23 | | -0.649413 | | 1 3 | 2 1 | 24 | | 0.299570 | | 1 3 | 3 1 | 25 | | 0.274302 | | 3 1 | 1 4 | 16 | | 0.250994 | | 3 1 | 2 4 | 17 | | 0.559412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.025445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4314 % Double Excitation Contribution (+/-): 0.3612 % / 1.2074 % ||T1||/||T2|| : 7.9217 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 | 23 | | 0.510466 | | 1 3 | 2 1 | 24 | | -0.232968 | | 1 3 | 3 1 | 25 | | -0.203258 | | 3 1 | 1 4 | 16 | | 0.303819 | | 3 1 | 2 4 | 17 | | 0.721581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.025281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025048 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.4192468138 11.4082861288 2 0.4209526103 11.4547032118 3 0.4552068521 12.3868085481 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.066618776279341 @@ 4 2 -106.064912979813940 @@ 4 3 -106.030658737946140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2831 % Double Excitation Contribution : 4.7169 % ||T1||/||T2|| : 4.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.643015 | | 2 3 | 2 1 | 15 | | -0.233620 | | 3 2 | 1 1 | 9 | | 0.643015 | | 3 2 | 2 1 | 10 | | -0.233620 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.049163 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.048312 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.049163 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.048312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4767 % Double Excitation Contribution : 4.5233 % ||T1||/||T2|| : 4.5943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.644586 | | 2 3 | 2 1 | 15 | | 0.232715 | | 3 2 | 1 1 | 9 | | 0.644586 | | 3 2 | 2 1 | 10 | | -0.232715 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.048012 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.047861 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.048012 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.047861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6808 % Double Excitation Contribution : 5.3192 % ||T1||/||T2|| : 4.2190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.971578 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.065768 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.071579 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.061293 | | 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | 0.061542 | | 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | 0.059579 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.061293 | | 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | 0.061542 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | 0.062243 | | 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | 0.059579 | | 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.060041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.194608 Printed all double excitations greater than 0.046127 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.4151523371 11.2968697516 2 0.4202998150 11.4369397487 3 0.4561053816 12.4112587783 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.070713252930133 @@ 4 2 -106.065565775093333 @@ 4 3 -106.029760208492135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4541 % Double Excitation Contribution (+/-): 0.4278 % / 1.1181 % ||T1||/||T2|| : 7.9804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.640152 | | 2 3 | 2 1 | 15 | | -0.264126 | | 3 2 | 1 1 | 9 | | 0.640152 | | 3 2 | 2 1 | 10 | | -0.264126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 360 | 0.007835 | | 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 657 | -0.007835 | | 1 2 3 1 | 8 1 1 3 | 30 11 | (-) 370 | 0.007441 | | 1 2 3 1 | 12 1 1 3 | 34 11 | (-) 374 | -0.007628 | | 3 1 1 2 | 1 2 3 1 | 11 22 | (-) 725 | 0.007628 | | 3 1 1 2 | 1 12 3 1 | 11 32 | (-) 1065 | 0.007441 | | 4 1 1 1 | 2 4 3 3 | 6 28 | (+) 1648 | -0.006436 | | 4 1 1 1 | 2 4 3 3 | 6 28 | (-) 1648 | 0.008167 | | 4 1 1 1 | 2 4 4 3 | 8 28 | (+) 1650 | 0.006967 | | 4 1 1 1 | 2 4 4 3 | 8 28 | (-) 1650 | -0.009587 | | 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | 0.009499 | | 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | -0.010946 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | -0.011610 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | 0.013364 | | 4 1 1 1 | 1 8 1 3 | 1 32 | (+) 1715 | -0.006392 | | 4 1 1 1 | 1 8 1 3 | 1 32 | (-) 1715 | 0.008239 | | 4 1 1 1 | 2 8 1 3 | 2 32 | (+) 1716 | 0.005880 | | 4 1 1 1 | 2 8 1 3 | 2 32 | (-) 1716 | -0.007171 | | 4 1 1 1 | 2 8 2 3 | 4 32 | (+) 1718 | -0.005828 | | 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.006759 | | 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.007708 | | 4 1 1 1 | 2 9 1 3 | 2 33 | (-) 1734 | 0.006587 | | 4 1 1 1 | 1 9 2 3 | 3 33 | (+) 1735 | -0.005150 | | 4 1 1 1 | 1 9 2 3 | 3 33 | (-) 1735 | 0.005658 | | 4 1 1 1 | 2 8 4 4 | 8 44 | (+) 1938 | -0.006436 | | 4 1 1 1 | 2 8 4 4 | 8 44 | (-) 1938 | 0.008167 | | 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | -0.006150 | | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.007090 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | 0.015164 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.016933 | | 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | 0.009499 | | 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | -0.010946 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | -0.011610 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | 0.013364 | | 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | -0.020227 | | 4 1 1 1 | 1 12 2 4 | 3 48 | (+) 2005 | -0.006392 | | 4 1 1 1 | 1 12 2 4 | 3 48 | (-) 2005 | 0.008239 | | 4 1 1 1 | 2 12 2 4 | 4 48 | (+) 2006 | 0.005880 | | 4 1 1 1 | 2 12 2 4 | 4 48 | (-) 2006 | -0.007171 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (+) 2008 | -0.005828 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | 0.006759 | | 3 1 2 1 | 3 4 1 3 | 11 28 | (+) 1653 | 0.005725 | | 3 1 2 1 | 3 4 1 3 | 11 28 | (-) 1653 | -0.006796 | | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.009788 | | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.023715 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.023703 | | 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.020227 | | 3 1 2 1 | 2 8 1 4 | 10 44 | (+) 1940 | 0.006967 | | 3 1 2 1 | 2 8 1 4 | 10 44 | (-) 1940 | -0.009587 | | 3 1 2 1 | 5 8 1 4 | 13 44 | (+) 1943 | 0.005725 | | 3 1 2 1 | 5 8 1 4 | 13 44 | (-) 1943 | -0.006796 | | 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | 0.007669 | | 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | -0.019130 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.018954 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.015996 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.019029 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.017623 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.020757 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | -0.006150 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.007090 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | 0.015164 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.016933 | | 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.007669 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.013729 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.019130 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.015067 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.018954 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | 0.013397 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.015916 | | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.009464 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.008685 | | 2 1 3 1 | 3 8 1 3 | 16 32 | (-) 1730 | 0.007449 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.015996 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.019029 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.017623 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.020757 | | 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | -0.015916 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.009788 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.023715 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.023703 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.013729 | | 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | 0.007708 | | 2 1 3 1 | 4 12 1 4 | 17 48 | (-) 2019 | 0.006587 | | 2 1 3 1 | 5 12 1 4 | 18 48 | (-) 2020 | 0.005658 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.009464 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.008685 | | 4 2 1 2 | 1 1 3 1 | 5 49 | (-) 2025 | 0.007449 | | 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | -0.015067 | | 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | -0.013397 | | 4 3 1 3 | 2 2 3 1 | 6 55 | (+) 2134 | 0.005150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.004973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3858 % Double Excitation Contribution (+/-): 0.4405 % / 1.1738 % ||T1||/||T2|| : 7.8070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.652489 | | 2 3 | 2 1 | 15 | | 0.240329 | | 3 2 | 1 1 | 9 | | 0.652489 | | 3 2 | 2 1 | 10 | | -0.240329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 360 | 0.008019 | | 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 657 | 0.008019 | | 1 2 3 1 | 8 1 1 3 | 30 11 | (-) 370 | 0.007625 | | 1 2 3 1 | 12 1 1 3 | 34 11 | (-) 374 | -0.007625 | | 3 1 1 2 | 1 2 3 1 | 11 22 | (-) 725 | -0.007625 | | 3 1 1 2 | 1 12 3 1 | 11 32 | (-) 1065 | -0.007625 | | 4 1 1 1 | 2 4 3 3 | 6 28 | (+) 1648 | -0.006566 | | 4 1 1 1 | 2 4 3 3 | 6 28 | (-) 1648 | 0.008368 | | 4 1 1 1 | 2 4 4 3 | 8 28 | (+) 1650 | 0.007110 | | 4 1 1 1 | 2 4 4 3 | 8 28 | (-) 1650 | -0.009774 | | 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | 0.009634 | | 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | -0.011120 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | -0.011821 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | 0.013612 | | 4 1 1 1 | 1 8 1 3 | 1 32 | (+) 1715 | -0.005632 | | 4 1 1 1 | 1 8 1 3 | 1 32 | (-) 1715 | 0.007335 | | 4 1 1 1 | 2 8 1 3 | 2 32 | (+) 1716 | 0.005113 | | 4 1 1 1 | 2 8 1 3 | 2 32 | (-) 1716 | -0.006286 | | 4 1 1 1 | 2 8 2 3 | 4 32 | (+) 1718 | -0.005242 | | 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.006153 | | 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.007442 | | 4 1 1 1 | 2 9 1 3 | 2 33 | (-) 1734 | 0.006021 | | 4 1 1 1 | 2 8 4 4 | 8 44 | (+) 1938 | 0.006566 | | 4 1 1 1 | 2 8 4 4 | 8 44 | (-) 1938 | -0.008368 | | 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | 0.006224 | | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.007143 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.015422 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.017262 | | 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | -0.009634 | | 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | 0.011120 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | 0.011821 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | -0.013612 | | 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | 0.020675 | | 4 1 1 1 | 1 12 2 4 | 3 48 | (+) 2005 | 0.005632 | | 4 1 1 1 | 1 12 2 4 | 3 48 | (-) 2005 | -0.007335 | | 4 1 1 1 | 2 12 2 4 | 4 48 | (+) 2006 | -0.005113 | | 4 1 1 1 | 2 12 2 4 | 4 48 | (-) 2006 | 0.006286 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (+) 2008 | 0.005242 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | -0.006153 | | 3 1 2 1 | 3 4 1 3 | 11 28 | (+) 1653 | 0.005840 | | 3 1 2 1 | 3 4 1 3 | 11 28 | (-) 1653 | -0.006922 | | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.011632 | | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.024819 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.024448 | | 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.020675 | | 3 1 2 1 | 5 8 1 3 | 13 32 | (-) 1727 | -0.005782 | | 3 1 2 1 | 2 8 1 4 | 10 44 | (+) 1940 | -0.007110 | | 3 1 2 1 | 2 8 1 4 | 10 44 | (-) 1940 | 0.009774 | | 3 1 2 1 | 5 8 1 4 | 13 44 | (+) 1943 | -0.005840 | | 3 1 2 1 | 5 8 1 4 | 13 44 | (-) 1943 | 0.006922 | | 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | -0.007992 | | 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | 0.019639 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.019401 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.016229 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.019274 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.017910 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.021072 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | -0.006224 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | 0.007143 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | 0.015422 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.017262 | | 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.007992 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.014531 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.019639 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.015874 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.019401 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | 0.013935 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.016096 | | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.010111 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.008552 | | 2 1 3 1 | 3 8 1 3 | 16 32 | (-) 1730 | 0.006879 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.016229 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.019274 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.017910 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.021072 | | 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | 0.016096 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.011632 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.024819 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.024448 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | 0.014531 | | 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | -0.007442 | | 2 1 3 1 | 4 12 1 4 | 17 48 | (-) 2019 | -0.006021 | | 4 2 1 2 | 2 1 1 1 | 2 49 | (-) 2022 | 0.005782 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.010111 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.008552 | | 4 2 1 2 | 1 1 3 1 | 5 49 | (-) 2025 | -0.006879 | | 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | 0.015874 | | 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | 0.013935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.005082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2577 % Double Excitation Contribution (+/-): 0.3917 % / 1.3506 % ||T1||/||T2|| : 7.5098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.989444 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.032935 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.036085 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.031853 | | 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | -0.031813 | | 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 1556 | -0.030506 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.031853 | | 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | -0.031813 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | -0.031545 | | 3 1 2 1 | 1 11 1 2 | 9 23 | (-) 1561 | -0.030506 | | 2 1 3 1 | 1 10 1 2 | 14 22 | (-) 1548 | 0.030206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026399 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -106.4858655900691815 Iter. 1: Coupled cluster CC3 energy : -106.4918054893822585 Iter. 2: Coupled cluster CC3 energy : -106.4908411348748700 Iter. 3: Coupled cluster CC3 energy : -106.4910735420816934 Iter. 4: Coupled cluster CC3 energy : -106.4911894885924966 Iter. 5: Coupled cluster CC3 energy : -106.4912385615696877 Iter. 6: Coupled cluster CC3 energy : -106.4912451797208064 Iter. 7: Coupled cluster CC3 energy : -106.4912441766376077 Iter. 8: Coupled cluster CC3 energy : -106.4912458331029086 Iter. 9: Coupled cluster CC3 energy : -106.4912455398799125 Iter. 10: Coupled cluster CC3 energy : -106.4912457441743214 Iter. 11: Coupled cluster CC3 energy : -106.4912457209647272 Iter. 12: Coupled cluster CC3 energy : -106.4912456909012377 Iter. 13: Coupled cluster CC3 energy : -106.4912456908953686 CC3 energy converged to within 0.10D-07 is -106.491245690895 Final 2-norm of the CC vector function: 3.38352066D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2730201070 Total RSTAR energy: -106.4858655901 Total CC3 energy: -106.4912456909 +--------------------------------------------+ ! 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: 3130 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= 0.304488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1461697405 3.9774809691 2 0.2405562645 6.5458689369 3 0.2990010524 8.1362325170 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.345075950378202 @@ 1 2 -106.250689426414638 @@ 1 3 -106.192244638460735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0854 % Double Excitation Contribution : 12.9146 % ||T1||/||T2|| : 2.5968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.807819 | | 1 1 | 2 4 | 38 | | -0.268296 | | 1 1 | 3 4 | 39 | | -0.353352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.130671 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.161424 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.107910 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.074299 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.086319 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.073284 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.086319 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.073284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.186639 Printed all double excitations greater than 0.071874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7058 % Double Excitation Contribution : 10.2942 % ||T1||/||T2|| : 2.9520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.224909 | | 1 1 | 2 4 | 38 | | 0.875375 | | 1 1 | 3 4 | 39 | | -0.194753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.089186 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.134373 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.068610 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.078269 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.081486 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.079840 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.081486 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.079840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.189426 Printed all double excitations greater than 0.064169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5641 % Double Excitation Contribution : 11.4359 % ||T1||/||T2|| : 2.7829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.400024 | | 1 1 | 3 4 | 39 | | 0.841970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.067728 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.106237 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.131877 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.090044 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.089035 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.076223 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.089035 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.076223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.188217 Printed all double excitations greater than 0.067634 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= 0.299001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146223 3.978921 2 0.240590 6.546786 3 0.299041 8.137314 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.192204911625808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1291 % Double Excitation Contribution : 12.8709 % ||T1||/||T2|| : 2.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.807991 | | 1 1 | 2 4 | 38 | | -0.268462 | | 1 1 | 3 4 | 39 | | -0.353427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.130298 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.161035 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.107648 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.074227 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.086159 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.073192 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.086159 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.073192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.186686 Printed all double excitations greater than 0.071752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7341 % Double Excitation Contribution : 10.2659 % ||T1||/||T2|| : 2.9565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.225037 | | 1 1 | 2 4 | 38 | | 0.875490 | | 1 1 | 3 4 | 39 | | -0.194811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.088932 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.134087 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.068549 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.078187 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.081348 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.079750 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.081348 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.079750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.189456 Printed all double excitations greater than 0.064081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5960 % Double Excitation Contribution : 11.4040 % ||T1||/||T2|| : 2.7873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.400149 | | 1 1 | 3 4 | 39 | | 0.842096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.106004 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.131612 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.089942 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.088901 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.076147 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.088901 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.076147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.188251 Printed all double excitations greater than 0.067540 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= 0.240590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146760 3.993538 2 0.240940 6.556308 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= 0.240940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146756 3.993440 2 0.240939 6.556279 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 -106.250306868723328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5663 % Double Excitation Contribution : 12.4337 % ||T1||/||T2|| : 2.6538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.809682 | | 1 1 | 2 4 | 38 | | -0.270111 | | 1 1 | 3 4 | 39 | | -0.354120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.126464 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.157030 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.104869 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.073639 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.084537 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.072303 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.084537 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.072303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.187154 Printed all double excitations greater than 0.070523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0185 % Double Excitation Contribution : 9.9815 % ||T1||/||T2|| : 3.0031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.226323 | | 1 1 | 2 4 | 38 | | 0.876581 | | 1 1 | 3 4 | 39 | | -0.195378 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.086286 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | -0.131116 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.068021 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.077386 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.079960 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.078888 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.079960 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.078888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147502 4.013722 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147498 4.013613 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 -106.343748134350577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1654 % Double Excitation Contribution : 11.8346 % ||T1||/||T2|| : 2.7294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.811905 | | 1 1 | 2 4 | 38 | | -0.272292 | | 1 1 | 3 4 | 39 | | -0.355294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.121158 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.151394 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.101037 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.072703 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.082223 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.071001 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.082223 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.071001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.187793 Printed all double excitations greater than 0.068803 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.301504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1401755772 3.8143714877 2 0.2357728004 6.4157042579 3 0.2973634874 8.0916721062 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.351070113707408 @@ 1 2 -106.255472890497188 @@ 1 3 -106.193882203476790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9464 % Double Excitation Contribution (+/-): 0.8460 % / 2.2076 % ||T1||/||T2|| : 5.6345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.836890 | | 1 1 | 2 4 | 38 | | -0.337823 | | 1 1 | 3 4 | 39 | | -0.372314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.040512 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.049033 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.036830 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.045406 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.037765 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.036830 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.045406 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.037765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2310 % Double Excitation Contribution (+/-): 0.9060 % / 2.8630 % ||T1||/||T2|| : 5.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.261814 | | 1 1 | 2 4 | 38 | | 0.892711 | | 1 1 | 3 4 | 39 | | -0.225557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.088886 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.040241 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.053011 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.041628 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.041072 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.041628 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.041072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8256 % Double Excitation Contribution (+/-): 1.0107 % / 3.1636 % ||T1||/||T2|| : 4.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.427829 | | 1 1 | 3 4 | 39 | | 0.867712 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.045444 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.078623 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.059607 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.044781 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.046415 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.046415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195781 Printed all double excitations greater than 0.040863 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= 0.297363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140187 3.814695 2 0.235801 6.416476 3 0.297401 8.092703 Converged root to diff. -0.000038 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.193844309490999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9518 % Double Excitation Contribution (+/-): 0.8444 % / 2.2038 % ||T1||/||T2|| : 5.6397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.836874 | | 1 1 | 2 4 | 38 | | -0.337921 | | 1 1 | 3 4 | 39 | | -0.372327 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.040428 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.048972 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.036783 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.045355 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.037735 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.036783 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.045355 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.037735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196928 Printed all double excitations greater than 0.034918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2394 % Double Excitation Contribution (+/-): 0.9042 % / 2.8565 % ||T1||/||T2|| : 5.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.261946 | | 1 1 | 2 4 | 38 | | 0.892686 | | 1 1 | 3 4 | 39 | | -0.225713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.088717 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.040185 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.052946 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.041579 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.041039 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.041579 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.041039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196203 Printed all double excitations greater than 0.038785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8350 % Double Excitation Contribution (+/-): 1.0086 % / 3.1564 % ||T1||/||T2|| : 4.7968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.427928 | | 1 1 | 3 4 | 39 | | 0.867708 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.045372 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.078485 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.059512 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.044726 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.046361 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.046361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.040817 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= 0.235801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140275 3.817086 2 0.236026 6.422598 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= 0.236026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140278 3.817149 2 0.236028 6.422655 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 -106.255217466699932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0300 % Double Excitation Contribution (+/-): 0.8209 % / 2.1491 % ||T1||/||T2|| : 5.7158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.836817 | | 1 1 | 2 4 | 38 | | -0.339023 | | 1 1 | 3 4 | 39 | | -0.372410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.039229 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.048170 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.036043 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.044602 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.037283 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.036043 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.044602 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.037283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.034467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3637 % Double Excitation Contribution (+/-): 0.8774 % / 2.7590 % ||T1||/||T2|| : 5.1478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.263529 | | 1 1 | 2 4 | 38 | | 0.892456 | | 1 1 | 3 4 | 39 | | -0.227352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.085995 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.039020 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.052132 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.040841 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.040579 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.040841 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.040579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196330 Printed all double excitations greater than 0.038138 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140417 3.820943 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140418 3.820976 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 -106.350827397948095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1366 % Double Excitation Contribution (+/-): 0.7889 % / 2.0745 % ||T1||/||T2|| : 5.8244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.836667 | | 1 1 | 2 4 | 38 | | -0.340455 | | 1 1 | 3 4 | 39 | | -0.372760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.037591 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.047040 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.035029 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.043558 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.036654 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.035029 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.043558 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.036654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197116 Printed all double excitations greater than 0.033843 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.341692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259943185 6.1496182287 2 0.3344231696 9.1001173558 3 0.3396937018 9.2435358321 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.265251372441270 @@ 2 2 -106.156822521327257 @@ 2 3 -106.151551989144224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1591 % Double Excitation Contribution : 11.8409 % ||T1||/||T2|| : 2.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.871856 | | 2 1 | 2 4 | 17 | | -0.329494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.093310 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.083431 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091046 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.081769 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.139659 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.138341 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.187786 Printed all double excitations greater than 0.068821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6414 % Double Excitation Contribution : 10.3586 % ||T1||/||T2|| : 2.9417 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 | 21 | | -0.448819 | | 2 1 | 1 4 | 16 | | 0.280640 | | 2 1 | 2 4 | 17 | | 0.734029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098858 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096661 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072573 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.080281 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.071310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.189358 Printed all double excitations greater than 0.064369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4878 % Double Excitation Contribution : 10.5122 % ||T1||/||T2|| : 2.9177 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 | 21 | | 0.696929 | | 1 2 | 2 1 | 22 | | -0.268760 | | 1 2 | 3 1 | 23 | | -0.275193 | | 2 1 | 2 4 | 17 | | 0.473733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.073386 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.066628 | | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | 0.104986 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | -0.093215 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.083102 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.068563 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.069529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.189196 Printed all double excitations greater than 0.064845 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= 0.339694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226012 6.150103 2 0.334434 9.100425 3 0.339705 9.243853 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.151540334441492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1716 % Double Excitation Contribution : 11.8284 % ||T1||/||T2|| : 2.7302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.871908 | | 2 1 | 2 4 | 17 | | -0.329545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.093260 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.083397 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090996 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.081734 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.139534 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.138236 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.187800 Printed all double excitations greater than 0.068785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6508 % Double Excitation Contribution : 10.3492 % ||T1||/||T2|| : 2.9432 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 | 21 | | -0.448993 | | 2 1 | 1 4 | 16 | | 0.280672 | | 2 1 | 2 4 | 17 | | 0.733943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098776 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096591 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072531 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.080238 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.071268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.189368 Printed all double excitations greater than 0.064340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4971 % Double Excitation Contribution : 10.5029 % ||T1||/||T2|| : 2.9191 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 | 21 | | 0.696876 | | 1 2 | 2 1 | 22 | | -0.268722 | | 1 2 | 3 1 | 23 | | -0.275162 | | 2 1 | 2 4 | 17 | | 0.473917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.073367 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.066616 | | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | 0.104888 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | -0.093136 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.083056 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.068534 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.069486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.189206 Printed all double excitations greater than 0.064816 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= 0.334434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226041 6.150894 2 0.334451 9.100880 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.156794492256083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2066 % Double Excitation Contribution : 11.7934 % ||T1||/||T2|| : 2.7348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.872068 | | 2 1 | 2 4 | 17 | | -0.329638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.093110 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.083312 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090841 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.081649 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.139144 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.137921 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.091051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.187837 Printed all double excitations greater than 0.068683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6767 % Double Excitation Contribution : 10.3233 % ||T1||/||T2|| : 2.9473 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 | 21 | | -0.449058 | | 2 1 | 1 4 | 16 | | 0.280817 | | 2 1 | 2 4 | 17 | | 0.734005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098558 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096414 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072468 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.080148 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.071179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.189396 Printed all double excitations greater than 0.064260 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226680 6.168289 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226677 6.168182 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 -106.264569157197343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8410 % Double Excitation Contribution : 11.1590 % ||T1||/||T2|| : 2.8216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.874807 | | 2 1 | 2 4 | 17 | | -0.331588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090404 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.081719 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088054 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.080024 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.132121 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.132186 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.089103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.188511 Printed all double excitations greater than 0.066810 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.335965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2243276315 6.1042653684 2 0.3303981119 8.9905899654 3 0.3363233129 9.1518228849 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.266918059440670 @@ 2 2 -106.160847578985226 @@ 2 3 -106.154922378040794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0558 % Double Excitation Contribution (+/-): 0.8399 % / 3.1043 % ||T1||/||T2|| : 4.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.900351 | | 2 1 | 2 4 | 17 | | -0.363523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046308 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042198 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.042023 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046775 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042071 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.070855 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.070468 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.047338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196016 Printed all double excitations greater than 0.039720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4106 % Double Excitation Contribution (+/-): 0.8022 % / 2.7872 % ||T1||/||T2|| : 5.1826 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 | 21 | | -0.491185 | | 1 2 | 2 1 | 22 | | 0.213713 | | 1 2 | 3 1 | 23 | | 0.209890 | | 2 1 | 1 4 | 16 | | 0.301280 | | 2 1 | 2 4 | 17 | | 0.724899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052383 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7129 % Double Excitation Contribution (+/-): 0.7762 % / 2.5109 % ||T1||/||T2|| : 5.4242 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 | 21 | | 0.670985 | | 1 2 | 2 1 | 22 | | -0.285621 | | 1 2 | 3 1 | 23 | | -0.268517 | | 2 1 | 1 4 | 16 | | 0.206002 | | 2 1 | 2 4 | 17 | | 0.551309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | -0.046397 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | 0.041432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036261 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= 0.336323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224331 6.104357 2 0.330401 8.990668 3 0.336326 9.151903 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.154919437075719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0558 % Double Excitation Contribution (+/-): 0.8399 % / 3.1043 % ||T1||/||T2|| : 4.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.900349 | | 2 1 | 2 4 | 17 | | -0.363528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046308 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042198 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.042023 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046775 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042071 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.070854 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.070468 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.047338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196016 Printed all double excitations greater than 0.039720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4106 % Double Excitation Contribution (+/-): 0.8022 % / 2.7872 % ||T1||/||T2|| : 5.1826 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 | 21 | | -0.491193 | | 1 2 | 2 1 | 22 | | 0.213717 | | 1 2 | 3 1 | 23 | | 0.209893 | | 2 1 | 1 4 | 16 | | 0.301283 | | 2 1 | 2 4 | 17 | | 0.724890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052383 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7129 % Double Excitation Contribution (+/-): 0.7762 % / 2.5109 % ||T1||/||T2|| : 5.4242 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 | 21 | | 0.670978 | | 1 2 | 2 1 | 22 | | -0.285618 | | 1 2 | 3 1 | 23 | | -0.268514 | | 2 1 | 1 4 | 16 | | 0.206009 | | 2 1 | 2 4 | 17 | | 0.551318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | -0.046397 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | 0.041431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036261 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= 0.330401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224359 6.105109 2 0.330432 8.991507 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.160813878027284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0689 % Double Excitation Contribution (+/-): 0.8375 % / 3.0937 % ||T1||/||T2|| : 4.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.900398 | | 2 1 | 2 4 | 17 | | -0.363581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046223 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042148 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041934 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046690 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042019 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.070634 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.070288 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.047273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4206 % Double Excitation Contribution (+/-): 0.8000 % / 2.7794 % ||T1||/||T2|| : 5.1902 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 | 21 | | -0.491232 | | 1 2 | 2 1 | 22 | | 0.213705 | | 1 2 | 3 1 | 23 | | 0.209897 | | 2 1 | 1 4 | 16 | | 0.301395 | | 2 1 | 2 4 | 17 | | 0.724892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052284 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037839 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224894 6.119688 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224899 6.119816 Converged root to diff. -0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.266346586458866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2947 % Double Excitation Contribution (+/-): 0.7955 % / 2.9099 % ||T1||/||T2|| : 5.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.900885 | | 2 1 | 2 4 | 17 | | -0.365170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044740 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.041246 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040363 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.045201 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.041113 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.066727 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | 0.067085 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.046210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038499 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.341692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259943185 6.1496182287 2 0.3344231696 9.1001173558 3 0.3396937018 9.2435358321 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.265251372441270 @@ 3 2 -106.156822521327257 @@ 3 3 -106.151551989144224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1591 % Double Excitation Contribution : 11.8409 % ||T1||/||T2|| : 2.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.871856 | | 3 1 | 2 4 | 17 | | -0.329494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091046 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.081769 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.093310 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.083431 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.139659 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.138341 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.187786 Printed all double excitations greater than 0.068821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6414 % Double Excitation Contribution : 10.3586 % ||T1||/||T2|| : 2.9417 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 | 23 | | -0.448819 | | 3 1 | 1 4 | 16 | | 0.280640 | | 3 1 | 2 4 | 17 | | 0.734029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098858 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096661 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072573 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.071310 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.080281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.189358 Printed all double excitations greater than 0.064369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4878 % Double Excitation Contribution : 10.5122 % ||T1||/||T2|| : 2.9177 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 | 23 | | 0.696929 | | 1 3 | 2 1 | 24 | | -0.268760 | | 1 3 | 3 1 | 25 | | -0.275193 | | 3 1 | 2 4 | 17 | | 0.473733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.073386 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.066628 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.083102 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.068563 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.104986 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | -0.093215 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.069529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.189196 Printed all double excitations greater than 0.064845 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= 0.339694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226012 6.150103 2 0.334434 9.100425 3 0.339705 9.243853 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.151540334441492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1716 % Double Excitation Contribution : 11.8284 % ||T1||/||T2|| : 2.7302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.871908 | | 3 1 | 2 4 | 17 | | -0.329545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090996 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.081734 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.093260 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.083397 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.139534 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.138236 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.187800 Printed all double excitations greater than 0.068785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6508 % Double Excitation Contribution : 10.3492 % ||T1||/||T2|| : 2.9432 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 | 23 | | -0.448993 | | 3 1 | 1 4 | 16 | | 0.280672 | | 3 1 | 2 4 | 17 | | 0.733943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098776 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096591 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072531 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.071268 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.080238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.189368 Printed all double excitations greater than 0.064340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4971 % Double Excitation Contribution : 10.5029 % ||T1||/||T2|| : 2.9191 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 | 23 | | 0.696876 | | 1 3 | 2 1 | 24 | | -0.268722 | | 1 3 | 3 1 | 25 | | -0.275162 | | 3 1 | 2 4 | 17 | | 0.473917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.073367 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.066616 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.083056 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.068534 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.104888 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | -0.093136 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.069486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.189206 Printed all double excitations greater than 0.064816 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= 0.334434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226041 6.150894 2 0.334451 9.100880 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.156794492256083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2066 % Double Excitation Contribution : 11.7934 % ||T1||/||T2|| : 2.7348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.872068 | | 3 1 | 2 4 | 17 | | -0.329638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090841 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.081649 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.093110 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.083312 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.139144 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.137921 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.091051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.187837 Printed all double excitations greater than 0.068683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6767 % Double Excitation Contribution : 10.3233 % ||T1||/||T2|| : 2.9473 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 | 23 | | -0.449058 | | 3 1 | 1 4 | 16 | | 0.280817 | | 3 1 | 2 4 | 17 | | 0.734005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.098558 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | -0.096414 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.072468 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.071179 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.080148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.189396 Printed all double excitations greater than 0.064260 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226680 6.168289 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226677 6.168182 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 -106.264569157197343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8410 % Double Excitation Contribution : 11.1590 % ||T1||/||T2|| : 2.8216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.874807 | | 3 1 | 2 4 | 17 | | -0.331588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088054 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.080024 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090404 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.081719 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.132121 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.132186 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.089103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.188511 Printed all double excitations greater than 0.066810 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.335965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2243276315 6.1042653684 2 0.3303981119 8.9905899654 3 0.3363233129 9.1518228849 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.266918059440670 @@ 3 2 -106.160847578985226 @@ 3 3 -106.154922378040794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0558 % Double Excitation Contribution (+/-): 0.8399 % / 3.1043 % ||T1||/||T2|| : 4.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.900351 | | 3 1 | 2 4 | 17 | | -0.363523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046775 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042071 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046308 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042198 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.070855 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.070468 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.047338 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.042023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196016 Printed all double excitations greater than 0.039720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4106 % Double Excitation Contribution (+/-): 0.8022 % / 2.7872 % ||T1||/||T2|| : 5.1826 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 | 23 | | -0.491185 | | 1 3 | 2 1 | 24 | | 0.213713 | | 1 3 | 3 1 | 25 | | 0.209890 | | 3 1 | 1 4 | 16 | | 0.301280 | | 3 1 | 2 4 | 17 | | 0.724899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052383 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7129 % Double Excitation Contribution (+/-): 0.7762 % / 2.5109 % ||T1||/||T2|| : 5.4242 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 | 23 | | 0.670985 | | 1 3 | 2 1 | 24 | | -0.285621 | | 1 3 | 3 1 | 25 | | -0.268517 | | 3 1 | 1 4 | 16 | | 0.206002 | | 3 1 | 2 4 | 17 | | 0.551309 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | -0.046397 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | 0.041432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036261 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= 0.336323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224331 6.104357 2 0.330401 8.990668 3 0.336326 9.151903 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.154919437075719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0558 % Double Excitation Contribution (+/-): 0.8399 % / 3.1043 % ||T1||/||T2|| : 4.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.900349 | | 3 1 | 2 4 | 17 | | -0.363528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046775 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042071 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046308 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042198 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.070854 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.070468 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.047338 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.042023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196016 Printed all double excitations greater than 0.039720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4106 % Double Excitation Contribution (+/-): 0.8022 % / 2.7872 % ||T1||/||T2|| : 5.1826 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 | 23 | | -0.491193 | | 1 3 | 2 1 | 24 | | 0.213717 | | 1 3 | 3 1 | 25 | | 0.209893 | | 3 1 | 1 4 | 16 | | 0.301283 | | 3 1 | 2 4 | 17 | | 0.724890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052383 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7129 % Double Excitation Contribution (+/-): 0.7762 % / 2.5109 % ||T1||/||T2|| : 5.4242 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 | 23 | | 0.670978 | | 1 3 | 2 1 | 24 | | -0.285618 | | 1 3 | 3 1 | 25 | | -0.268514 | | 3 1 | 1 4 | 16 | | 0.206009 | | 3 1 | 2 4 | 17 | | 0.551318 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | -0.046397 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | 0.041431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036261 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= 0.330401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224359 6.105109 2 0.330432 8.991507 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.160813878027298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0689 % Double Excitation Contribution (+/-): 0.8375 % / 3.0937 % ||T1||/||T2|| : 4.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.900398 | | 3 1 | 2 4 | 17 | | -0.363581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046690 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042019 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046223 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042148 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.070634 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.070288 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.047273 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4206 % Double Excitation Contribution (+/-): 0.8000 % / 2.7794 % ||T1||/||T2|| : 5.1902 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 | 23 | | -0.491232 | | 1 3 | 2 1 | 24 | | 0.213705 | | 1 3 | 3 1 | 25 | | 0.209897 | | 3 1 | 1 4 | 16 | | 0.301395 | | 3 1 | 2 4 | 17 | | 0.724892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.052284 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.049657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037839 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224894 6.119688 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224899 6.119816 Converged root to diff. -0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.266346586458866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2947 % Double Excitation Contribution (+/-): 0.7955 % / 2.9099 % ||T1||/||T2|| : 5.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.900885 | | 3 1 | 2 4 | 17 | | -0.365170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.045201 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.041113 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044740 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.041246 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.066727 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | 0.067085 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.046210 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038499 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.455207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4157970436 11.3144131074 2 0.4177028556 11.3662728890 3 0.4536931771 12.3456193549 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.075448647272509 @@ 4 2 -106.073542835306171 @@ 4 3 -106.037552513816991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0220 % Double Excitation Contribution : 10.9780 % ||T1||/||T2|| : 2.8477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.623808 | | 2 3 | 2 1 | 15 | | -0.220591 | | 3 2 | 1 1 | 9 | | 0.623808 | | 3 2 | 2 1 | 10 | | -0.220591 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070866 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.100833 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.093357 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.100833 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.093357 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.188703 Printed all double excitations greater than 0.066266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1824 % Double Excitation Contribution : 10.8176 % ||T1||/||T2|| : 2.8713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.626102 | | 2 3 | 2 1 | 15 | | 0.218074 | | 3 2 | 1 1 | 9 | | 0.626102 | | 3 2 | 2 1 | 10 | | -0.218074 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070296 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.101351 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.093796 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.101351 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.093796 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.188873 Printed all double excitations greater than 0.065780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0953 % Double Excitation Contribution : 10.9047 % ||T1||/||T2|| : 2.8584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.942314 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.133653 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.130823 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.094055 | | 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | 0.084326 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.094055 | | 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | 0.084326 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | 0.094313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.188781 Printed all double excitations greater than 0.066044 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= 0.453693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415811 11.314800 2 0.417717 11.366663 3 0.453702 12.345848 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.037544127698894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0333 % Double Excitation Contribution : 10.9667 % ||T1||/||T2|| : 2.8493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.623854 | | 2 3 | 2 1 | 15 | | -0.220591 | | 3 2 | 1 1 | 9 | | 0.623854 | | 3 2 | 2 1 | 10 | | -0.220591 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070835 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.100746 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.093288 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.100746 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.093288 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.188715 Printed all double excitations greater than 0.066232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1937 % Double Excitation Contribution : 10.8063 % ||T1||/||T2|| : 2.8730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.626147 | | 2 3 | 2 1 | 15 | | 0.218071 | | 3 2 | 1 1 | 9 | | 0.626147 | | 3 2 | 2 1 | 10 | | -0.218071 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070263 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.101264 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.093726 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.101264 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.093726 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.188885 Printed all double excitations greater than 0.065746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1024 % Double Excitation Contribution : 10.8976 % ||T1||/||T2|| : 2.8594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.942352 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.133583 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.130764 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.094024 | | 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | 0.084306 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.094024 | | 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | 0.084306 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | 0.094280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.188788 Printed all double excitations greater than 0.066023 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= 0.417717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416068 11.321788 2 0.417968 11.373477 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= 0.417968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416066 11.321737 2 0.417966 11.373426 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 -106.073279945075257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3166 % Double Excitation Contribution : 10.6834 % ||T1||/||T2|| : 2.8914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.624711 | | 2 3 | 2 1 | 15 | | -0.221247 | | 3 2 | 1 1 | 9 | | 0.624711 | | 3 2 | 2 1 | 10 | | -0.221247 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070249 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.098008 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.091256 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.098008 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.091256 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.189015 Printed all double excitations greater than 0.065371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4790 % Double Excitation Contribution : 10.5210 % ||T1||/||T2|| : 2.9163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.626994 | | 2 3 | 2 1 | 15 | | 0.218757 | | 3 2 | 1 1 | 9 | | 0.626994 | | 3 2 | 2 1 | 10 | | -0.218757 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.069664 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.098517 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.091688 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.098517 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.091688 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.189187 Printed all double excitations greater than 0.064872 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416081 11.322136 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.075164850148028 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 : 89.3278 % Double Excitation Contribution : 10.6722 % ||T1||/||T2|| : 2.8931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.624756 | | 2 3 | 2 1 | 15 | | -0.221254 | | 3 2 | 1 1 | 9 | | 0.624756 | | 3 2 | 2 1 | 10 | | -0.221254 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070220 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.097918 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.091186 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.097918 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.091186 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.189027 Printed all double excitations greater than 0.065337 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.456105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4127328694 11.2310326856 2 0.4170916689 11.3496416520 3 0.4548911144 12.3782168863 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.078512821486527 @@ 4 2 -106.074154022041355 @@ 4 3 -106.036354576545278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4975 % Double Excitation Contribution (+/-): 1.7225 % / 2.7800 % ||T1||/||T2|| : 4.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.634990 | | 2 3 | 2 1 | 15 | | -0.250597 | | 3 2 | 1 1 | 9 | | 0.634990 | | 3 2 | 2 1 | 10 | | -0.250597 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.051282 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.051219 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.046450 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.047404 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.051282 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.051219 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.046450 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.047404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3330 % Double Excitation Contribution (+/-): 1.7839 % / 2.8831 % ||T1||/||T2|| : 4.5196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.645602 | | 2 3 | 2 1 | 15 | | 0.229516 | | 3 2 | 1 1 | 9 | | 0.645602 | | 3 2 | 2 1 | 10 | | -0.229516 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.052412 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.052284 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.047463 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.048410 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.052412 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.052284 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.047463 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.048410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2397 % Double Excitation Contribution (+/-): 0.8114 % / 2.9489 % ||T1||/||T2|| : 5.0590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.978935 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | -0.039196 | | 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | -0.039196 | | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.069996 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.068495 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.049903 | | 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | -0.044506 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.049903 | | 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | -0.044506 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | -0.047882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038783 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= 0.454891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412724 11.230782 2 0.417108 11.350077 3 0.454880 12.377912 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.036365768966192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4975 % Double Excitation Contribution (+/-): 1.7225 % / 2.7800 % ||T1||/||T2|| : 4.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.634990 | | 2 3 | 2 1 | 15 | | -0.250597 | | 3 2 | 1 1 | 9 | | 0.634990 | | 3 2 | 2 1 | 10 | | -0.250597 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.051282 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.051219 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.046450 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.047404 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.051282 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.051219 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.046450 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.047404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3378 % Double Excitation Contribution (+/-): 1.7819 % / 2.8804 % ||T1||/||T2|| : 4.5221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.645623 | | 2 3 | 2 1 | 15 | | 0.229510 | | 3 2 | 1 1 | 9 | | 0.645623 | | 3 2 | 2 1 | 10 | | -0.229510 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.052372 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.052241 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.047432 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.048376 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.052372 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.052241 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.047432 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.048376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195282 Printed all double excitations greater than 0.043184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2397 % Double Excitation Contribution (+/-): 0.8114 % / 2.9489 % ||T1||/||T2|| : 5.0590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.978935 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | -0.039196 | | 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | -0.039196 | | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.069996 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.068495 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.049903 | | 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | -0.044506 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.049903 | | 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | -0.044506 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | -0.047882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196204 Printed all double excitations greater than 0.038783 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= 0.417108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412983 11.237830 2 0.417363 11.357018 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= 0.417363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412985 11.237882 2 0.417365 11.357071 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 -106.073881015650798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6606 % Double Excitation Contribution (+/-): 1.6418 % / 2.6975 % ||T1||/||T2|| : 4.6952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.635312 | | 2 3 | 2 1 | 15 | | -0.251266 | | 3 2 | 1 1 | 9 | | 0.635312 | | 3 2 | 2 1 | 10 | | -0.251266 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.049484 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.049735 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.045127 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.046288 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.049484 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.049735 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.045127 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.046288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5021 % Double Excitation Contribution (+/-): 1.6997 % / 2.7981 % ||T1||/||T2|| : 4.6079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.646039 | | 2 3 | 2 1 | 15 | | 0.229995 | | 3 2 | 1 1 | 9 | | 0.646039 | | 3 2 | 2 1 | 10 | | -0.229995 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.050560 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.050761 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.046105 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.047266 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.050560 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.050761 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.046105 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.047266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042416 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413002 11.238352 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.078243844565932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6765 % Double Excitation Contribution (+/-): 1.6344 % / 2.6892 % ||T1||/||T2|| : 4.7042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.635370 | | 2 3 | 2 1 | 15 | | -0.251286 | | 3 2 | 1 1 | 9 | | 0.635370 | | 3 2 | 2 1 | 10 | | -0.251286 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.049313 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.049582 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.045002 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.046174 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.049313 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.049582 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.045002 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.046174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041586 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.2730201070 Total MP2 energy: -106.4858072372 Total CC2 energy: -106.4943596423 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1127517 | 3.06813 | 24746.142 | 88.61 | | ^1A1 | 2 | 0.2004147 | 5.45356 | 43985.945 | 90.24 | | ^1A1 | 3 | 0.2546183 | 6.92852 | 55882.267 | 88.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1134467 | 3.08704 | 24898.667 | 97.36 | | ^3A1 | 2 | 0.1989838 | 5.41463 | 43671.905 | 96.51 | | ^3A1 | 3 | 0.2544834 | 6.92485 | 55852.649 | 95.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1872657 | 5.09576 | 41100.067 | 88.39 | | ^1B1 | 2 | 0.3048609 | 8.29569 | 66909.225 | 90.24 | | ^1B1 | 3 | 0.3120465 | 8.49122 | 68486.286 | 90.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1871392 | 5.09232 | 41072.316 | 96.20 | | ^3B1 | 2 | 0.3019117 | 8.21544 | 66261.964 | 96.74 | | ^3B1 | 3 | 0.3103447 | 8.44491 | 68112.794 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1872657 | 5.09576 | 41100.067 | 88.39 | | ^1B2 | 2 | 0.3048609 | 8.29569 | 66909.225 | 90.24 | | ^1B2 | 3 | 0.3120465 | 8.49122 | 68486.286 | 90.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1871392 | 5.09232 | 41072.316 | 96.20 | | ^3B2 | 2 | 0.3019117 | 8.21544 | 66261.964 | 96.74 | | ^3B2 | 3 | 0.3103447 | 8.44491 | 68112.794 | 97.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3807113 | 10.35968 | 83556.470 | 90.23 | | ^1A2 | 2 | 0.3822153 | 10.40061 | 83886.553 | 90.37 | | ^1A2 | 3 | 0.4239605 | 11.53655 | 93048.582 | 90.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3789604 | 10.31204 | 83172.202 | 96.10 | | ^3A2 | 2 | 0.3819360 | 10.39301 | 83825.266 | 95.97 | | ^3A2 | 3 | 0.4252788 | 11.57243 | 93337.918 | 96.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3816079233 2 ^1A1 -106.2939449301 3 ^1A1 -106.2397412951 1 ^3A1 -106.3809129678 2 ^3A1 -106.2953758022 3 ^3A1 -106.2398762448 1 ^1B1 -106.3070939581 2 ^1B1 -106.1894987799 3 ^1B1 -106.1823131621 1 ^3B1 -106.3072204004 2 ^3B1 -106.1924479165 3 ^3B1 -106.1840149147 1 ^1B2 -106.3070939581 2 ^1B2 -106.1894987799 3 ^1B2 -106.1823131621 1 ^3B2 -106.3072204004 2 ^3B2 -106.1924479165 3 ^3B2 -106.1840149147 1 ^1A2 -106.1136483476 2 ^1A2 -106.1121443812 3 ^1A2 -106.0703991048 1 ^3A2 -106.1153992035 2 ^3A2 -106.1124236236 3 ^3A2 -106.0690807940 Total SCF energy: -106.2730201070 Total RSTAR energy: -106.4943596423 Total CCSD energy: -106.4858655901 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1530496 | 4.16469 | 33590.499 | 94.48 | | ^1A1 | 2 | 0.2445444 | 6.65439 | 53671.285 | 95.08 | | ^1A1 | 3 | 0.3044881 | 8.28554 | 66827.417 | 94.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1385126 | 3.76912 | 30399.991 | 98.45 | | ^3A1 | 2 | 0.2365791 | 6.43765 | 51923.114 | 98.33 | | ^3A1 | 3 | 0.3015044 | 8.20435 | 66172.569 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2296658 | 6.24953 | 50405.824 | 94.68 | | ^1B1 | 2 | 0.3359223 | 9.14091 | 73726.416 | 94.98 | | ^1B1 | 3 | 0.3416918 | 9.29791 | 74992.686 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2268594 | 6.17316 | 49789.893 | 98.29 | | ^3B1 | 2 | 0.3314009 | 9.01788 | 72734.099 | 98.41 | | ^3B1 | 3 | 0.3359654 | 9.14208 | 73735.891 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2296658 | 6.24953 | 50405.824 | 94.68 | | ^1B2 | 2 | 0.3359223 | 9.14091 | 73726.416 | 94.98 | | ^1B2 | 3 | 0.3416918 | 9.29791 | 74992.686 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2268594 | 6.17316 | 49789.893 | 98.29 | | ^3B2 | 2 | 0.3314009 | 9.01788 | 72734.099 | 98.41 | | ^3B2 | 3 | 0.3359654 | 9.14208 | 73735.891 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4192468 | 11.40829 | 92014.039 | 95.28 | | ^1A2 | 2 | 0.4209526 | 11.45470 | 92388.418 | 95.48 | | ^1A2 | 3 | 0.4552069 | 12.38681 | 99906.355 | 94.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4151523 | 11.29687 | 91115.405 | 98.45 | | ^3A2 | 2 | 0.4202998 | 11.43694 | 92245.146 | 98.39 | | ^3A2 | 3 | 0.4561054 | 12.41126 | 100103.560 | 98.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3328160132 2 ^1A1 -106.2413212202 3 ^1A1 -106.1813774730 1 ^3A1 -106.3473530362 2 ^3A1 -106.2492864751 3 ^3A1 -106.1843611802 1 ^1B1 -106.2561997531 2 ^1B1 -106.1499433204 3 ^1B1 -106.1441737674 1 ^3B1 -106.2590061427 2 ^3B1 -106.1544646461 3 ^3B1 -106.1499001491 1 ^1B2 -106.2561997531 2 ^1B2 -106.1499433204 3 ^1B2 -106.1441737674 1 ^3B2 -106.2590061427 2 ^3B2 -106.1544646461 3 ^3B2 -106.1499001491 1 ^1A2 -106.0666187763 2 ^1A2 -106.0649129798 3 ^1A2 -106.0306587379 1 ^3A2 -106.0707132529 2 ^3A2 -106.0655657751 3 ^3A2 -106.0297602085 Total SCF energy: -106.2730201070 Total RSTAR energy: -106.4858655901 Total CC3 energy: -106.4912456909 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1474976 | 4.01361 | 32371.972 | 88.17 | | ^1A1 | 2 | 0.2409388 | 6.55628 | 52879.959 | 90.02 | | ^1A1 | 3 | 0.2990408 | 8.13731 | 65631.864 | 88.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1404183 | 3.82098 | 30818.253 | 97.14 | | ^3A1 | 2 | 0.2360282 | 6.42265 | 51802.207 | 96.36 | | ^3A1 | 3 | 0.2974014 | 8.09270 | 65272.058 | 95.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2266765 | 6.16818 | 49749.748 | 88.84 | | ^1B1 | 2 | 0.3344512 | 9.10088 | 73403.553 | 89.68 | | ^1B1 | 3 | 0.3397054 | 9.24385 | 74556.707 | 89.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2248991 | 6.11982 | 49359.648 | 96.29 | | ^3B1 | 2 | 0.3304318 | 8.99151 | 72521.400 | 96.42 | | ^3B1 | 3 | 0.3363263 | 9.15190 | 73815.080 | 96.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2266765 | 6.16818 | 49749.748 | 88.84 | | ^1B2 | 2 | 0.3344512 | 9.10088 | 73403.553 | 89.68 | | ^1B2 | 3 | 0.3397054 | 9.24385 | 74556.707 | 89.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2248991 | 6.11982 | 49359.648 | 96.29 | | ^3B2 | 2 | 0.3304318 | 8.99151 | 72521.400 | 96.42 | | ^3B2 | 3 | 0.3363263 | 9.15190 | 73815.080 | 96.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4160808 | 11.32214 | 91319.188 | 89.33 | | ^1A2 | 2 | 0.4179657 | 11.37343 | 91732.877 | 89.48 | | ^1A2 | 3 | 0.4537016 | 12.34585 | 99575.982 | 89.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4130018 | 11.23835 | 90643.427 | 95.68 | | ^3A2 | 2 | 0.4173647 | 11.35707 | 91600.957 | 95.50 | | ^3A2 | 3 | 0.4548799 | 12.37791 | 99834.602 | 96.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.3437481344 2 ^1A1 -106.2503068687 3 ^1A1 -106.1922049116 1 ^3A1 -106.3508273979 2 ^3A1 -106.2552174667 3 ^3A1 -106.1938443095 1 ^1B1 -106.2645691572 2 ^1B1 -106.1567944923 3 ^1B1 -106.1515403344 1 ^3B1 -106.2663465865 2 ^3B1 -106.1608138780 3 ^3B1 -106.1549194371 1 ^1B2 -106.2645691572 2 ^1B2 -106.1567944923 3 ^1B2 -106.1515403344 1 ^3B2 -106.2663465865 2 ^3B2 -106.1608138780 3 ^3B2 -106.1549194371 1 ^1A2 -106.0751648501 2 ^1A2 -106.0732799451 3 ^1A2 -106.0375441277 1 ^3A2 -106.0782438446 2 ^3A2 -106.0738810157 3 ^3A2 -106.0363657690 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1092.773 153.543 Date and time (Linux) : Wed Oct 9 16:41:24 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 13 seconds Total wall time used in DALTON: 2 minutes 34 seconds Date and time (Linux) : Wed Oct 9 16:41:24 2019 Host name : nazare062.cluster