************************************************************************ *************** 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 16:34:14 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 1.100 ******************************************************************* *********** 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 0.29666658 Isotope 1 3 : 0.00000000 0.00000000 -0.80333342 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 -0.8033334182 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2966665818 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.736124 0.000000 1.000000 0.000000 IC 1.736124 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 291096.19 MHz ( 9.709924 cm-1) @ Nuclear repulsion energy : 24.545454545455 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 0.25999898 0.66085145 2.20436317 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: 0.03 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 -26.401742 -3.237218 -1.210210 -0.357894 -0.176095 -0.106042 Huckel EWMO eigenvalues for symmetry : 2 -0.748369 -0.111631 Huckel EWMO eigenvalues for symmetry : 3 -0.748369 -0.111631 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:34:14 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 -102.764828131 3.90D+00 -1.03D+02 4 1 1 0 Virial theorem: -V/T = 1.882494 @ MULPOP Li 0.42; F -0.42; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -103.887714385 2.44D+00 -1.12D+00 4 1 1 0 Virial theorem: -V/T = 1.984364 @ MULPOP Li -0.66; F 0.66; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -104.219486743 6.44D-01 -3.32D-01 4 1 1 0 Virial theorem: -V/T = 1.960488 @ MULPOP Li -0.50; F 0.50; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -104.312857394 3.15D-01 -9.34D-02 4 1 1 0 Virial theorem: -V/T = 1.964389 @ MULPOP Li -0.52; F 0.52; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -104.346482112 1.21D-01 -3.36D-02 4 1 1 0 Virial theorem: -V/T = 1.963283 @ MULPOP Li -0.51; F 0.51; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -104.353387588 4.86D-02 -6.91D-03 4 1 1 0 Virial theorem: -V/T = 1.962786 @ MULPOP Li -0.52; F 0.52; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -104.354190630 1.63D-02 -8.03D-04 4 1 1 0 Virial theorem: -V/T = 1.963348 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 8 -104.354234659 4.28D-03 -4.40D-05 4 1 1 0 Virial theorem: -V/T = 1.963108 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 9 -104.354237005 7.80D-04 -2.35D-06 4 1 1 0 Virial theorem: -V/T = 1.963066 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 10 -104.354237086 1.64D-04 -8.03D-08 4 1 1 0 Virial theorem: -V/T = 1.963059 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 11 -104.354237094 3.24D-05 -7.85D-09 4 1 1 0 Virial theorem: -V/T = 1.963058 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 12 -104.354237094 4.44D-06 -1.60D-10 4 1 1 0 Virial theorem: -V/T = 1.963058 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 13 -104.354237094 7.00D-07 -3.87D-12 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -104.354237093706 7.00D-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 -27.07113069 -4.11422475 -1.77116825 -0.24632464 0.02061005 0.10132632 0.20178376 0.29090536 0.32975230 0.58982398 0.69332900 1.52019424 2.23384766 3.35273914 5.09581335 7.58834859 2 B1 -1.38751908 0.03973472 0.18173492 0.33388420 1.26929487 3.07544986 3 B2 -1.38751908 0.03973472 0.18173492 0.33388420 1.26929487 3.07544986 4 A2 0.32975230 3.35273914 E(LUMO) : 0.02061005 au (symmetry 1) - E(HOMO) : -0.24632464 au (symmetry 1) ------------------------------------------ gap : 0.26693470 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.038 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -104.354237093706 @ Nuclear repulsion: 24.545454545455 @ Electronic energy: -128.899691639160 @ Final gradient norm: 0.000000700155 Date and time (Linux) : Wed Oct 9 16:34:14 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 -0.0029 -0.9386 -0.3661 -0.2952 -0.0987 -0.2097 -0.0958 2 Li :s -0.0090 -0.2450 -0.0244 -0.9787 -0.4985 -0.6894 -0.7471 3 Li :s 0.0005 0.0214 -0.0014 -0.2165 0.8482 1.4951 0.8987 4 Li :pz 0.0001 -0.0145 0.0073 0.2829 0.1413 0.5529 -1.3479 5 Li :pz -0.0000 0.0122 -0.0042 -0.1075 0.7889 -0.8030 0.6558 6 Li :dxx 0.0018 0.0437 0.0096 0.0682 -0.0349 -0.1178 -0.1522 7 Li :dyy 0.0018 0.0437 0.0096 0.0682 -0.0349 -0.1178 -0.1522 8 Li :dzz 0.0021 0.0674 0.0016 0.0645 0.0228 -0.1046 -0.1166 9 F :s -1.0014 -0.0086 0.0363 0.0615 0.0035 0.0368 -0.0026 10 F :s -0.0087 -0.5137 1.0022 0.4147 -0.0441 0.1758 0.0978 11 F :s 0.0068 0.4693 -0.0367 -0.2536 -0.1699 -0.4271 0.4157 12 F :pz 0.0081 0.3493 0.4266 -0.1824 -0.0497 -0.1173 0.4030 13 F :pz -0.0065 -0.3017 -0.1049 0.2824 0.0993 0.2006 0.2163 14 F :dxx 0.0009 0.0047 0.0139 0.0047 -0.0005 0.0068 -0.0129 15 F :dyy 0.0009 0.0047 0.0139 0.0047 -0.0005 0.0068 -0.0129 16 F :dzz 0.0002 -0.0334 -0.0156 0.0157 0.0056 0.0080 -0.0002 Orbital 8 9 10 11 12 13 14 1 Li :s 0.4156 0.0000 0.7136 1.2321 -1.0503 -2.8008 0.0000 2 Li :s 0.2647 0.0000 3.3575 1.1884 -2.7805 -7.0529 0.0000 3 Li :s -0.4734 0.0000 0.3586 0.0671 -0.1212 0.4897 0.0000 4 Li :pz 0.5068 -0.0000 0.7313 0.4290 0.7372 -0.6533 0.0000 5 Li :pz -0.3036 0.0000 -0.2598 -0.2516 -0.2189 0.2477 -0.0000 6 Li :dxx -0.1784 -0.4986 -1.0725 -0.2512 0.6342 1.3998 0.0558 7 Li :dyy -0.1784 0.4986 -1.0725 -0.2512 0.6342 1.3998 -0.0558 8 Li :dzz 0.6791 -0.0000 -0.6488 -0.5332 1.0082 1.4291 -0.0000 9 F :s -0.0359 0.0000 -0.0017 -0.2096 0.2027 -0.7505 0.0000 10 F :s -0.3345 -0.0000 -0.0496 -1.1643 0.9604 -2.8102 0.0000 11 F :s -0.2298 -0.0000 -0.5275 0.5959 -1.0686 5.3069 -0.0000 12 F :pz 0.2816 -0.0000 -0.1591 1.2043 1.1646 0.2366 -0.0000 13 F :pz -0.2836 0.0000 -0.5746 -0.3842 -2.1533 -0.8807 0.0000 14 F :dxx -0.0163 -0.0142 0.0229 -0.0587 0.0726 -0.0247 -0.5015 15 F :dyy -0.0163 0.0142 0.0229 -0.0587 0.0726 -0.0247 0.5015 16 F :dzz 0.0224 0.0000 -0.0203 0.0141 0.0088 -0.2789 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px 0.0030 -0.0823 1.5296 0.2034 -0.9599 0.1376 2 Li :px 0.0014 -0.9522 -0.9471 -0.1133 0.3427 -0.0752 3 Li :dxz 0.0280 -0.0436 0.1097 1.0859 -0.3903 -0.0725 4 F :px -1.1185 0.1232 -0.3079 -0.0793 -1.2421 0.1449 5 F :px 0.1485 -0.0153 -0.2305 -0.2590 2.2070 -0.1295 6 F :dxz 0.0750 -0.0062 0.0162 0.0377 0.0242 1.0014 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py 0.0030 -0.0823 1.5296 0.2034 -0.9599 0.1376 2 Li :py 0.0014 -0.9522 -0.9471 -0.1133 0.3427 -0.0752 3 Li :dyz 0.0280 -0.0436 0.1097 1.0859 -0.3903 -0.0725 4 F :py -1.1185 0.1232 -0.3079 -0.0793 -1.2421 0.1449 5 F :py 0.1485 -0.0153 -0.2305 -0.2590 2.2070 -0.1295 6 F :dyz 0.0750 -0.0062 0.0162 0.0377 0.0242 1.0014 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9972 -0.1115 2 F :dxy -0.0284 1.0031 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:34:14 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 : -104.5303990305487787 Iter. 1: Coupled cluster CC2 energy : -104.5303934361166114 Iter. 2: Coupled cluster CC2 energy : -104.5318515435509426 Iter. 3: Coupled cluster CC2 energy : -104.5320775413055117 Iter. 4: Coupled cluster CC2 energy : -104.5320847721027349 Iter. 5: Coupled cluster CC2 energy : -104.5321111890946497 Iter. 6: Coupled cluster CC2 energy : -104.5321210380516277 Iter. 7: Coupled cluster CC2 energy : -104.5321218972565163 Iter. 8: Coupled cluster CC2 energy : -104.5321219196358982 Iter. 9: Coupled cluster CC2 energy : -104.5321219896842422 Iter. 10: Coupled cluster CC2 energy : -104.5321220169244327 Iter. 11: Coupled cluster CC2 energy : -104.5321220174945154 CC2 energy converged to within 0.10D-07 is -104.532122017495 Final 2-norm of the CC vector function: 3.86514394D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.3542370937 Total MP2 energy: -104.5303990305 Total CC2 energy: -104.5321220175 +--------------------------------------------+ ! 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 0.1339915591 3.6460957961 2 0.2156082334 5.8669984768 3 0.2253507193 6.1321050052 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.398130458375221 @@ 1 2 -104.316513784132454 @@ 1 3 -104.306771298183435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1931 % Double Excitation Contribution : 2.8069 % ||T1||/||T2|| : 5.8844 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 | | 0.972543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.115181 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.079108 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.036017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.033508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5613 % Double Excitation Contribution : 1.4387 % ||T1||/||T2|| : 8.2768 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 | | 0.916404 | | 1 1 | 3 4 | 39 | | -0.333304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.028750 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.071589 | | 1 1 1 1 | 7 7 4 4 | 43 43 | 946 | -0.025024 | | 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.030938 | | 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.030938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9782 % Double Excitation Contribution : 2.0218 % ||T1||/||T2|| : 6.9614 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 | | 0.412836 | | 1 1 | 3 4 | 39 | | 0.804371 | | 1 1 | 4 4 | 40 | | 0.333277 | | 1 1 | 7 4 | 43 | | 0.201778 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.031019 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.043343 | | 1 1 1 1 | 7 7 4 4 | 43 43 | 946 | 0.035481 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.034277 | | 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.032350 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.034277 | | 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.032350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028438 -------------------------- 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 0.1021482523 2.7795953409 2 0.1847022271 5.0260032663 3 0.1955626534 5.3215304982 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.429973765152184 @@ 1 2 -104.347419790385089 @@ 1 3 -104.336559364114322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7839 % Double Excitation Contribution (+/-): 0.0247 % / 0.1915 % ||T1||/||T2|| : 21.4863 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 | | 0.906675 | | 1 1 | 2 4 | 38 | | 0.228019 | | 1 1 | 3 4 | 39 | | -0.345429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.023644 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.011578 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.013523 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.014218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199784 Printed all double excitations greater than 0.009298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5703 % Double Excitation Contribution (+/-): 0.0787 % / 0.3510 % ||T1||/||T2|| : 15.2233 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 | | 0.393022 | | 1 1 | 2 4 | 38 | | -0.553235 | | 1 1 | 3 4 | 39 | | 0.602271 | | 1 1 | 4 4 | 40 | | 0.379361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.035141 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.020783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7129 % Double Excitation Contribution (+/-): 0.0377 % / 0.2495 % ||T1||/||T2|| : 18.6348 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 | | 0.768529 | | 1 1 | 3 4 | 39 | | 0.553629 | | 1 1 | 4 4 | 40 | | 0.284931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.022611 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.018324 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.019237 | | 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.013772 | | 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.013772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199713 Printed all double excitations greater than 0.010717 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no.941 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1534335481 4.1751392278 2 0.2720417774 7.4026333246 3 0.3769334966 10.2568821980 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.378688469402547 @@ 2 2 -104.260080240144205 @@ 2 3 -104.155188520879264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6085 % Double Excitation Contribution : 3.3915 % ||T1||/||T2|| : 5.3371 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 | | 0.970399 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.105888 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.099262 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.036858 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.042815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0853 % Double Excitation Contribution : 2.9147 % ||T1||/||T2|| : 5.7714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | 0.971668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.042748 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.060407 | | 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.055213 | | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.037998 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.050282 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.067249 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.037594 | | 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.034310 | | 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.034310 | | 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.055213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6856 % Double Excitation Contribution : 4.3144 % ||T1||/||T2|| : 4.7094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 18 | | 0.973207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.102545 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.069192 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.119033 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.068053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195638 Printed all double excitations greater than 0.041542 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1057623300 2.8779393958 2 0.2270360690 6.1779657026 3 0.3461853905 9.4201836677 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.426359687522350 @@ 2 2 -104.305085948510609 @@ 2 3 -104.185936627033470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7791 % Double Excitation Contribution (+/-): 0.0155 % / 0.2055 % ||T1||/||T2|| : 21.2520 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 | | 0.861046 | | 2 1 | 2 4 | 17 | | -0.497210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.009704 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.026203 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.022143 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.009721 | | 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.009704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199779 Printed all double excitations greater than 0.009400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5943 % Double Excitation Contribution (+/-): 0.0131 % / 0.3926 % ||T1||/||T2|| : 15.6675 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 | | 0.500045 | | 2 1 | 2 4 | 17 | | 0.841140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.029957 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.030223 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.026916 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.021913 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.015007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.012739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7823 % Double Excitation Contribution (+/-): 0.0172 % / 0.2005 % ||T1||/||T2|| : 21.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | -0.209306 | | 2 1 | 3 4 | 18 | | -0.976277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.011340 | | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.026311 | | 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.018034 | | 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.013966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9991 Printed all single excitations greater than 0.199782 Printed all double excitations greater than 0.009332 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no.941 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1534335481 4.1751392278 2 0.2720417774 7.4026333246 3 0.3769334966 10.2568821980 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.378688469402547 @@ 3 2 -104.260080240144205 @@ 3 3 -104.155188520879264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6085 % Double Excitation Contribution : 3.3915 % ||T1||/||T2|| : 5.3371 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 | | 0.970399 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.105888 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.099262 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.036858 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.042815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0853 % Double Excitation Contribution : 2.9147 % ||T1||/||T2|| : 5.7714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | 0.971668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.042748 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.060407 | | 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.055213 | | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.037998 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.050282 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.067249 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.037594 | | 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.034310 | | 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.034310 | | 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.055213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6856 % Double Excitation Contribution : 4.3144 % ||T1||/||T2|| : 4.7094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 18 | | 0.973207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.102545 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.069192 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.119033 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.068053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195638 Printed all double excitations greater than 0.041542 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1057623300 2.8779393958 2 0.2270360690 6.1779657026 3 0.3461853905 9.4201836677 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.426359687522350 @@ 3 2 -104.305085948510609 @@ 3 3 -104.185936627033470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7791 % Double Excitation Contribution (+/-): 0.0155 % / 0.2055 % ||T1||/||T2|| : 21.2520 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 | | 0.861046 | | 3 1 | 2 4 | 17 | | -0.497210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.009704 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.026203 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.022143 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.009721 | | 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.009704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199779 Printed all double excitations greater than 0.009400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5943 % Double Excitation Contribution (+/-): 0.0131 % / 0.3926 % ||T1||/||T2|| : 15.6675 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 | | 0.500045 | | 3 1 | 2 4 | 17 | | 0.841140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.029957 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.030223 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.026916 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.021913 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.015007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.012739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7823 % Double Excitation Contribution (+/-): 0.0172 % / 0.2005 % ||T1||/||T2|| : 21.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | -0.209306 | | 3 1 | 3 4 | 18 | | -0.976277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | 0.011340 | | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.026311 | | 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.018034 | | 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | -0.013966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9991 Printed all single excitations greater than 0.199782 Printed all double excitations greater than 0.009332 ******************************************************************************* -------------------------- 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.544 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.578 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3568497043 9.7103744078 2 0.5749973467 15.6464737219 3 0.7139149454 19.4266138719 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.175272313236235 @@ 4 2 -103.957124670753203 @@ 4 3 -103.818207072115300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1745 % Double Excitation Contribution : 5.8255 % ||T1||/||T2|| : 4.0207 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 | | 0.970399 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.118308 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.097790 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.097790 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.116210 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.058018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.194087 Printed all double excitations greater than 0.048272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2562 % Double Excitation Contribution : 98.7438 % ||T1||/||T2|| : 0.1128 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 | | 0.111539 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.992434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.022416 Printed all double excitations greater than 0.198740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0443 % Double Excitation Contribution : 99.9557 % ||T1||/||T2|| : 0.0211 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 | | -0.014101 | | 2 3 | 2 1 | 15 | | -0.004743 | | 3 2 | 1 1 | 9 | | 0.014102 | | 3 2 | 2 1 | 10 | | 0.004741 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.706945 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.706945 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004209 Printed all double excitations greater than 0.199956 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3324782462 9.0471932989 2 0.5720511477 15.5663035676 3 0.7138682725 19.4253438392 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.199643771291491 @@ 4 2 -103.960070869802877 @@ 4 3 -103.818253744961567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8665 % Double Excitation Contribution (+/-): 0.0110 % / 0.1225 % ||T1||/||T2|| : 27.3546 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 | | 0.999219 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.021347 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.016877 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.010913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199866 Printed all double excitations greater than 0.007307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0498 % Double Excitation Contribution (+/-): 0.0002 % / 99.9500 % ||T1||/||T2|| : 0.0223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.015699 | | 3 2 | 1 1 | 9 | | -0.015696 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | 0.999748 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004465 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2634 % Double Excitation Contribution (+/-): 0.0010 % / 99.7356 % ||T1||/||T2|| : 0.0514 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 | | -0.031841 | | 2 3 | 2 1 | 15 | | 0.017205 | | 3 2 | 1 1 | 9 | | 0.031930 | | 3 2 | 2 1 | 10 | | -0.017179 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.707231 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.705094 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010264 Printed all double excitations greater than 0.199736 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 : -104.5321220174945154 Iter. 1: Coupled cluster CCSD energy : -104.5462056743319863 Iter. 2: Coupled cluster CCSD energy : -104.5511644138049263 Iter. 3: Coupled cluster CCSD energy : -104.5510103197688778 Iter. 4: Coupled cluster CCSD energy : -104.5509847974658300 Iter. 5: Coupled cluster CCSD energy : -104.5509774227126769 Iter. 6: Coupled cluster CCSD energy : -104.5509772781456661 Iter. 7: Coupled cluster CCSD energy : -104.5509770665074711 Iter. 8: Coupled cluster CCSD energy : -104.5509763497056923 Iter. 9: Coupled cluster CCSD energy : -104.5509762973615437 Iter. 10: Coupled cluster CCSD energy : -104.5509761535517299 Iter. 11: Coupled cluster CCSD energy : -104.5509761343193276 Iter. 12: Coupled cluster CCSD energy : -104.5509761374883908 CCSD energy converged to within 0.10D-07 is -104.550976137488 Final 2-norm of the CC vector function: 3.53919170D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.3542370937 Total RSTAR energy: -104.5321220175 Total CCSD energy: -104.5509761375 +--------------------------------------------+ ! 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 0.1310372769 3.5657056879 2 0.2161136646 5.8807519603 3 0.2257778767 6.1437285489 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.419938860575627 @@ 1 2 -104.334862472893363 @@ 1 3 -104.325198260792178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1308 % Double Excitation Contribution : 6.8692 % ||T1||/||T2|| : 3.6821 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 | | 0.950120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.158912 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.131621 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.104888 | | 1 1 1 1 | 6 1 4 4 | 42 37 | 898 | -0.055968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193009 Printed all double excitations greater than 0.052418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9311 % Double Excitation Contribution : 4.0689 % ||T1||/||T2|| : 4.8556 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 | | 0.940995 | | 1 1 | 3 4 | 39 | | -0.225962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.072831 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.122560 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.056994 | | 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.048510 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | -0.042044 | | 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.048510 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | -0.042044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1066 % Double Excitation Contribution : 4.8934 % ||T1||/||T2|| : 4.4086 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 | | 0.290844 | | 1 1 | 3 4 | 39 | | 0.835688 | | 1 1 | 4 4 | 40 | | 0.338640 | | 1 1 | 7 4 | 43 | | 0.209843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.058119 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.058784 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.057389 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.074168 | | 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.060154 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.074168 | | 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.060154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044242 -------------------------- 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 0.1062994858 2.8925561491 2 0.1867703955 5.0822809907 3 0.1985820102 5.4036913765 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.444676651698700 @@ 1 2 -104.364205742000678 @@ 1 3 -104.352394127296407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4397 % Double Excitation Contribution (+/-): 0.0265 % / 0.5338 % ||T1||/||T2|| : 13.3222 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 | | 0.910219 | | 1 1 | 2 4 | 38 | | 0.218847 | | 1 1 | 3 4 | 39 | | -0.338158 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.038609 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.026993 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.027550 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.023856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9033 % Double Excitation Contribution (+/-): 0.0871 % / 1.0096 % ||T1||/||T2|| : 9.4963 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 | | 0.370092 | | 1 1 | 2 4 | 38 | | -0.547028 | | 1 1 | 3 4 | 39 | | 0.615121 | | 1 1 | 4 4 | 40 | | 0.379469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.060089 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.048983 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.023582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1248 % Double Excitation Contribution (+/-): 0.0401 % / 0.8351 % ||T1||/||T2|| : 10.6424 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 | | 0.775410 | | 1 1 | 3 4 | 39 | | 0.543917 | | 1 1 | 4 4 | 40 | | 0.275633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.043989 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.037308 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.031616 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.031546 | | 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.024653 | | 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.024653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018710 ******************************************************************************* -------------------------- 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 0.1497350626 4.0744983168 2 0.2677734915 7.2864873597 3 0.3270066209 8.8983027994 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.401241074936152 @@ 2 2 -104.283202645943916 @@ 2 3 -104.223969516630660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1831 % Double Excitation Contribution : 8.8169 % ||T1||/||T2|| : 3.2159 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 | | 0.938901 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.163484 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.152340 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.102754 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.061155 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.073214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190980 Printed all double excitations greater than 0.059386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3416 % Double Excitation Contribution : 8.6584 % ||T1||/||T2|| : 3.2480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | 0.937852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.070948 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.131588 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.073228 | | 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.085131 | | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.060446 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.074955 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.119611 | | 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.062515 | | 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062515 | | 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.085131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191146 Printed all double excitations greater than 0.058850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1345 % Double Excitation Contribution : 65.8655 % ||T1||/||T2|| : 0.7199 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 | | 0.170011 | | 2 1 | 3 4 | 18 | | 0.553336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.496911 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.191397 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.504333 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.246255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.116849 Printed all double excitations greater than 0.162315 ******************************************************************************* -------------------------- 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 0.1094193768 2.9774527034 2 0.2279293128 6.2022721036 3 0.3281346899 8.9289991183 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.441556760642271 @@ 2 2 -104.323046824678926 @@ 2 3 -104.222841447631794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3110 % Double Excitation Contribution (+/-): 0.0165 % / 0.6725 % ||T1||/||T2|| : 12.0058 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 | | 0.862294 | | 2 1 | 2 4 | 17 | | -0.490980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.017239 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.047236 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.039518 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.023574 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.019964 | | 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6220 % Double Excitation Contribution (+/-): 0.0117 % / 1.3664 % ||T1||/||T2|| : 8.4598 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 | | 0.485369 | | 2 1 | 2 4 | 17 | | 0.844872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056465 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.056650 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.041423 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.036586 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.037495 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.027350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7169 % Double Excitation Contribution (+/-): 0.0493 % / 82.2338 % ||T1||/||T2|| : 0.4640 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 | | 0.190476 | | 2 1 | 2 4 | 17 | | -0.143601 | | 2 1 | 3 4 | 18 | | -0.345903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.476824 | | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.182612 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.608951 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.318583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.084183 Printed all double excitations greater than 0.181420 ******************************************************************************* -------------------------- 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 0.1497350626 4.0744983168 2 0.2677734915 7.2864873597 3 0.3270066209 8.8983027994 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.401241074936152 @@ 3 2 -104.283202645943916 @@ 3 3 -104.223969516630660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1831 % Double Excitation Contribution : 8.8169 % ||T1||/||T2|| : 3.2159 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 | | 0.938901 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.163484 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.152340 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.102754 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.061155 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.073214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190980 Printed all double excitations greater than 0.059386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3416 % Double Excitation Contribution : 8.6584 % ||T1||/||T2|| : 3.2480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | 0.937852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.070948 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.131588 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.073228 | | 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.085131 | | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | 0.060446 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.074955 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.119611 | | 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.062515 | | 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062515 | | 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.085131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191146 Printed all double excitations greater than 0.058850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1345 % Double Excitation Contribution : 65.8655 % ||T1||/||T2|| : 0.7199 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 | | 0.170011 | | 3 1 | 3 4 | 18 | | 0.553336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.496911 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.191397 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.504333 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.246255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.116849 Printed all double excitations greater than 0.162315 ******************************************************************************* -------------------------- 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 0.1094193768 2.9774527034 2 0.2279293128 6.2022721036 3 0.3281346899 8.9289991183 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.441556760642271 @@ 3 2 -104.323046824678926 @@ 3 3 -104.222841447631794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3110 % Double Excitation Contribution (+/-): 0.0165 % / 0.6725 % ||T1||/||T2|| : 12.0058 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 | | 0.862294 | | 3 1 | 2 4 | 17 | | -0.490980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.017239 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.047236 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.039518 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.023574 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.019964 | | 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6220 % Double Excitation Contribution (+/-): 0.0117 % / 1.3664 % ||T1||/||T2|| : 8.4598 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 | | 0.485369 | | 3 1 | 2 4 | 17 | | 0.844872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.056465 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.056650 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.041423 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.036586 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.037495 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.027350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7169 % Double Excitation Contribution (+/-): 0.0493 % / 82.2338 % ||T1||/||T2|| : 0.4640 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 | | 0.190476 | | 3 1 | 2 4 | 17 | | -0.143601 | | 3 1 | 3 4 | 18 | | -0.345903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.476824 | | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | 0.182612 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.608951 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.318583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.084183 Printed all double excitations greater than 0.181420 ******************************************************************************* -------------------------- 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 0.2973349084 8.0908944312 2 0.3926707999 10.6851160037 3 0.4262151288 11.5979036252 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.253641229101035 @@ 4 2 -104.158305337602272 @@ 4 3 -104.124761008714486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0404 % Double Excitation Contribution : 57.9596 % ||T1||/||T2|| : 0.8517 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 | | 0.648273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.437712 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.369407 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.369407 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.280120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.129677 Printed all double excitations greater than 0.152262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5039 % Double Excitation Contribution : 63.4961 % ||T1||/||T2|| : 0.7582 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 | | 0.604021 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.610162 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.242273 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.242273 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.162796 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.182160 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.164237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.120837 Printed all double excitations greater than 0.159369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0234 % Double Excitation Contribution : 99.9766 % ||T1||/||T2|| : 0.0153 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 | | -0.010142 | | 2 3 | 2 1 | 15 | | -0.003332 | | 3 2 | 1 1 | 9 | | 0.010142 | | 3 2 | 2 1 | 10 | | 0.003332 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.665425 | | 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.234750 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.665425 | | 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.234750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.003059 Printed all double excitations greater than 0.199977 ******************************************************************************* -------------------------- 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 0.3239117886 8.8140881285 2 0.3353519761 9.1253914679 3 0.4303056413 11.7092121334 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.227064348932814 @@ 4 2 -104.215624161363976 @@ 4 3 -104.120670496177880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1199 % Double Excitation Contribution (+/-): 0.0643 % / 99.8159 % ||T1||/||T2|| : 0.0346 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 | | -0.020901 | | 2 3 | 2 1 | 15 | | 0.012569 | | 3 2 | 1 1 | 9 | | 0.020901 | | 3 2 | 2 1 | 10 | | -0.012569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.662588 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.472349 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.472349 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.251555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.006925 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0777 % Double Excitation Contribution (+/-): 0.0129 % / 0.9094 % ||T1||/||T2|| : 10.3647 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 | | 0.995267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.058273 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.042258 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.039651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2165 % Double Excitation Contribution (+/-): 0.0464 % / 97.7371 % ||T1||/||T2|| : 0.1506 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 | | 0.145714 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.651396 | | 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | -0.228031 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.651396 | | 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | 0.228028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.029776 Printed all double excitations greater than 0.197771 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 : -104.5509761374883908 Iter. 1: Coupled cluster CC3 energy : -104.5529103335318410 Iter. 2: Coupled cluster CC3 energy : -104.5530339505645685 Iter. 3: Coupled cluster CC3 energy : -104.5531423917409626 Iter. 4: Coupled cluster CC3 energy : -104.5531422051415547 Iter. 5: Coupled cluster CC3 energy : -104.5531383026598036 Iter. 6: Coupled cluster CC3 energy : -104.5531375460886068 Iter. 7: Coupled cluster CC3 energy : -104.5531374425801232 Iter. 8: Coupled cluster CC3 energy : -104.5531373617946826 Iter. 9: Coupled cluster CC3 energy : -104.5531373643313060 CC3 energy converged to within 0.10D-07 is -104.553137364331 Final 2-norm of the CC vector function: 6.63863058D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.3542370937 Total RSTAR energy: -104.5509761375 Total CC3 energy: -104.5531373643 +--------------------------------------------+ ! 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= 0.225778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1307809071 3.5587295099 2 0.2157332354 5.8703999547 3 0.2250360551 6.1235425574 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.422356457251794 @@ 1 2 -104.337404128953594 @@ 1 3 -104.328101309196001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2577 % Double Excitation Contribution : 7.7423 % ||T1||/||T2|| : 3.4520 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 | | 0.945557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.167876 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.138502 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.119496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5761 % Double Excitation Contribution : 4.4239 % ||T1||/||T2|| : 4.6481 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 | | 0.940553 | | 1 1 | 3 4 | 39 | | -0.219282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.075981 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.127448 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.057084 | | 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.050643 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | -0.044021 | | 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.050643 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | -0.044021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2916 % Double Excitation Contribution : 5.7084 % ||T1||/||T2|| : 4.0642 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 | | 0.261156 | | 1 1 | 3 4 | 39 | | 0.839070 | | 1 1 | 4 4 | 40 | | 0.341075 | | 1 1 | 7 4 | 43 | | 0.210974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.058743 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.049324 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.058263 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.065805 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.081547 | | 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.062615 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.081547 | | 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.062615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194208 Printed all double excitations greater than 0.047785 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= 0.225036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130781 3.558733 2 0.215733 5.870404 3 0.225036 6.123549 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.328101059540600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2577 % Double Excitation Contribution : 7.7423 % ||T1||/||T2|| : 3.4520 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 | | 0.945557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.167876 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.138502 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.119496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5761 % Double Excitation Contribution : 4.4239 % ||T1||/||T2|| : 4.6481 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 | | 0.940554 | | 1 1 | 3 4 | 39 | | -0.219281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.075982 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.127448 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.057084 | | 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.050643 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | -0.044021 | | 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.050643 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | -0.044021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2916 % Double Excitation Contribution : 5.7084 % ||T1||/||T2|| : 4.0642 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 | | 0.261160 | | 1 1 | 3 4 | 39 | | 0.839069 | | 1 1 | 4 4 | 40 | | 0.341075 | | 1 1 | 7 4 | 43 | | 0.210973 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.058744 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.049324 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.058264 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | -0.065805 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | 0.081547 | | 2 2 1 1 | 2 2 4 4 | 17 17 | 1864 | -0.062615 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | 0.081547 | | 3 3 1 1 | 2 2 4 4 | 17 17 | 2459 | -0.062615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194208 Printed all double excitations greater than 0.047785 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= 0.215733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130783 3.558775 2 0.215735 5.870453 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.337402163808846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2578 % Double Excitation Contribution : 7.7422 % ||T1||/||T2|| : 3.4520 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 | | 0.945558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.167876 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.138501 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.119495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5760 % Double Excitation Contribution : 4.4240 % ||T1||/||T2|| : 4.6480 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 | | 0.940554 | | 1 1 | 3 4 | 39 | | -0.219283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.075984 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.127448 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | -0.057084 | | 2 2 1 1 | 1 1 4 4 | 16 16 | 1847 | 0.050643 | | 2 2 1 1 | 2 1 4 4 | 17 16 | 1863 | -0.044021 | | 3 3 1 1 | 1 1 4 4 | 16 16 | 2442 | 0.050643 | | 3 3 1 1 | 2 1 4 4 | 17 16 | 2458 | -0.044021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042066 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130811 3.559560 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.422325943316309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2818 % Double Excitation Contribution : 7.7182 % ||T1||/||T2|| : 3.4578 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 | | 0.945684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | 0.167599 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.138341 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.119123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.192127 Printed all double excitations greater than 0.055563 -------------------------- 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= 0.198582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1071672684 2.9161697141 2 0.1868728010 5.0850675871 3 0.1990059288 5.4152267894 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.445970095970253 @@ 1 2 -104.366264563305620 @@ 1 3 -104.354131435504542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3822 % Double Excitation Contribution (+/-): 0.0280 % / 0.5898 % ||T1||/||T2|| : 12.6829 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 | | 0.910641 | | 1 1 | 2 4 | 38 | | 0.218946 | | 1 1 | 3 4 | 39 | | -0.336074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040653 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.029855 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.029762 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.023743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6925 % Double Excitation Contribution (+/-): 0.0882 % / 1.2193 % ||T1||/||T2|| : 8.6880 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 | | 0.358711 | | 1 1 | 2 4 | 38 | | -0.569685 | | 1 1 | 3 4 | 39 | | 0.604795 | | 1 1 | 4 4 | 40 | | 0.371379 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.064887 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.056550 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.028446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0009 % Double Excitation Contribution (+/-): 0.0417 % / 0.9574 % ||T1||/||T2|| : 9.9543 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 | | 0.777738 | | 1 1 | 3 4 | 39 | | 0.540967 | | 1 1 | 4 4 | 40 | | 0.273337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.046259 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.042323 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.035039 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.031507 | | 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.025620 | | 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.025620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019991 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= 0.199006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107167 2.916170 2 0.186873 5.085067 3 0.199006 5.415227 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.354131423306526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3822 % Double Excitation Contribution (+/-): 0.0280 % / 0.5898 % ||T1||/||T2|| : 12.6829 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 | | 0.910641 | | 1 1 | 2 4 | 38 | | 0.218946 | | 1 1 | 3 4 | 39 | | -0.336074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040653 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.029855 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.029762 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.023743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6925 % Double Excitation Contribution (+/-): 0.0882 % / 1.2193 % ||T1||/||T2|| : 8.6880 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 | | 0.358711 | | 1 1 | 2 4 | 38 | | -0.569687 | | 1 1 | 3 4 | 39 | | 0.604793 | | 1 1 | 4 4 | 40 | | 0.371378 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.064887 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.056549 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.028446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0009 % Double Excitation Contribution (+/-): 0.0417 % / 0.9574 % ||T1||/||T2|| : 9.9543 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 | | 0.777739 | | 1 1 | 3 4 | 39 | | 0.540966 | | 1 1 | 4 4 | 40 | | 0.273337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | -0.046259 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.042323 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.035039 | | 1 1 1 1 | 6 2 4 4 | 42 38 | (-) 899 | -0.031507 | | 2 2 1 1 | 2 1 4 4 | 17 16 | (-) 1863 | -0.025620 | | 3 3 1 1 | 2 1 4 4 | 17 16 | (-) 2458 | -0.025620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019991 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= 0.186873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107167 2.916156 2 0.186873 5.085071 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.366264445153831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3822 % Double Excitation Contribution (+/-): 0.0280 % / 0.5898 % ||T1||/||T2|| : 12.6829 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 | | 0.910641 | | 1 1 | 2 4 | 38 | | 0.218945 | | 1 1 | 3 4 | 39 | | -0.336073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040653 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.029856 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.029762 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.023743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6925 % Double Excitation Contribution (+/-): 0.0882 % / 1.2193 % ||T1||/||T2|| : 8.6879 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 | | 0.358730 | | 1 1 | 2 4 | 38 | | -0.569683 | | 1 1 | 3 4 | 39 | | 0.604786 | | 1 1 | 4 4 | 40 | | 0.371377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.064888 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.056550 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.028447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022870 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107163 2.916060 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.445974142359347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3822 % Double Excitation Contribution (+/-): 0.0280 % / 0.5898 % ||T1||/||T2|| : 12.6829 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 | | 0.910641 | | 1 1 | 2 4 | 38 | | 0.218945 | | 1 1 | 3 4 | 39 | | -0.336073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040653 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | -0.029856 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.029762 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | -0.023743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015721 ******************************************************************************* -------------------------- 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= 0.327007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1489146785 4.0521745310 2 0.2670169961 7.2659020702 3 0.3166338850 8.6160462981 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.404222685838363 @@ 2 2 -104.286120368276926 @@ 2 3 -104.236503479352081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1300 % Double Excitation Contribution : 9.8700 % ||T1||/||T2|| : 3.0219 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 | | 0.932871 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.172402 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.158728 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.117571 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067728 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.070636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.189874 Printed all double excitations greater than 0.062833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3402 % Double Excitation Contribution : 9.6598 % ||T1||/||T2|| : 3.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | 0.931486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076831 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148650 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080941 | | 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084385 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.078006 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.124605 | | 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.062319 | | 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062319 | | 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.190095 Printed all double excitations greater than 0.062160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0643 % Double Excitation Contribution : 71.9357 % ||T1||/||T2|| : 0.6246 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 | | 0.187910 | | 2 1 | 3 4 | 18 | | 0.487429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.500127 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.207262 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.521535 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.298987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.105951 Printed all double excitations greater than 0.169630 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= 0.316634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148919 4.052299 2 0.267022 7.266027 3 0.316667 8.616942 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.236470554125830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1315 % Double Excitation Contribution : 9.8685 % ||T1||/||T2|| : 3.0221 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 | | 0.932882 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.172378 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.158727 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.117556 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067725 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.070637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.189875 Printed all double excitations greater than 0.062828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3402 % Double Excitation Contribution : 9.6598 % ||T1||/||T2|| : 3.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | 0.931491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076819 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148646 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080941 | | 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084387 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.078017 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.124604 | | 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.062322 | | 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062322 | | 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.190095 Printed all double excitations greater than 0.062160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0630 % Double Excitation Contribution : 71.9370 % ||T1||/||T2|| : 0.6246 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 | | 0.187875 | | 2 1 | 3 4 | 18 | | 0.487433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.500130 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.207267 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.521541 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.298993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.105949 Printed all double excitations greater than 0.169631 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= 0.267022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148943 4.052947 2 0.267045 7.266664 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.286092371155164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1465 % Double Excitation Contribution : 9.8535 % ||T1||/||T2|| : 3.0247 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 | | 0.932965 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.172248 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.158642 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.117395 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067652 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.070681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.189891 Printed all double excitations greater than 0.062781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3585 % Double Excitation Contribution : 9.6415 % ||T1||/||T2|| : 3.0613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 17 | | 0.931598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076740 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148417 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080829 | | 2 1 1 1 | 2 5 4 3 | 17 29 | 969 | -0.084375 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.077894 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.124495 | | 1 1 2 1 | 7 3 1 3 | 27 27 | 911 | 0.062297 | | 4 3 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062297 | | 4 3 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.190114 Printed all double excitations greater than 0.062102 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148996 4.054395 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.404141101783154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1852 % Double Excitation Contribution : 9.8148 % ||T1||/||T2|| : 3.0313 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 | | 0.933188 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | 0.171907 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.158423 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | -0.116826 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067423 | | 1 1 2 1 | 8 3 1 3 | 28 27 | 912 | -0.070804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.189932 Printed all double excitations greater than 0.062657 ******************************************************************************* -------------------------- 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= 0.328135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1100762306 2.9953266027 2 0.2278025715 6.1988232970 3 0.3124855042 8.5031631146 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.443061133750078 @@ 2 2 -104.325334792836429 @@ 2 3 -104.240651860140588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2304 % Double Excitation Contribution (+/-): 0.0176 % / 0.7521 % ||T1||/||T2|| : 11.3549 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 | | 0.862212 | | 2 1 | 2 4 | 17 | | -0.490207 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.050227 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041579 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.026875 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.019852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4165 % Double Excitation Contribution (+/-): 0.0123 % / 1.5711 % ||T1||/||T2|| : 7.8837 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 | | 0.480559 | | 2 1 | 2 4 | 17 | | 0.846462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058718 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058262 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.044727 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.039437 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.046080 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.026087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7398 % Double Excitation Contribution (+/-): 0.0609 % / 90.1993 % ||T1||/||T2|| : 0.3285 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 | | 0.247348 | | 2 1 | 2 4 | 17 | | -0.087270 | | 2 1 | 3 4 | 18 | | -0.167445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.472505 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.205576 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.604718 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.407959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.062417 Printed all double excitations greater than 0.190011 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= 0.312486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110077 2.995336 2 0.227804 6.198861 3 0.312558 8.505135 Converged root to diff. -0.000072 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.240579412355729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2307 % Double Excitation Contribution (+/-): 0.0176 % / 0.7518 % ||T1||/||T2|| : 11.3570 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 | | 0.862213 | | 2 1 | 2 4 | 17 | | -0.490209 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.050214 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041575 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.026862 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.019854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4169 % Double Excitation Contribution (+/-): 0.0123 % / 1.5708 % ||T1||/||T2|| : 7.8846 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 | | 0.480582 | | 2 1 | 2 4 | 17 | | 0.846452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058734 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058265 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.044705 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.039431 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.046052 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.026093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7356 % Double Excitation Contribution (+/-): 0.0608 % / 90.2036 % ||T1||/||T2|| : 0.3284 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 | | 0.247129 | | 2 1 | 2 4 | 17 | | -0.087395 | | 2 1 | 3 4 | 18 | | -0.167575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.472565 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.205524 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.604792 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.407832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.062404 Printed all double excitations greater than 0.190015 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= 0.227804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110076 2.995309 2 0.227828 6.199519 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.325309236334846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2313 % Double Excitation Contribution (+/-): 0.0176 % / 0.7511 % ||T1||/||T2|| : 11.3618 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 | | 0.862201 | | 2 1 | 2 4 | 17 | | -0.490237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.017537 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.050186 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041557 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.026807 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.019866 | | 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4228 % Double Excitation Contribution (+/-): 0.0123 % / 1.5649 % ||T1||/||T2|| : 7.8996 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 | | 0.480708 | | 2 1 | 2 4 | 17 | | 0.846413 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058633 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058221 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.044610 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.039372 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.045854 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.026145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025117 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110086 2.995593 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.443051341889785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2339 % Double Excitation Contribution (+/-): 0.0175 % / 0.7486 % ||T1||/||T2|| : 11.3812 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 | | 0.862220 | | 2 1 | 2 4 | 17 | | -0.490230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | 0.017521 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | -0.050084 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.041497 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | 0.026751 | | 1 1 2 1 | 8 3 1 3 | 28 27 | (-) 912 | 0.019872 | | 4 3 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017505 ******************************************************************************* -------------------------- 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= 0.327007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1489146785 4.0521745310 2 0.2670169961 7.2659020702 3 0.3166338850 8.6160462981 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.404222685838363 @@ 3 2 -104.286120368276926 @@ 3 3 -104.236503479352081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1300 % Double Excitation Contribution : 9.8700 % ||T1||/||T2|| : 3.0219 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 | | 0.932871 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.172402 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.158728 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.117571 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067728 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.070636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.189874 Printed all double excitations greater than 0.062833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3402 % Double Excitation Contribution : 9.6598 % ||T1||/||T2|| : 3.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | 0.931486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076831 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148650 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080941 | | 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084385 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.078006 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.124605 | | 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.062319 | | 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062319 | | 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.190095 Printed all double excitations greater than 0.062160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0643 % Double Excitation Contribution : 71.9357 % ||T1||/||T2|| : 0.6246 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 | | 0.187910 | | 3 1 | 3 4 | 18 | | 0.487429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.500127 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.207262 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.521535 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.298987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.105951 Printed all double excitations greater than 0.169630 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= 0.316634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148919 4.052299 2 0.267022 7.266027 3 0.316667 8.616942 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.236470554125830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1315 % Double Excitation Contribution : 9.8685 % ||T1||/||T2|| : 3.0221 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 | | 0.932882 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.172378 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.158727 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.117556 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067725 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.070637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.189875 Printed all double excitations greater than 0.062828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3402 % Double Excitation Contribution : 9.6598 % ||T1||/||T2|| : 3.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | 0.931491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076819 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148646 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080941 | | 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084387 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.078017 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.124604 | | 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.062322 | | 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062322 | | 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.190095 Printed all double excitations greater than 0.062160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0630 % Double Excitation Contribution : 71.9370 % ||T1||/||T2|| : 0.6246 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 | | 0.187875 | | 3 1 | 3 4 | 18 | | 0.487433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.500130 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.207267 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.521541 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.298993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.105949 Printed all double excitations greater than 0.169631 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= 0.267022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148943 4.052947 2 0.267045 7.266664 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.286092371155164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1465 % Double Excitation Contribution : 9.8535 % ||T1||/||T2|| : 3.0247 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 | | 0.932965 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.172248 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.158642 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.117395 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067652 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.070681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.189891 Printed all double excitations greater than 0.062781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3585 % Double Excitation Contribution : 9.6415 % ||T1||/||T2|| : 3.0613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 17 | | 0.931598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.076740 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | -0.148417 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.080829 | | 3 1 1 1 | 2 5 4 3 | 17 29 | 969 | 0.084375 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.077894 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.124495 | | 1 1 3 1 | 5 3 1 3 | 27 27 | 911 | -0.062297 | | 4 2 1 1 | 2 3 2 3 | 4 13 | 2192 | 0.062297 | | 4 2 1 1 | 1 3 3 3 | 5 13 | 2193 | -0.084375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.190114 Printed all double excitations greater than 0.062102 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148996 4.054395 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.404141101783154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1852 % Double Excitation Contribution : 9.8148 % ||T1||/||T2|| : 3.0313 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 | | 0.933188 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | 0.171907 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.158423 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | -0.116826 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067423 | | 1 1 3 1 | 6 3 1 3 | 28 27 | 912 | -0.070804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.189932 Printed all double excitations greater than 0.062657 ******************************************************************************* -------------------------- 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= 0.328135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1100762306 2.9953266027 2 0.2278025715 6.1988232970 3 0.3124855042 8.5031631146 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.443061133750078 @@ 3 2 -104.325334792836443 @@ 3 3 -104.240651860140588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2304 % Double Excitation Contribution (+/-): 0.0176 % / 0.7521 % ||T1||/||T2|| : 11.3549 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 | | 0.862212 | | 3 1 | 2 4 | 17 | | -0.490207 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.050227 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041579 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.026875 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.019852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4165 % Double Excitation Contribution (+/-): 0.0123 % / 1.5711 % ||T1||/||T2|| : 7.8837 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 | | 0.480559 | | 3 1 | 2 4 | 17 | | 0.846462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058718 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058262 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.044727 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.039437 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.046080 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.026087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7398 % Double Excitation Contribution (+/-): 0.0609 % / 90.1993 % ||T1||/||T2|| : 0.3285 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 | | 0.247348 | | 3 1 | 2 4 | 17 | | -0.087270 | | 3 1 | 3 4 | 18 | | -0.167445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.472505 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.205576 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.604718 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.407959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.062417 Printed all double excitations greater than 0.190011 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= 0.312486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110077 2.995336 2 0.227804 6.198861 3 0.312558 8.505135 Converged root to diff. -0.000072 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.240579412355729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2307 % Double Excitation Contribution (+/-): 0.0176 % / 0.7518 % ||T1||/||T2|| : 11.3570 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 | | 0.862213 | | 3 1 | 2 4 | 17 | | -0.490209 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.050214 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041575 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.026862 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.019854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4169 % Double Excitation Contribution (+/-): 0.0123 % / 1.5708 % ||T1||/||T2|| : 7.8846 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 | | 0.480582 | | 3 1 | 2 4 | 17 | | 0.846452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058734 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058265 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.044705 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.039431 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.046052 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.026093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7356 % Double Excitation Contribution (+/-): 0.0608 % / 90.2036 % ||T1||/||T2|| : 0.3284 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 | | 0.247129 | | 3 1 | 2 4 | 17 | | -0.087395 | | 3 1 | 3 4 | 18 | | -0.167575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.472565 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | 0.205524 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.604792 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.407832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.062404 Printed all double excitations greater than 0.190015 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= 0.227804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110076 2.995309 2 0.227828 6.199519 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.325309236334846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2313 % Double Excitation Contribution (+/-): 0.0176 % / 0.7511 % ||T1||/||T2|| : 11.3618 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 | | 0.862201 | | 3 1 | 2 4 | 17 | | -0.490237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.017537 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.050186 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041557 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.026807 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.019866 | | 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4228 % Double Excitation Contribution (+/-): 0.0123 % / 1.5649 % ||T1||/||T2|| : 7.8996 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 | | 0.480708 | | 3 1 | 2 4 | 17 | | 0.846413 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.058633 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.058221 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.044610 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.039372 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.045854 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.026145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025117 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110086 2.995593 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.443051341889785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2339 % Double Excitation Contribution (+/-): 0.0175 % / 0.7486 % ||T1||/||T2|| : 11.3812 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 | | 0.862220 | | 3 1 | 2 4 | 17 | | -0.490230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 4 3 | 17 29 | (-) 969 | -0.017521 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | -0.050084 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.041497 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | 0.026751 | | 1 1 3 1 | 6 3 1 3 | 28 27 | (-) 912 | 0.019872 | | 4 2 1 1 | 1 3 3 3 | 5 13 | (-) 2193 | -0.017521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017505 ******************************************************************************* -------------------------- 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= 0.426215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2907723574 7.9123183336 2 0.3848187331 10.4714503970 3 0.4158800051 11.3166706037 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.262365006975443 @@ 4 2 -104.168318631250784 @@ 4 3 -104.137257359241516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4312 % Double Excitation Contribution : 63.5688 % ||T1||/||T2|| : 0.7570 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 | | 0.603460 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.469501 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.388234 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.388234 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.283814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.120716 Printed all double excitations greater than 0.159460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7468 % Double Excitation Contribution : 61.2532 % ||T1||/||T2|| : 0.7953 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 | | 0.622338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.594220 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.218796 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.218796 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.186070 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.190431 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.179400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.124494 Printed all double excitations greater than 0.156529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0205 % Double Excitation Contribution : 99.9795 % ||T1||/||T2|| : 0.0143 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 | | -0.009504 | | 2 3 | 2 1 | 15 | | -0.003108 | | 3 2 | 1 1 | 9 | | 0.009504 | | 3 2 | 2 1 | 10 | | 0.003108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.669982 | | 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.220510 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.669982 | | 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.220510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.002864 Printed all double excitations greater than 0.199979 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= 0.415880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290793 7.912873 2 0.384843 10.472104 3 0.415910 11.317489 Converged root to diff. -0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.137227285807782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4443 % Double Excitation Contribution : 63.5557 % ||T1||/||T2|| : 0.7572 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 | | 0.603568 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.469397 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.388196 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.388196 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.283846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.120738 Printed all double excitations greater than 0.159444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7363 % Double Excitation Contribution : 61.2637 % ||T1||/||T2|| : 0.7952 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 | | 0.622254 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.594286 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.218851 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.218851 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.186031 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.190425 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.179397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.124477 Printed all double excitations greater than 0.156542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0205 % Double Excitation Contribution : 99.9795 % ||T1||/||T2|| : 0.0143 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 | | -0.009504 | | 2 3 | 2 1 | 15 | | -0.003108 | | 3 2 | 1 1 | 9 | | 0.009504 | | 3 2 | 2 1 | 10 | | 0.003108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.669982 | | 3 2 1 1 | 3 1 4 4 | 18 16 | 528 | 0.220510 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.669982 | | 3 2 1 1 | 1 3 4 4 | 16 18 | 594 | -0.220510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.002864 Printed all double excitations greater than 0.199979 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= 0.384843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290853 7.914523 2 0.384915 10.474079 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.168222033251794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4895 % Double Excitation Contribution : 63.5105 % ||T1||/||T2|| : 0.7580 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 | | 0.603943 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.469099 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.388061 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.388061 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.283870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.120813 Printed all double excitations greater than 0.159387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7223 % Double Excitation Contribution : 61.2777 % ||T1||/||T2|| : 0.7949 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 | | 0.622140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | 0.594378 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | -0.219089 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | -0.219089 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.185810 | | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.190382 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | -0.179260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.124454 Printed all double excitations greater than 0.156560 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291029 7.919316 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291029 7.919307 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.262108185287943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6254 % Double Excitation Contribution : 63.3746 % ||T1||/||T2|| : 0.7602 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 | | 0.605067 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 526 | -0.468281 | | 3 2 1 1 | 2 1 4 4 | 17 16 | 527 | 0.387640 | | 3 2 1 1 | 1 2 4 4 | 16 17 | 560 | 0.387640 | | 3 2 1 1 | 2 2 4 4 | 17 17 | 561 | -0.283810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.121038 Printed all double excitations greater than 0.159216 ******************************************************************************* -------------------------- 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= 0.430306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3119567320 8.4887744924 2 0.3356120851 9.1324693944 3 0.4201597843 11.4331293189 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.241180632291787 @@ 4 2 -104.217525279186972 @@ 4 3 -104.132977580078020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1056 % Double Excitation Contribution (+/-): 0.0705 % / 99.8239 % ||T1||/||T2|| : 0.0325 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 | | -0.019492 | | 2 3 | 2 1 | 15 | | 0.012025 | | 3 2 | 1 1 | 9 | | 0.019492 | | 3 2 | 2 1 | 10 | | -0.012025 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.665016 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.473557 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.473557 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.254118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.006499 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9285 % Double Excitation Contribution (+/-): 0.0138 % / 1.0577 % ||T1||/||T2|| : 9.6088 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 | | 0.994521 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.062203 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044947 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.044346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5357 % Double Excitation Contribution (+/-): 0.0527 % / 97.4116 % ||T1||/||T2|| : 0.1613 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 | | 0.156655 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.655414 | | 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | -0.213546 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.655414 | | 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | 0.213546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.031848 Printed all double excitations greater than 0.197448 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= 0.420160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311991 8.489699 2 0.335613 9.132481 3 0.420189 11.433914 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.132948745375543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1056 % Double Excitation Contribution (+/-): 0.0705 % / 99.8239 % ||T1||/||T2|| : 0.0325 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 | | -0.019492 | | 2 3 | 2 1 | 15 | | 0.012025 | | 3 2 | 1 1 | 9 | | 0.019492 | | 3 2 | 2 1 | 10 | | -0.012025 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.665016 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.473557 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.473557 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.254118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.006499 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9286 % Double Excitation Contribution (+/-): 0.0138 % / 1.0576 % ||T1||/||T2|| : 9.6092 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 | | 0.994521 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.062201 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044946 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.044346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5344 % Double Excitation Contribution (+/-): 0.0527 % / 97.4129 % ||T1||/||T2|| : 0.1613 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 | | 0.156612 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.655418 | | 3 2 1 1 | 3 1 4 4 | 18 16 | (-) 528 | -0.213548 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | -0.655418 | | 3 2 1 1 | 1 3 4 4 | 16 18 | (-) 594 | 0.213548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.031839 Printed all double excitations greater than 0.197449 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= 0.335613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312267 8.497221 2 0.335615 9.132547 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.217522429985095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1062 % Double Excitation Contribution (+/-): 0.0704 % / 99.8234 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.019553 | | 2 3 | 2 1 | 15 | | 0.012049 | | 3 2 | 1 1 | 9 | | 0.019553 | | 3 2 | 2 1 | 10 | | -0.012049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.664902 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.473577 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.473577 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.254060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.006518 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9286 % Double Excitation Contribution (+/-): 0.0138 % / 1.0576 % ||T1||/||T2|| : 9.6092 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 | | 0.994521 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.062201 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.044946 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | 0.044346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020702 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312342 8.499257 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.240795402598167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1064 % Double Excitation Contribution (+/-): 0.0704 % / 99.8232 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.019579 | | 2 3 | 2 1 | 15 | | 0.012053 | | 3 2 | 1 1 | 9 | | 0.019579 | | 3 2 | 2 1 | 10 | | -0.012053 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 526 | -0.664878 | | 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 527 | 0.473578 | | 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 560 | 0.473578 | | 3 2 1 1 | 2 2 4 4 | 17 17 | (-) 561 | -0.254061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.006525 Printed all double excitations greater than 0.199894 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.3542370937 Total MP2 energy: -104.5303990305 Total CC2 energy: -104.5321220175 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1339916 | 3.64610 | 29407.748 | 97.19 | | ^1A1 | 2 | 0.2156082 | 5.86700 | 47320.537 | 98.56 | | ^1A1 | 3 | 0.2253507 | 6.13211 | 49458.766 | 97.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1021483 | 2.77960 | 22418.950 | 99.78 | | ^3A1 | 2 | 0.1847022 | 5.02600 | 40537.453 | 99.57 | | ^3A1 | 3 | 0.1955627 | 5.32153 | 42921.041 | 99.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1534335 | 4.17514 | 33674.771 | 96.61 | | ^1B1 | 2 | 0.2720418 | 7.40263 | 59706.268 | 97.09 | | ^1B1 | 3 | 0.3769335 | 10.25688 | 82727.339 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1057623 | 2.87794 | 23212.148 | 99.78 | | ^3B1 | 2 | 0.2270361 | 6.17797 | 49828.657 | 99.59 | | ^3B1 | 3 | 0.3461854 | 9.42018 | 75978.910 | 99.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1534335 | 4.17514 | 33674.771 | 96.61 | | ^1B2 | 2 | 0.2720418 | 7.40263 | 59706.268 | 97.09 | | ^1B2 | 3 | 0.3769335 | 10.25688 | 82727.339 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1057623 | 2.87794 | 23212.148 | 99.78 | | ^3B2 | 2 | 0.2270361 | 6.17797 | 49828.657 | 99.59 | | ^3B2 | 3 | 0.3461854 | 9.42018 | 75978.910 | 99.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3568497 | 9.71037 | 78319.457 | 94.17 | | ^1A2 | 2 | 0.5749973 | 15.64647 | 126197.330 | 1.26 | | ^1A2 | 3 | 0.7139149 | 19.42661 | 156686.218 | 0.04 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3324782 | 9.04719 | 72970.540 | 99.87 | | ^3A2 | 2 | 0.5720511 | 15.56630 | 125550.714 | 0.05 | | ^3A2 | 3 | 0.7138683 | 19.42534 | 156675.975 | 0.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.3981304584 2 ^1A1 -104.3165137841 3 ^1A1 -104.3067712982 1 ^3A1 -104.4299737652 2 ^3A1 -104.3474197904 3 ^3A1 -104.3365593641 1 ^1B1 -104.3786884694 2 ^1B1 -104.2600802401 3 ^1B1 -104.1551885209 1 ^3B1 -104.4263596875 2 ^3B1 -104.3050859485 3 ^3B1 -104.1859366270 1 ^1B2 -104.3786884694 2 ^1B2 -104.2600802401 3 ^1B2 -104.1551885209 1 ^3B2 -104.4263596875 2 ^3B2 -104.3050859485 3 ^3B2 -104.1859366270 1 ^1A2 -104.1752723132 2 ^1A2 -103.9571246708 3 ^1A2 -103.8182070721 1 ^3A2 -104.1996437713 2 ^3A2 -103.9600708698 3 ^3A2 -103.8182537450 Total SCF energy: -104.3542370937 Total RSTAR energy: -104.5321220175 Total CCSD energy: -104.5509761375 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1310373 | 3.56571 | 28759.358 | 93.13 | | ^1A1 | 2 | 0.2161137 | 5.88075 | 47431.466 | 95.93 | | ^1A1 | 3 | 0.2257779 | 6.14373 | 49552.516 | 95.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1062995 | 2.89256 | 23330.040 | 99.44 | | ^3A1 | 2 | 0.1867704 | 5.08228 | 40991.363 | 98.90 | | ^3A1 | 3 | 0.1985820 | 5.40369 | 43583.713 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1497351 | 4.07450 | 32863.047 | 91.18 | | ^1B1 | 2 | 0.2677735 | 7.28649 | 58769.488 | 91.34 | | ^1B1 | 3 | 0.3270066 | 8.89830 | 71769.657 | 34.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1094194 | 2.97745 | 24014.777 | 99.31 | | ^3B1 | 2 | 0.2279293 | 6.20227 | 50024.701 | 98.62 | | ^3B1 | 3 | 0.3281347 | 8.92900 | 72017.239 | 17.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1497351 | 4.07450 | 32863.047 | 91.18 | | ^1B2 | 2 | 0.2677735 | 7.28649 | 58769.488 | 91.34 | | ^1B2 | 3 | 0.3270066 | 8.89830 | 71769.657 | 34.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1094194 | 2.97745 | 24014.777 | 99.31 | | ^3B2 | 2 | 0.2279293 | 6.20227 | 50024.701 | 98.62 | | ^3B2 | 3 | 0.3281347 | 8.92900 | 72017.239 | 17.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2973349 | 8.09089 | 65257.469 | 42.04 | | ^1A2 | 2 | 0.3926708 | 10.68512 | 86181.278 | 36.50 | | ^1A2 | 3 | 0.4262151 | 11.59790 | 93543.407 | 0.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3239118 | 8.81409 | 71090.420 | 0.12 | | ^3A2 | 2 | 0.3353520 | 9.12539 | 73601.251 | 99.08 | | ^3A2 | 3 | 0.4303056 | 11.70921 | 94441.171 | 2.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.4199388606 2 ^1A1 -104.3348624729 3 ^1A1 -104.3251982608 1 ^3A1 -104.4446766517 2 ^3A1 -104.3642057420 3 ^3A1 -104.3523941273 1 ^1B1 -104.4012410749 2 ^1B1 -104.2832026459 3 ^1B1 -104.2239695166 1 ^3B1 -104.4415567606 2 ^3B1 -104.3230468247 3 ^3B1 -104.2228414476 1 ^1B2 -104.4012410749 2 ^1B2 -104.2832026459 3 ^1B2 -104.2239695166 1 ^3B2 -104.4415567606 2 ^3B2 -104.3230468247 3 ^3B2 -104.2228414476 1 ^1A2 -104.2536412291 2 ^1A2 -104.1583053376 3 ^1A2 -104.1247610087 1 ^3A2 -104.2270643489 2 ^3A2 -104.2156241614 3 ^3A2 -104.1206704962 Total SCF energy: -104.3542370937 Total RSTAR energy: -104.5509761375 Total CC3 energy: -104.5531373643 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1308114 | 3.55956 | 28709.788 | 92.28 | | ^1A1 | 2 | 0.2157352 | 5.87045 | 47348.403 | 95.58 | | ^1A1 | 3 | 0.2250363 | 6.12355 | 49389.760 | 94.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1071632 | 2.91606 | 23519.608 | 99.38 | | ^3A1 | 2 | 0.1868729 | 5.08507 | 41013.865 | 98.69 | | ^3A1 | 3 | 0.1990059 | 5.41523 | 43676.755 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1489963 | 4.05439 | 32700.899 | 90.19 | | ^1B1 | 2 | 0.2670450 | 7.26666 | 58609.601 | 90.36 | | ^1B1 | 3 | 0.3166668 | 8.61694 | 69500.331 | 28.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1100860 | 2.99559 | 24161.089 | 99.23 | | ^3B1 | 2 | 0.2278281 | 6.19952 | 50002.494 | 98.42 | | ^3B1 | 3 | 0.3125580 | 8.50513 | 68598.541 | 9.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1489963 | 4.05439 | 32700.899 | 90.19 | | ^1B2 | 2 | 0.2670450 | 7.26666 | 58609.601 | 90.36 | | ^1B2 | 3 | 0.3166668 | 8.61694 | 69500.331 | 28.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1100860 | 2.99559 | 24161.089 | 99.23 | | ^3B2 | 2 | 0.2278281 | 6.19952 | 50002.494 | 98.42 | | ^3B2 | 3 | 0.3125580 | 8.50513 | 68598.541 | 9.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2910292 | 7.91931 | 63873.521 | 36.63 | | ^1A2 | 2 | 0.3849153 | 10.47408 | 84479.150 | 38.72 | | ^1A2 | 3 | 0.4159101 | 11.31749 | 91281.710 | 0.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3123420 | 8.49926 | 68551.136 | 0.11 | | ^3A2 | 2 | 0.3356149 | 9.13255 | 73658.963 | 98.93 | | ^3A2 | 3 | 0.4201886 | 11.43391 | 92220.741 | 2.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.4223259433 2 ^1A1 -104.3374021638 3 ^1A1 -104.3281010595 1 ^3A1 -104.4459741424 2 ^3A1 -104.3662644452 3 ^3A1 -104.3541314233 1 ^1B1 -104.4041411018 2 ^1B1 -104.2860923712 3 ^1B1 -104.2364705541 1 ^3B1 -104.4430513419 2 ^3B1 -104.3253092363 3 ^3B1 -104.2405794124 1 ^1B2 -104.4041411018 2 ^1B2 -104.2860923712 3 ^1B2 -104.2364705541 1 ^3B2 -104.4430513419 2 ^3B2 -104.3253092363 3 ^3B2 -104.2405794124 1 ^1A2 -104.2621081853 2 ^1A2 -104.1682220333 3 ^1A2 -104.1372272858 1 ^3A2 -104.2407954026 2 ^3A2 -104.2175224300 3 ^3A2 -104.1329487454 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 777.204 105.748 Date and time (Linux) : Wed Oct 9 16:35:59 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 minutes 57 seconds Total wall time used in DALTON: 1 minute 46 seconds Date and time (Linux) : Wed Oct 9 16:35:59 2019 Host name : nazare062.cluster