************************************************************************ *************** 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 16:46:54 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 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-pVTZ 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-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.29666658 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 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: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.25999898 0.66085145 2.20436317 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.06 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.17 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 16:46:54 2019 Host name : nazare076.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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 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 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -102.784404098 5.89D+00 -1.03D+02 4 1 1 0 Virial theorem: -V/T = 1.882517 @ MULPOP Li 0.53; F -0.53; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.074266944 1.66D+00 -1.29D+00 4 1 1 0 Virial theorem: -V/T = 1.950297 @ MULPOP Li -0.20; F 0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -104.246262570 5.74D-01 -1.72D-01 4 1 1 0 Virial theorem: -V/T = 1.940564 @ MULPOP Li -0.35; F 0.35; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -104.330964919 6.91D-01 -8.47D-02 4 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 1.964212 @ MULPOP Li -0.81; F 0.81; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -104.472323272 3.81D-01 -1.41D-01 4 1 1 0 Virial theorem: -V/T = 1.959872 @ MULPOP Li -0.85; F 0.85; 5 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 6 -104.538610267 3.32D-01 -6.63D-02 4 1 1 0 Virial theorem: -V/T = 1.962370 @ MULPOP Li -0.88; F 0.88; 6 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 7 -104.590799675 2.80D-01 -5.22D-02 4 1 1 0 Virial theorem: -V/T = 1.955673 @ MULPOP Li -0.76; F 0.76; 7 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 8 -104.603558843 7.88D-02 -1.28D-02 4 1 1 0 Virial theorem: -V/T = 1.957291 @ MULPOP Li -0.77; F 0.77; 8 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 9 -104.606086575 1.42D-02 -2.53D-03 4 1 1 0 Virial theorem: -V/T = 1.956759 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 10 -104.606126156 1.89D-02 -3.96D-05 4 1 1 0 Virial theorem: -V/T = 1.956265 @ MULPOP Li -0.76; F 0.76; ----------------------------------------------------------------------------- @ 11 -104.606148494 4.00D-03 -2.23D-05 4 1 1 0 Virial theorem: -V/T = 1.956484 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 12 -104.606150257 2.79D-04 -1.76D-06 4 1 1 0 Virial theorem: -V/T = 1.956520 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 13 -104.606150270 3.12D-05 -1.31D-08 4 1 1 0 Virial theorem: -V/T = 1.956517 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 14 -104.606150270 7.72D-06 -3.09D-10 4 1 1 0 Virial theorem: -V/T = 1.956517 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 15 -104.606150270 1.05D-06 -8.24D-12 4 1 1 0 Virial theorem: -V/T = 1.956517 @ MULPOP Li -0.77; F 0.77; ----------------------------------------------------------------------------- @ 16 -104.606150270 3.36D-07 -2.27D-13 4 1 1 0 @ *** DIIS converged in 16 iterations ! @ Converged SCF energy, gradient: -104.606150270028 3.36D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.91839757 -3.92751245 -1.68318741 -0.25151535 0.02339014 0.06919191 0.13314498 0.18899316 0.22803921 0.27148902 0.38932674 0.51077199 0.64449679 0.70051150 0.75402894 0.77212936 0.88871004 1.42662390 1.49735022 2.18535843 2.19717084 2.93878479 3.66552068 4.85607576 2 B1 -1.29150005 0.03687383 0.13800451 0.22497393 0.43893155 0.64376962 0.75102952 0.78369139 1.10110628 1.58840953 2.91527494 4.21655682 6.76037985 6.89517445 8.70398133 9.24207070 3 B2 -1.29150005 0.03687383 0.13800451 0.22497393 0.43893155 0.64376962 0.75102952 0.78369139 1.10110628 1.58840953 2.91527494 4.21655682 6.76037985 6.89517445 8.70398133 9.24207070 4 A2 0.22803921 0.64449679 0.77212936 2.19717084 6.70930836 8.51613153 E(LUMO) : 0.02339014 au (symmetry 1) - E(HOMO) : -0.25151535 au (symmetry 1) ------------------------------------------ gap : 0.27490548 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.651 0.098 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -104.606150270028 @ Nuclear repulsion: 24.545454545455 @ Electronic energy: -129.151604815482 @ Final gradient norm: 0.000000335800 Date and time (Linux) : Wed Oct 9 16:46:54 2019 Host name : nazare076.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 -0.0002 -1.5776 -0.2005 0.2726 0.0601 -0.2392 0.2874 2 Li :s 0.0090 -3.8880 0.7793 1.8525 0.5315 -1.2252 1.0613 3 Li :s -0.0098 1.6117 -0.3602 -1.2402 -0.8817 3.4185 -1.5041 4 Li :s -0.0054 2.0224 -0.4097 -1.1373 -1.5970 3.2854 -1.7562 5 Li :pz -0.0121 -0.4660 0.1893 3.0146 -1.3657 3.1683 -2.5212 6 Li :pz 0.0068 0.2511 -0.0925 -1.5740 0.8252 -1.0777 3.2276 7 Li :pz 0.0045 0.1768 -0.0742 -1.1614 -0.3832 -2.0301 -0.1525 8 Li :dxx 0.0004 0.0902 -0.0140 -0.0808 0.1125 -0.4165 0.1205 9 Li :dyy 0.0004 0.0902 -0.0140 -0.0808 0.1125 -0.4165 0.1205 10 Li :dzz -0.0006 0.0503 -0.0044 0.0589 0.1358 -0.4708 -0.0182 11 Li :dxx 0.0006 0.0604 -0.0064 -0.0379 0.2701 -0.6754 0.2950 12 Li :dyy 0.0006 0.0604 -0.0064 -0.0379 0.2701 -0.6754 0.2950 13 Li :dzz 0.0006 0.0687 -0.0105 -0.0836 0.1948 -0.7691 0.6055 14 Li :fxxz 0.0001 0.0073 -0.0047 -0.0414 0.0054 -0.0730 -0.0480 15 Li :fyyz 0.0001 0.0073 -0.0047 -0.0414 0.0054 -0.0730 -0.0480 16 Li :fzzz -0.0002 0.0015 -0.0034 -0.0280 0.0157 -0.1310 -0.0418 17 F :s -0.9932 0.0240 0.0283 0.0351 0.0052 -0.0013 0.0089 18 F :s 0.0199 -0.4294 0.9672 0.4167 0.0346 0.0903 -0.1192 19 F :s -0.0090 0.0053 0.0146 0.0328 -0.0352 0.0387 -0.0705 20 F :s 0.0047 0.2432 -0.0534 -0.6086 0.7505 -1.7459 0.9484 21 F :pz 0.0123 0.4240 0.4827 -0.3810 0.1097 -0.1811 0.0073 22 F :pz -0.0083 -0.1344 -0.0801 0.0753 -0.0389 0.0938 -0.0814 23 F :pz -0.0026 -0.0869 -0.1256 -0.0441 -0.2452 0.7834 -0.0303 26 F :dzz -0.0019 -0.0290 -0.0101 0.0088 -0.0050 0.0026 0.0012 27 F :dxx -0.0032 0.0177 0.0169 0.0183 -0.0282 0.0374 -0.0614 28 F :dyy -0.0032 0.0177 0.0169 0.0183 -0.0282 0.0374 -0.0614 29 F :dzz -0.0024 -0.0203 0.0042 0.0283 -0.0182 -0.0069 -0.0142 32 F :fzzz -0.0000 0.0163 0.0036 -0.0105 0.0004 0.0003 -0.0034 Orbital 8 9 10 11 12 13 14 1 Li :s 0.4178 -0.0000 -1.0998 -0.1143 0.9465 0.0000 -2.2095 2 Li :s 3.7084 -0.0000 -7.0498 1.6000 6.4591 0.0000 -13.9144 3 Li :s -4.4969 0.0000 13.1277 7.1156 -6.7398 -0.0000 34.9249 4 Li :s -3.4236 0.0000 6.0867 0.6543 -4.5029 -0.0000 9.8239 5 Li :pz 1.2189 0.0000 2.9207 3.6916 -5.9811 -0.0000 16.6946 6 Li :pz -0.4586 -0.0000 -0.3074 -1.2230 5.3298 0.0000 -8.0677 7 Li :pz -0.5368 -0.0000 -1.5693 -1.6474 1.6228 0.0000 -6.5564 8 Li :dxx 0.2289 -0.1022 -0.9988 -0.5758 0.0854 0.6147 -3.0365 9 Li :dyy 0.2289 0.1022 -0.9988 -0.5758 0.0854 -0.6147 -3.0365 10 Li :dzz 0.5759 0.0000 -1.2139 -1.3960 -0.0881 -0.0000 -3.2689 11 Li :dxx 0.8585 0.5680 -1.4121 -1.4739 0.7101 -0.4183 -3.1112 12 Li :dyy 0.8585 -0.5680 -1.4121 -1.4739 0.7101 0.4183 -3.1112 13 Li :dzz 0.1824 0.0000 -1.9826 -0.8147 0.6773 -0.0000 -3.5186 14 Li :fxxz 0.0024 0.0289 -0.1341 -0.0536 -0.2989 0.2543 -0.3781 15 Li :fyyz 0.0024 -0.0289 -0.1341 -0.0536 -0.2989 -0.2543 -0.3781 16 Li :fzzz 0.0252 0.0000 -0.2953 -0.3089 -0.3055 -0.0000 -0.7305 17 F :s 0.0112 -0.0000 -0.0576 0.0191 0.0953 0.0000 -0.0689 18 F :s 0.1247 -0.0000 -0.3205 0.1490 0.6358 0.0000 -0.1439 19 F :s -0.0737 0.0000 0.0154 0.1349 -0.2378 -0.0000 0.1929 20 F :s 1.1387 -0.0000 -3.3070 -3.0170 3.1913 0.0000 -11.2560 21 F :pz -0.4057 0.0000 0.3575 -0.4994 0.0274 -0.0000 -0.3211 22 F :pz -0.0202 0.0000 0.1365 -0.0273 -0.1775 -0.0000 0.4583 23 F :pz -0.9787 -0.0000 2.1094 1.6100 -0.2347 0.0000 5.9258 24 F :dxx -0.0038 0.0002 0.0051 0.0156 -0.0259 0.0110 0.0144 25 F :dyy -0.0038 -0.0002 0.0051 0.0156 -0.0259 -0.0110 0.0144 26 F :dzz -0.0089 -0.0000 -0.0085 -0.0000 -0.0156 0.0000 0.0096 27 F :dxx -0.0559 0.0157 0.0340 0.1405 -0.2009 0.0211 0.1927 28 F :dyy -0.0559 -0.0157 0.0340 0.1405 -0.2009 -0.0211 0.1927 29 F :dzz -0.0378 -0.0000 -0.0770 0.0328 -0.1142 -0.0000 -0.0803 30 F :fxxz -0.0020 -0.0010 -0.0026 -0.0045 0.0012 -0.0032 -0.0130 31 F :fyyz -0.0020 0.0010 -0.0026 -0.0045 0.0012 0.0032 -0.0130 32 F :fzzz -0.0076 0.0000 0.0178 0.0051 -0.0158 -0.0000 0.0281 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -1.1204 -0.1212 -0.4791 -2.2319 3.1547 -2.1333 -0.0000 2 Li :px 0.5837 0.3687 2.2023 0.9925 -3.7409 2.0758 0.0000 3 Li :px 0.4299 -1.1111 -0.9907 0.9282 -0.5162 0.5324 0.0000 4 Li :dxz -0.1081 0.0384 -0.0955 -0.4226 -0.2237 -1.4703 -0.0000 5 Li :dxz 0.0285 -0.0958 0.2245 1.1670 0.2617 0.7772 -0.0000 6 Li :fxxx 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 0.2041 7 Li :fxyy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 -0.6123 8 Li :fxzz -0.0040 -0.0188 -0.0696 0.0376 0.1635 -0.6209 -0.0000 9 F :px -1.0597 0.0827 -0.1799 -0.0210 -0.3755 0.1020 0.0000 10 F :px -0.0289 -0.0107 -0.0560 0.0729 0.0766 0.1499 -0.0000 11 F :px 0.3600 -0.0249 0.1070 0.3570 0.0596 0.8432 0.0000 12 F :dxz 0.0263 -0.0023 0.0037 0.0071 0.0047 -0.0212 -0.0000 13 F :dxz 0.0472 -0.0019 0.0069 -0.0144 -0.0138 -0.1273 0.0000 14 F :fxxx 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 0.0006 15 F :fxyy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 -0.0018 16 F :fxzz -0.0162 0.0025 0.0027 -0.0008 -0.0166 0.0106 0.0000 Orbital 8 9 10 11 1 Li :px -0.9466 9.6008 21.7600 30.4019 2 Li :px 0.2949 -3.9757 -12.4025 -15.9498 3 Li :px 0.4218 -3.9749 -8.0773 -11.6641 4 Li :dxz 0.8371 1.1259 3.2141 2.9944 5 Li :dxz -0.4786 -0.4890 -0.5651 -0.5454 6 Li :fxxx 0.1903 -0.4528 -0.1148 -0.4675 7 Li :fxyy 0.1903 -0.4528 -0.1148 -0.4675 8 Li :fxzz -0.4407 -0.2320 0.6368 0.0084 9 F :px -0.0392 -0.4020 0.1227 0.6787 10 F :px 0.0524 -0.8569 0.5399 -0.9249 11 F :px -0.0094 -0.3314 -6.2649 -6.3509 12 F :dxz -0.0015 -0.0127 -0.0459 0.0090 13 F :dxz 0.0350 0.0194 -0.1598 1.5928 14 F :fxxx -0.0021 0.0530 -0.0308 0.0649 15 F :fxyy -0.0021 0.0530 -0.0308 0.0649 16 F :fxzz -0.0071 0.0361 -0.0575 -0.0146 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -1.1204 -0.1212 -0.4791 -2.2319 3.1547 -2.1333 -0.0000 2 Li :py 0.5837 0.3687 2.2023 0.9925 -3.7409 2.0758 0.0000 3 Li :py 0.4299 -1.1111 -0.9907 0.9282 -0.5162 0.5324 0.0000 4 Li :dyz -0.1081 0.0384 -0.0955 -0.4226 -0.2237 -1.4703 -0.0000 5 Li :dyz 0.0285 -0.0958 0.2245 1.1670 0.2617 0.7772 -0.0000 6 Li :fxxy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 -0.6123 7 Li :fyyy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 0.2041 8 Li :fyzz -0.0040 -0.0188 -0.0696 0.0376 0.1635 -0.6209 -0.0000 9 F :py -1.0597 0.0827 -0.1799 -0.0210 -0.3755 0.1020 0.0000 10 F :py -0.0289 -0.0107 -0.0560 0.0729 0.0766 0.1499 -0.0000 11 F :py 0.3600 -0.0249 0.1070 0.3570 0.0596 0.8432 0.0000 12 F :dyz 0.0263 -0.0023 0.0037 0.0071 0.0047 -0.0212 -0.0000 13 F :dyz 0.0472 -0.0019 0.0069 -0.0144 -0.0138 -0.1273 0.0000 14 F :fxxy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 -0.0018 15 F :fyyy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 0.0006 16 F :fyzz -0.0162 0.0025 0.0027 -0.0008 -0.0166 0.0106 0.0000 Orbital 8 9 10 11 1 Li :py -0.9466 9.6008 21.7600 30.4019 2 Li :py 0.2949 -3.9757 -12.4025 -15.9498 3 Li :py 0.4218 -3.9749 -8.0773 -11.6641 4 Li :dyz 0.8371 1.1259 3.2141 2.9944 5 Li :dyz -0.4786 -0.4890 -0.5651 -0.5454 6 Li :fxxy 0.1903 -0.4528 -0.1148 -0.4675 7 Li :fyyy 0.1903 -0.4528 -0.1148 -0.4675 8 Li :fyzz -0.4407 -0.2320 0.6368 0.0084 9 F :py -0.0392 -0.4020 0.1227 0.6787 10 F :py 0.0524 -0.8569 0.5399 -0.9249 11 F :py -0.0094 -0.3314 -6.2649 -6.3509 12 F :dyz -0.0015 -0.0127 -0.0459 0.0090 13 F :dyz 0.0350 0.0194 -0.1598 1.5928 14 F :fxxy -0.0021 0.0530 -0.0308 0.0649 15 F :fyyy -0.0021 0.0530 -0.0308 0.0649 16 F :fyzz -0.0071 0.0361 -0.0575 -0.0146 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2045 -1.2294 -0.7330 -0.6655 -0.0406 -0.2465 2 Li :dxy 1.1359 0.8365 0.4225 0.3208 0.0310 0.1151 3 Li :fxyz 0.0577 -0.5086 0.8601 -0.2783 0.0516 -0.1071 4 F :dxy 0.0004 -0.0220 0.0035 0.0172 0.0666 -1.1784 5 F :dxy 0.0315 -0.0422 -0.0353 1.1076 -0.0691 0.7093 6 F :fxyz -0.0020 0.0065 0.0055 -0.0319 -0.9992 -0.0600 Total CPU time used in SIRIUS : 0.73 seconds Total wall time used in SIRIUS : 0.11 seconds Date and time (Linux) : Wed Oct 9 16:46:54 2019 Host name : nazare076.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 : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -104.9022474617311502 Iter. 1: Coupled cluster CC2 energy : -104.9021791961720993 Iter. 2: Coupled cluster CC2 energy : -104.9061979130006677 Iter. 3: Coupled cluster CC2 energy : -104.9076279491941932 Iter. 4: Coupled cluster CC2 energy : -104.9076599009116677 Iter. 5: Coupled cluster CC2 energy : -104.9077034883359545 Iter. 6: Coupled cluster CC2 energy : -104.9077631602820588 Iter. 7: Coupled cluster CC2 energy : -104.9077598777418387 Iter. 8: Coupled cluster CC2 energy : -104.9077590371202149 Iter. 9: Coupled cluster CC2 energy : -104.9077592104546994 Iter. 10: Coupled cluster CC2 energy : -104.9077592877721656 Iter. 11: Coupled cluster CC2 energy : -104.9077592994704418 Iter. 12: Coupled cluster CC2 energy : -104.9077593200540974 Iter. 13: Coupled cluster CC2 energy : -104.9077593316169157 Iter. 14: Coupled cluster CC2 energy : -104.9077593329026001 CC2 energy converged to within 0.10D-07 is -104.907759332903 Final 2-norm of the CC vector function: 4.08161832D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6061502700 Total MP2 energy: -104.9022474617 Total CC2 energy: -104.9077593329 +--------------------------------------------+ ! 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: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1416190231 3.8536496480 2 0.1786027800 4.8600288684 3 0.2090496926 5.6885315053 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.766140309838036 @@ 1 2 -104.729156552870819 @@ 1 3 -104.698709640267623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7069 % Double Excitation Contribution : 5.2931 % ||T1||/||T2|| : 4.2300 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 | 85 | | 0.921666 | | 1 1 | 3 4 | 87 | | -0.305590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.115359 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.092418 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.080845 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.056268 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.092949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.194635 Printed all double excitations greater than 0.046013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5318 % Double Excitation Contribution : 3.4682 % ||T1||/||T2|| : 5.2757 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 | 85 | | 0.207718 | | 1 1 | 2 4 | 86 | | -0.512912 | | 1 1 | 3 4 | 87 | | 0.282331 | | 1 1 | 4 4 | 88 | | -0.684352 | | 1 1 | 7 4 | 91 | | -0.305695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.050180 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.040245 | | 1 1 1 1 | 7 4 4 4 | 91 88 | 4183 | 0.039715 | | 1 1 1 1 | 7 6 4 4 | 91 90 | 4185 | -0.043274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196501 Printed all double excitations greater than 0.037246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1352 % Double Excitation Contribution : 3.8648 % ||T1||/||T2|| : 4.9874 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 | 86 | | 0.830074 | | 1 1 | 4 4 | 88 | | -0.465560 | | 1 1 | 7 4 | 91 | | -0.219929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.066215 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.106165 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.043379 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.096197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196097 Printed all double excitations greater than 0.039318 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0970209216 2.6400735730 2 0.1253754701 3.4116400878 3 0.2053257836 5.5871987866 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.810738411340424 @@ 1 2 -104.782383862787299 @@ 1 3 -104.702433549270296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6336 % Double Excitation Contribution (+/-): 0.0823 % / 0.2840 % ||T1||/||T2|| : 16.4911 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 | 85 | | 0.524915 | | 1 1 | 2 4 | 86 | | -0.472946 | | 1 1 | 4 4 | 88 | | -0.590681 | | 1 1 | 6 4 | 90 | | 0.273353 | | 1 1 | 7 4 | 91 | | -0.250703 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.016049 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.013304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199633 Printed all double excitations greater than 0.012106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3077 % Double Excitation Contribution (+/-): 0.0709 % / 0.6215 % ||T1||/||T2|| : 11.9765 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 | 85 | | 0.758366 | | 1 1 | 3 4 | 87 | | -0.487688 | | 1 1 | 4 4 | 88 | | 0.269075 | | 1 1 | 7 4 | 91 | | 0.216407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.040913 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.037623 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.028915 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.019246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1659 % Double Excitation Contribution (+/-): 0.0524 % / 0.7818 % ||T1||/||T2|| : 10.9034 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 | 86 | | 0.791143 | | 1 1 | 4 4 | 88 | | -0.515364 | | 1 1 | 7 4 | 91 | | -0.245843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.041800 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.047334 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.040703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018266 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525300057 4.1505525884 2 0.2430076331 6.6125740692 3 0.2841691456 7.7326358011 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.755229327212930 @@ 2 2 -104.664751699840878 @@ 2 3 -104.623590187320517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3524 % Double Excitation Contribution : 5.6476 % ||T1||/||T2|| : 4.0874 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 | 46 | | 0.901577 | | 2 1 | 2 4 | 47 | | -0.359230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.049430 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.104097 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.111290 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.094705 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.083646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.194270 Printed all double excitations greater than 0.047529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8732 % Double Excitation Contribution : 5.1268 % ||T1||/||T2|| : 4.3018 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 | 46 | | 0.361702 | | 2 1 | 2 4 | 47 | | 0.894296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085180 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.076856 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.099347 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.074951 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.051964 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.073144 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.045484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1639 % Double Excitation Contribution : 4.8361 % ||T1||/||T2|| : 4.4360 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 | 48 | | 0.969886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.055090 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.057704 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.058562 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.048045 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.060068 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.082143 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.065795 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.094323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043982 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1297092044 3.5295669955 2 0.2245010572 6.1089845236 3 0.2685412616 7.3073794460 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.778050128537600 @@ 2 2 -104.683258275681212 @@ 2 3 -104.639218071290529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3523 % Double Excitation Contribution (+/-): 0.0427 % / 0.6050 % ||T1||/||T2|| : 12.3851 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 | 46 | | 0.814073 | | 2 1 | 2 4 | 47 | | -0.539424 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.032804 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.033754 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.026131 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.033026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9132 % Double Excitation Contribution (+/-): 0.0413 % / 1.0455 % ||T1||/||T2|| : 9.5400 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 | 46 | | 0.559359 | | 2 1 | 2 4 | 47 | | 0.745281 | | 2 1 | 3 4 | 48 | | -0.264424 | | 2 1 | 4 4 | 49 | | 0.220943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.034055 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.038042 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.026658 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.035425 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.038069 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.034528 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.036259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2605 % Double Excitation Contribution (+/-): 0.0496 % / 0.6899 % ||T1||/||T2|| : 11.5859 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 | 47 | | 0.318499 | | 2 1 | 3 4 | 48 | | 0.931659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.019499 | | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.034482 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.032389 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.029764 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.030683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017198 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1525300057 4.1505525884 2 0.2430076331 6.6125740692 3 0.2841691456 7.7326358011 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.755229327212930 @@ 3 2 -104.664751699840892 @@ 3 3 -104.623590187320502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3524 % Double Excitation Contribution : 5.6476 % ||T1||/||T2|| : 4.0874 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 | 46 | | 0.901577 | | 3 1 | 2 4 | 47 | | -0.359230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.049430 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.104097 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.111290 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.094705 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.083646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.194270 Printed all double excitations greater than 0.047529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8732 % Double Excitation Contribution : 5.1268 % ||T1||/||T2|| : 4.3018 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 | 46 | | 0.361702 | | 3 1 | 2 4 | 47 | | 0.894296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085180 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.076856 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.099347 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.074951 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.051964 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.073144 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.045484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1639 % Double Excitation Contribution : 4.8361 % ||T1||/||T2|| : 4.4360 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 | 48 | | 0.969886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.055090 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.057704 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.058562 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.048045 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.060068 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.082143 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.065795 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.094323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043982 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1297092044 3.5295669955 2 0.2245010572 6.1089845236 3 0.2685412616 7.3073794460 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.778050128537600 @@ 3 2 -104.683258275681226 @@ 3 3 -104.639218071290500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3523 % Double Excitation Contribution (+/-): 0.0427 % / 0.6050 % ||T1||/||T2|| : 12.3851 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 | 46 | | 0.814073 | | 3 1 | 2 4 | 47 | | -0.539424 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.032804 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.033754 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.026131 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.033026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.016096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9132 % Double Excitation Contribution (+/-): 0.0413 % / 1.0455 % ||T1||/||T2|| : 9.5400 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 | 46 | | 0.559359 | | 3 1 | 2 4 | 47 | | 0.745281 | | 3 1 | 3 4 | 48 | | -0.264424 | | 3 1 | 4 4 | 49 | | 0.220943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.034055 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.038042 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.026658 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.035425 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.038069 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.034528 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.036259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2605 % Double Excitation Contribution (+/-): 0.0496 % / 0.6899 % ||T1||/||T2|| : 11.5859 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 | 47 | | 0.318499 | | 3 1 | 3 4 | 48 | | 0.931659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.019499 | | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.034482 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.032389 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.029764 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.030683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017198 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2824376127 7.6855183950 2 0.5773714559 15.7110765186 3 0.6357634593 17.3000037580 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.625321720185823 @@ 4 2 -104.330387876993001 @@ 4 3 -104.271995873590811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5710 % Double Excitation Contribution : 5.4290 % ||T1||/||T2|| : 4.1737 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 | 19 | | 0.968435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.049145 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.053526 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.053522 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.068128 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.079316 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.088717 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.103307 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.075335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.194495 Printed all double excitations greater than 0.046600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4444 % Double Excitation Contribution : 99.5556 % ||T1||/||T2|| : 0.0668 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 | 19 | | -0.044092 | | 4 1 | 2 4 | 20 | | 0.048557 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.997386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.013332 Printed all double excitations greater than 0.199555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1150 % Double Excitation Contribution : 5.8850 % ||T1||/||T2|| : 3.9991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 20 | | -0.963398 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.072468 | | 3 2 1 1 | 4 2 4 4 | 49 47 | 4373 | 0.056508 | | 3 2 1 1 | 2 4 4 4 | 47 49 | 4559 | 0.056509 | | 3 1 2 1 | 5 24 1 2 | 29 52 | 11619 | 0.052467 | | 3 1 2 1 | 8 24 1 2 | 32 52 | 11622 | -0.069678 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.090161 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.050183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194026 Printed all double excitations greater than 0.048518 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** 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 0.2786030923 7.5811757877 2 0.5767692256 15.6946889985 3 0.6314589148 17.1828711424 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.629156240564285 @@ 4 2 -104.330990107294966 @@ 4 3 -104.276300418138817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2923 % Double Excitation Contribution (+/-): 0.0450 % / 0.6627 % ||T1||/||T2|| : 11.8452 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 | 19 | | 0.990027 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.035072 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.036909 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.033418 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.035108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0132 % Double Excitation Contribution (+/-): 0.0001 % / 99.9867 % ||T1||/||T2|| : 0.0115 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 | 40 | | 0.008086 | | 3 2 | 1 1 | 25 | | -0.008084 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.999933 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002299 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1243 % Double Excitation Contribution (+/-): 0.0471 % / 0.8287 % ||T1||/||T2|| : 10.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 20 | | 0.983766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.030875 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.030891 | | 3 1 2 1 | 5 24 1 2 | 29 52 | (-) 11619 | 0.026687 | | 3 1 2 1 | 6 24 1 2 | 30 52 | (-) 11620 | -0.022210 | | 3 1 2 1 | 8 24 1 2 | 32 52 | (-) 11622 | -0.024617 | | 3 1 2 1 | 10 24 1 2 | 34 52 | (-) 11624 | 0.019454 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.027113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018716 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -104.9077593329026001 Iter. 1: Coupled cluster CCSD energy : -104.9157368829523023 Iter. 2: Coupled cluster CCSD energy : -104.9204120717228506 Iter. 3: Coupled cluster CCSD energy : -104.9204186552444753 Iter. 4: Coupled cluster CCSD energy : -104.9202685318234956 Iter. 5: Coupled cluster CCSD energy : -104.9202509136275268 Iter. 6: Coupled cluster CCSD energy : -104.9202624466575600 Iter. 7: Coupled cluster CCSD energy : -104.9202513580730738 Iter. 8: Coupled cluster CCSD energy : -104.9202492767969659 Iter. 9: Coupled cluster CCSD energy : -104.9202495822083421 Iter. 10: Coupled cluster CCSD energy : -104.9202490280887901 Iter. 11: Coupled cluster CCSD energy : -104.9202489301529937 Iter. 12: Coupled cluster CCSD energy : -104.9202488121830470 Iter. 13: Coupled cluster CCSD energy : -104.9202488221501710 CCSD energy converged to within 0.10D-07 is -104.920248822150 Final 2-norm of the CC vector function: 6.28769148D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6061502700 Total RSTAR energy: -104.9077593329 Total CCSD energy: -104.9202488222 +--------------------------------------------+ ! 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: 20710 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 0.1376320802 3.7451594137 2 0.1779460148 4.8421573763 3 0.2019951503 5.4965676429 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.782616741958705 @@ 1 2 -104.742302807387588 @@ 1 3 -104.718253671867046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5324 % Double Excitation Contribution : 9.4676 % ||T1||/||T2|| : 3.0923 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 | 85 | | 0.903877 | | 1 1 | 3 4 | 87 | | -0.292308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.124963 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.129850 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.087692 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.133383 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.129679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.190297 Printed all double excitations greater than 0.061539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0466 % Double Excitation Contribution : 6.9534 % ||T1||/||T2|| : 3.6581 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 | 86 | | -0.544785 | | 1 1 | 3 4 | 87 | | 0.294330 | | 1 1 | 4 4 | 88 | | -0.661267 | | 1 1 | 7 4 | 91 | | -0.281521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.073837 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.082321 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | -0.059145 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | -0.082682 | | 1 1 1 1 | 7 6 4 4 | 91 90 | 4185 | -0.065187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5032 % Double Excitation Contribution : 9.4968 % ||T1||/||T2|| : 3.0871 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 | 86 | | 0.775808 | | 1 1 | 4 4 | 88 | | -0.487551 | | 1 1 | 7 4 | 91 | | -0.235664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.084555 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.139122 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.116970 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.162599 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.068416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.190266 Printed all double excitations greater than 0.061634 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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 0.0992520043 2.7007844237 2 0.1224629558 3.3323865426 3 0.2008934879 5.4665898836 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.820996817811405 @@ 1 2 -104.797785866320652 @@ 1 3 -104.719355334284671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4656 % Double Excitation Contribution (+/-): 0.0806 % / 0.4538 % ||T1||/||T2|| : 13.6424 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 | 85 | | 0.534420 | | 1 1 | 2 4 | 86 | | -0.474876 | | 1 1 | 4 4 | 88 | | -0.583668 | | 1 1 | 6 4 | 90 | | 0.269488 | | 1 1 | 7 4 | 91 | | -0.244408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.021513 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.017533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3598 % Double Excitation Contribution (+/-): 0.0618 % / 1.5783 % ||T1||/||T2|| : 7.7440 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 | 85 | | 0.744826 | | 1 1 | 2 4 | 86 | | 0.218946 | | 1 1 | 3 4 | 87 | | -0.481551 | | 1 1 | 4 4 | 88 | | 0.279301 | | 1 1 | 7 4 | 91 | | 0.216852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.059841 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.068270 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.048066 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.035185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8959 % Double Excitation Contribution (+/-): 0.0417 % / 2.0624 % ||T1||/||T2|| : 6.8210 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 | 86 | | 0.779138 | | 1 1 | 4 4 | 88 | | -0.522672 | | 1 1 | 7 4 | 91 | | -0.243969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.052977 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.094392 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.058868 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.031167 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.029314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029011 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.1460310747 3.9737076816 2 0.2376715270 6.4673712372 3 0.2765362609 7.5249344435 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.774217747401963 @@ 2 2 -104.682577295142664 @@ 2 3 -104.643712561243078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7205 % Double Excitation Contribution : 11.2795 % ||T1||/||T2|| : 2.8046 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 | 46 | | 0.869707 | | 2 1 | 2 4 | 47 | | -0.359232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.081878 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.116566 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.143441 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.168059 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.131812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.188383 Printed all double excitations greater than 0.067170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7744 % Double Excitation Contribution : 10.2256 % ||T1||/||T2|| : 2.9630 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 | 46 | | 0.365299 | | 2 1 | 2 4 | 47 | | 0.865734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.106728 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.114983 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.171162 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.116205 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.074238 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.072009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.189499 Printed all double excitations greater than 0.063955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6700 % Double Excitation Contribution : 11.3300 % ||T1||/||T2|| : 2.7975 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 | 48 | | 0.938310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.068573 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.081224 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.072420 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.135937 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.151475 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.142639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.188329 Printed all double excitations greater than 0.067320 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.1267022904 3.4477447043 2 0.2203735908 5.9966704494 3 0.2631170858 7.1597801133 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.793546531751502 @@ 2 2 -104.699875231333465 @@ 2 3 -104.657131736371809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4153 % Double Excitation Contribution (+/-): 0.0331 % / 1.5515 % ||T1||/||T2|| : 7.8807 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 | 46 | | 0.817437 | | 2 1 | 2 4 | 47 | | -0.528717 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.044668 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.052185 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.055787 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.052912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6963 % Double Excitation Contribution (+/-): 0.0259 % / 2.2778 % ||T1||/||T2|| : 6.5122 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 | 46 | | 0.529781 | | 2 1 | 2 4 | 47 | | 0.759369 | | 2 1 | 3 4 | 48 | | -0.260028 | | 2 1 | 4 4 | 49 | | 0.223778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.042772 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049281 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.038397 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.041072 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.037040 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.050437 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.068303 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.054941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9919 % Double Excitation Contribution (+/-): 0.0376 % / 1.9705 % ||T1||/||T2|| : 6.9856 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 | 47 | | 0.303624 | | 2 1 | 3 4 | 48 | | 0.930995 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.056659 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.057864 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.067694 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.054532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028342 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.1460310747 3.9737076816 2 0.2376715270 6.4673712372 3 0.2765362609 7.5249344435 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.774217747401963 @@ 3 2 -104.682577295142650 @@ 3 3 -104.643712561243078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7205 % Double Excitation Contribution : 11.2795 % ||T1||/||T2|| : 2.8046 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 | 46 | | 0.869707 | | 3 1 | 2 4 | 47 | | -0.359232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.081878 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.116566 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.143441 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.168059 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.131812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.188383 Printed all double excitations greater than 0.067170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7744 % Double Excitation Contribution : 10.2256 % ||T1||/||T2|| : 2.9630 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 | 46 | | 0.365299 | | 3 1 | 2 4 | 47 | | 0.865734 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.106728 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.114983 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.171162 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.116205 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.074238 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.072009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.189499 Printed all double excitations greater than 0.063955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6700 % Double Excitation Contribution : 11.3300 % ||T1||/||T2|| : 2.7975 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 | 48 | | 0.938310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.068573 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.081224 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.072420 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.135937 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.151475 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.142639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.188329 Printed all double excitations greater than 0.067320 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.1267022904 3.4477447043 2 0.2203735908 5.9966704494 3 0.2631170858 7.1597801133 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.793546531751502 @@ 3 2 -104.699875231333436 @@ 3 3 -104.657131736371824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4153 % Double Excitation Contribution (+/-): 0.0331 % / 1.5515 % ||T1||/||T2|| : 7.8807 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 | 46 | | 0.817437 | | 3 1 | 2 4 | 47 | | -0.528717 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.044668 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.052185 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.055787 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.052912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6963 % Double Excitation Contribution (+/-): 0.0259 % / 2.2778 % ||T1||/||T2|| : 6.5122 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 | 46 | | 0.529781 | | 3 1 | 2 4 | 47 | | 0.759369 | | 3 1 | 3 4 | 48 | | -0.260028 | | 3 1 | 4 4 | 49 | | 0.223778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.042772 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049281 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.038397 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.041072 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.037040 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.050437 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.068303 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.054941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9919 % Double Excitation Contribution (+/-): 0.0376 % / 1.9705 % ||T1||/||T2|| : 6.9856 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 | 47 | | 0.303624 | | 3 1 | 3 4 | 48 | | 0.930995 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.056659 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.057864 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.067694 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.054532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028342 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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 0.2731944553 7.4339992875 2 0.4323865003 11.7658351872 3 0.5372233170 14.6185900856 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.647054366838589 @@ 4 2 -104.487862321836928 @@ 4 3 -104.383025505142356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9944 % Double Excitation Contribution : 12.0056 % ||T1||/||T2|| : 2.7073 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 | 19 | | 0.933613 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.073133 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.073133 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.094297 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.111040 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.132303 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.160665 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.124175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.187611 Printed all double excitations greater than 0.069298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1382 % Double Excitation Contribution : 98.8618 % ||T1||/||T2|| : 0.1073 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 | 19 | | 0.071255 | | 4 1 | 2 4 | 20 | | 0.048115 | | 4 1 | 3 4 | 21 | | 0.061831 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.433763 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.410837 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.410833 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.329089 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.300342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8576 Printed all single excitations greater than 0.021337 Printed all double excitations greater than 0.198859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8363 % Double Excitation Contribution : 97.1637 % ||T1||/||T2|| : 0.1709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | -0.058094 | | 4 1 | 2 4 | 20 | | 0.137338 | | 4 1 | 3 4 | 21 | | 0.077635 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.495112 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.340689 | | 3 2 1 1 | 3 2 4 4 | 48 47 | 4372 | 0.208645 | | 3 2 1 1 | 2 3 4 4 | 47 48 | 4465 | 0.208568 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.305116 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.223089 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.354049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8630 Printed all single excitations greater than 0.033683 Printed all double excitations greater than 0.197143 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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 0.2720397735 7.4025787978 2 0.4258910104 11.5890839154 3 0.5165320231 14.0555513372 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.648209048625660 @@ 4 2 -104.494357811754753 @@ 4 3 -104.403716799056497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8622 % Double Excitation Contribution (+/-): 0.0328 % / 2.1051 % ||T1||/||T2|| : 6.7658 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 | 19 | | 0.983303 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.056058 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.066214 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.076085 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.063248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0450 % Double Excitation Contribution (+/-): 0.1132 % / 99.8417 % ||T1||/||T2|| : 0.0212 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 | 40 | | -0.011120 | | 2 3 | 2 1 | 41 | | 0.009247 | | 3 2 | 1 1 | 25 | | 0.011120 | | 3 2 | 2 1 | 26 | | -0.009247 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.463331 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.443727 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.443727 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.370052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8636 Printed all single excitations greater than 0.004243 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2155 % Double Excitation Contribution (+/-): 0.0886 % / 98.6959 % ||T1||/||T2|| : 0.1109 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 | 19 | | 0.048969 | | 4 1 | 2 4 | 20 | | -0.050427 | | 4 1 | 3 4 | 21 | | 0.081891 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.386897 | | 3 2 1 1 | 3 1 4 4 | 48 46 | (-) 4278 | -0.373291 | | 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.271260 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.386897 | | 3 2 1 1 | 1 3 4 4 | 46 48 | (-) 4464 | 0.373291 | | 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.271260 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.249554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8940 Printed all single excitations greater than 0.022050 Printed all double excitations greater than 0.198781 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -104.9202488221501710 Iter. 1: Coupled cluster CC3 energy : -104.9271614134375312 Iter. 2: Coupled cluster CC3 energy : -104.9271774551506695 Iter. 3: Coupled cluster CC3 energy : -104.9276862415431282 Iter. 4: Coupled cluster CC3 energy : -104.9276830271791709 Iter. 5: Coupled cluster CC3 energy : -104.9276608268973803 Iter. 6: Coupled cluster CC3 energy : -104.9276584654929252 Iter. 7: Coupled cluster CC3 energy : -104.9276594231129707 Iter. 8: Coupled cluster CC3 energy : -104.9276583601763377 Iter. 9: Coupled cluster CC3 energy : -104.9276585190330024 Iter. 10: Coupled cluster CC3 energy : -104.9276581074673942 Iter. 11: Coupled cluster CC3 energy : -104.9276580356951030 Iter. 12: Coupled cluster CC3 energy : -104.9276580185449603 Iter. 13: Coupled cluster CC3 energy : -104.9276580042086948 Iter. 14: Coupled cluster CC3 energy : -104.9276580010251791 CC3 energy converged to within 0.10D-07 is -104.927658001025 Final 2-norm of the CC vector function: 6.12717875D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6061502700 Total RSTAR energy: -104.9202488222 Total CC3 energy: -104.9276580010 +--------------------------------------------+ ! 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: 20710 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= 0.201995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1319842377 3.5914738014 2 0.1755296004 4.7764033978 3 0.1952880263 5.3140575149 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.795673763338357 @@ 1 2 -104.752128400586017 @@ 1 3 -104.732369974739129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2961 % Double Excitation Contribution : 12.7039 % ||T1||/||T2|| : 2.6214 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 | 85 | | 0.889381 | | 1 1 | 3 4 | 87 | | -0.280699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.139792 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.150503 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.092119 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.169489 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.148236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.186865 Printed all double excitations greater than 0.071285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8678 % Double Excitation Contribution : 9.1322 % ||T1||/||T2|| : 3.1544 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 | 86 | | -0.606133 | | 1 1 | 3 4 | 87 | | 0.292713 | | 1 1 | 4 4 | 88 | | -0.613314 | | 1 1 | 7 4 | 91 | | -0.251819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.081769 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.085538 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | -0.081545 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | -0.113628 | | 1 1 1 1 | 7 6 4 4 | 91 90 | 4185 | -0.073009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190649 Printed all double excitations greater than 0.060439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6002 % Double Excitation Contribution : 13.3998 % ||T1||/||T2|| : 2.5422 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 | 86 | | 0.671488 | | 1 1 | 4 4 | 88 | | -0.568029 | | 1 1 | 7 4 | 91 | | -0.272025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.085498 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.149060 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.143275 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.182134 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.105109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.186118 Printed all double excitations greater than 0.073211 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= 0.195288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131994 3.591732 2 0.175538 4.776634 3 0.195299 5.314361 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.732358820344118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2963 % Double Excitation Contribution : 12.7037 % ||T1||/||T2|| : 2.6214 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 | 85 | | 0.889379 | | 1 1 | 3 4 | 87 | | -0.280710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.139792 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.150502 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.092121 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.169485 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.148236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.186865 Printed all double excitations greater than 0.071285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8676 % Double Excitation Contribution : 9.1324 % ||T1||/||T2|| : 3.1544 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 | 86 | | -0.606075 | | 1 1 | 3 4 | 87 | | 0.292695 | | 1 1 | 4 4 | 88 | | -0.613362 | | 1 1 | 7 4 | 91 | | -0.251840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.081776 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.085559 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | -0.081532 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | -0.113615 | | 1 1 1 1 | 7 6 4 4 | 91 90 | 4185 | -0.073014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190649 Printed all double excitations greater than 0.060440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5997 % Double Excitation Contribution : 13.4003 % ||T1||/||T2|| : 2.5421 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 | 86 | | 0.671585 | | 1 1 | 4 4 | 88 | | -0.567939 | | 1 1 | 7 4 | 91 | | -0.271988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.085506 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.149074 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.143294 | | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.182144 | | 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.105109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.186118 Printed all double excitations greater than 0.073213 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= 0.175538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132033 3.592794 2 0.175564 4.777351 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.752093577224187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3137 % Double Excitation Contribution : 12.6863 % ||T1||/||T2|| : 2.6235 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 | 85 | | 0.889470 | | 1 1 | 3 4 | 87 | | -0.280734 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.139671 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.150402 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.092032 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.169372 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.148155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.186884 Printed all double excitations greater than 0.071236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8797 % Double Excitation Contribution : 9.1203 % ||T1||/||T2|| : 3.1567 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 | 86 | | -0.606085 | | 1 1 | 3 4 | 87 | | 0.292667 | | 1 1 | 4 4 | 88 | | -0.613417 | | 1 1 | 7 4 | 91 | | -0.251873 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.081757 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.085521 | | 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | -0.081487 | | 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | -0.113549 | | 1 1 1 1 | 7 6 4 4 | 91 90 | 4185 | -0.072967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190662 Printed all double excitations greater than 0.060400 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132109 3.594874 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.795548818193012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3510 % Double Excitation Contribution : 12.6490 % ||T1||/||T2|| : 2.6279 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 | 85 | | 0.889673 | | 1 1 | 3 4 | 87 | | -0.280755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.139460 | | 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.150240 | | 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.091836 | | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.169023 | | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.147998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.186924 Printed all double excitations greater than 0.071131 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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= 0.200893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1004996000 2.7347332293 2 0.1192150516 3.2440065718 3 0.1957534495 5.3267223255 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.827158400998201 @@ 1 2 -104.808442949460002 @@ 1 3 -104.731904551499667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3791 % Double Excitation Contribution (+/-): 0.0878 % / 0.5331 % ||T1||/||T2|| : 12.6516 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 | 85 | | 0.533149 | | 1 1 | 2 4 | 86 | | -0.480641 | | 1 1 | 4 4 | 88 | | -0.580737 | | 1 1 | 6 4 | 90 | | 0.268326 | | 1 1 | 7 4 | 91 | | -0.243615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.023790 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.019543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6333 % Double Excitation Contribution (+/-): 0.0692 % / 2.2975 % ||T1||/||T2|| : 6.4228 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 | 85 | | 0.708996 | | 1 1 | 2 4 | 86 | | 0.261436 | | 1 1 | 3 4 | 87 | | -0.472310 | | 1 1 | 4 4 | 88 | | 0.314352 | | 1 1 | 7 4 | 91 | | 0.230900 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.070853 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.084617 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.055910 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.044068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9115 % Double Excitation Contribution (+/-): 0.0448 % / 3.0438 % ||T1||/||T2|| : 5.6016 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 | 86 | | 0.768849 | | 1 1 | 4 4 | 88 | | -0.525845 | | 1 1 | 7 4 | 91 | | -0.244799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.059543 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.118796 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.068277 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.048811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035149 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= 0.195753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100501 2.734769 2 0.119218 3.244080 3 0.195757 5.326829 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.731900638990538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3791 % Double Excitation Contribution (+/-): 0.0878 % / 0.5331 % ||T1||/||T2|| : 12.6515 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 | 85 | | 0.533185 | | 1 1 | 2 4 | 86 | | -0.480629 | | 1 1 | 4 4 | 88 | | -0.580721 | | 1 1 | 6 4 | 90 | | 0.268319 | | 1 1 | 7 4 | 91 | | -0.243604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.023793 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.019543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6332 % Double Excitation Contribution (+/-): 0.0692 % / 2.2975 % ||T1||/||T2|| : 6.4228 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 | 85 | | 0.709024 | | 1 1 | 2 4 | 86 | | 0.261409 | | 1 1 | 3 4 | 87 | | -0.472311 | | 1 1 | 4 4 | 88 | | 0.314324 | | 1 1 | 7 4 | 91 | | 0.230888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.070853 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.084618 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.055911 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.044068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9115 % Double Excitation Contribution (+/-): 0.0448 % / 3.0438 % ||T1||/||T2|| : 5.6016 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 | 86 | | 0.768848 | | 1 1 | 4 4 | 88 | | -0.525846 | | 1 1 | 7 4 | 91 | | -0.244800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.059543 | | 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.118796 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.068277 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.048811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035148 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= 0.119218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100537 2.735763 2 0.119326 3.247022 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= 0.119326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100537 2.735762 2 0.119326 3.247020 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.808332203575134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3801 % Double Excitation Contribution (+/-): 0.0876 % / 0.5323 % ||T1||/||T2|| : 12.6616 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 | 85 | | 0.533724 | | 1 1 | 2 4 | 86 | | -0.480454 | | 1 1 | 4 4 | 88 | | -0.580507 | | 1 1 | 6 4 | 90 | | 0.268206 | | 1 1 | 7 4 | 91 | | -0.243409 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.023809 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.019511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6471 % Double Excitation Contribution (+/-): 0.0691 % / 2.2838 % ||T1||/||T2|| : 6.4421 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 | 85 | | 0.709735 | | 1 1 | 2 4 | 86 | | 0.260837 | | 1 1 | 3 4 | 87 | | -0.472397 | | 1 1 | 4 4 | 88 | | 0.313669 | | 1 1 | 7 4 | 91 | | 0.230595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.070677 | | 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.084318 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.055810 | | 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.043888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030679 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100542 2.735892 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.827115832360207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3801 % Double Excitation Contribution (+/-): 0.0876 % / 0.5323 % ||T1||/||T2|| : 12.6616 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 | 85 | | 0.533724 | | 1 1 | 2 4 | 86 | | -0.480454 | | 1 1 | 4 4 | 88 | | -0.580507 | | 1 1 | 6 4 | 90 | | 0.268206 | | 1 1 | 7 4 | 91 | | -0.243409 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.023809 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.019511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015747 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.276536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1390614988 3.7840558736 2 0.2314270556 6.2974505274 3 0.2690917432 7.3223588123 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.788596502189606 @@ 2 2 -104.696230945392998 @@ 2 3 -104.658566257813860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8201 % Double Excitation Contribution : 15.1799 % ||T1||/||T2|| : 2.3638 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 | 46 | | 0.849216 | | 2 1 | 2 4 | 47 | | -0.353777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097916 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.128790 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.162729 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.204157 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.150543 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.079794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.184196 Printed all double excitations greater than 0.077923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0258 % Double Excitation Contribution : 13.9742 % ||T1||/||T2|| : 2.4811 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 | 46 | | 0.359199 | | 2 1 | 2 4 | 47 | | 0.847528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119632 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135372 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207514 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134845 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.077184 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.081978 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.080875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.185500 Printed all double excitations greater than 0.074764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8477 % Double Excitation Contribution : 16.1523 % ||T1||/||T2|| : 2.2784 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 | 48 | | 0.911698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085332 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.097859 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.083764 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.081790 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.156073 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.190445 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.159610 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.095250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.183137 Printed all double excitations greater than 0.080380 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= 0.269092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139076 3.784440 2 0.231440 6.297799 3 0.269108 7.322805 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.658549869605977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8202 % Double Excitation Contribution : 15.1798 % ||T1||/||T2|| : 2.3638 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 | 46 | | 0.849220 | | 2 1 | 2 4 | 47 | | -0.353769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097914 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.128792 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.162729 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.204157 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.150544 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.079793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.184196 Printed all double excitations greater than 0.077923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0259 % Double Excitation Contribution : 13.9741 % ||T1||/||T2|| : 2.4812 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 | 46 | | 0.359191 | | 2 1 | 2 4 | 47 | | 0.847532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119634 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135372 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207513 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134844 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.077182 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.081977 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.080874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.185500 Printed all double excitations greater than 0.074764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8516 % Double Excitation Contribution : 16.1484 % ||T1||/||T2|| : 2.2787 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 | 48 | | 0.911721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085312 | | 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.097839 | | 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.083737 | | 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.081767 | | 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.156060 | | 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.190421 | | 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.159599 | | 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.095234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.183141 Printed all double excitations greater than 0.080370 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= 0.231440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139154 3.786571 2 0.231511 6.299744 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.696146675336252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8606 % Double Excitation Contribution : 15.1394 % ||T1||/||T2|| : 2.3676 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 | 46 | | 0.849440 | | 2 1 | 2 4 | 47 | | -0.353814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097761 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.128592 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.162569 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.203830 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.150393 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.079556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.184240 Printed all double excitations greater than 0.077819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0640 % Double Excitation Contribution : 13.9360 % ||T1||/||T2|| : 2.4851 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 | 46 | | 0.359246 | | 2 1 | 2 4 | 47 | | 0.847733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119447 | | 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135232 | | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207199 | | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134703 | | 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.076953 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.081880 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.080773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.185541 Printed all double excitations greater than 0.074662 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139340 3.791631 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139340 3.791622 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.788318444667738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9451 % Double Excitation Contribution : 15.0549 % ||T1||/||T2|| : 2.3754 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 | 46 | | 0.849905 | | 2 1 | 2 4 | 47 | | -0.353894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097428 | | 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.128274 | | 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.162240 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.203110 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.150077 | | 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.078968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.184331 Printed all double excitations greater than 0.077601 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.263117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1236766014 3.3654115178 2 0.2156140492 5.8671567348 3 0.2591841288 7.0527589106 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.803981399648507 @@ 2 2 -104.712043951789965 @@ 2 3 -104.668473872199357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7339 % Double Excitation Contribution (+/-): 0.0347 % / 2.2314 % ||T1||/||T2|| : 6.5673 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 | 46 | | 0.824004 | | 2 1 | 2 4 | 47 | | -0.514407 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.052109 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.062583 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.072203 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7803 % Double Excitation Contribution (+/-): 0.0271 % / 3.1926 % ||T1||/||T2|| : 5.4826 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 | 46 | | 0.491733 | | 2 1 | 2 4 | 47 | | 0.781656 | | 2 1 | 3 4 | 48 | | -0.251058 | | 2 1 | 4 4 | 49 | | 0.223939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049301 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056544 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047427 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047606 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.039964 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.058030 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.086349 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062724 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.041982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1407 % Double Excitation Contribution (+/-): 0.0399 % / 2.8194 % ||T1||/||T2|| : 5.8287 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 | 47 | | 0.290528 | | 2 1 | 3 4 | 48 | | 0.931693 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.065458 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.069822 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.087090 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.064929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033819 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= 0.259184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123678 3.365462 2 0.215616 5.867221 3 0.259186 7.052810 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.668471990882850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7339 % Double Excitation Contribution (+/-): 0.0347 % / 2.2314 % ||T1||/||T2|| : 6.5673 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 | 46 | | 0.824001 | | 2 1 | 2 4 | 47 | | -0.514411 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.052108 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.062583 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.072202 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7803 % Double Excitation Contribution (+/-): 0.0271 % / 3.1926 % ||T1||/||T2|| : 5.4826 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 | 46 | | 0.491743 | | 2 1 | 2 4 | 47 | | 0.781649 | | 2 1 | 3 4 | 48 | | -0.251062 | | 2 1 | 4 4 | 49 | | 0.223938 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049301 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056544 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047426 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047606 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.039964 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.058031 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.086350 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062724 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.041982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1407 % Double Excitation Contribution (+/-): 0.0399 % / 2.8194 % ||T1||/||T2|| : 5.8287 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 | 47 | | 0.290528 | | 2 1 | 3 4 | 48 | | 0.931693 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.065458 | | 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.069821 | | 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.087090 | | 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.064929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033819 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= 0.215616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123728 3.366811 2 0.215679 5.868922 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.711979093876678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7396 % Double Excitation Contribution (+/-): 0.0346 % / 2.2258 % ||T1||/||T2|| : 6.5757 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 | 46 | | 0.823943 | | 2 1 | 2 4 | 47 | | -0.514543 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.052009 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.062499 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.072100 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7872 % Double Excitation Contribution (+/-): 0.0270 % / 3.1857 % ||T1||/||T2|| : 5.4887 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 | 46 | | 0.492067 | | 2 1 | 2 4 | 47 | | 0.781511 | | 2 1 | 3 4 | 48 | | -0.251031 | | 2 1 | 4 4 | 49 | | 0.223897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049227 | | 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056477 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047382 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047561 | | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.039897 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.057969 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.086245 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062684 | | 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.041923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035848 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123840 3.369865 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123840 3.369863 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.803817805238353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7564 % Double Excitation Contribution (+/-): 0.0346 % / 2.2090 % ||T1||/||T2|| : 6.6008 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 | 46 | | 0.823945 | | 2 1 | 2 4 | 47 | | -0.514671 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.051812 | | 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.062313 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.071738 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.029957 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.276536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1390614988 3.7840558736 2 0.2314270556 6.2974505274 3 0.2690917432 7.3223588123 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.788596502189606 @@ 3 2 -104.696230945393026 @@ 3 3 -104.658566257813874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8201 % Double Excitation Contribution : 15.1799 % ||T1||/||T2|| : 2.3638 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 | 46 | | 0.849216 | | 3 1 | 2 4 | 47 | | -0.353777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097916 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.128790 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.162729 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.204157 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.150543 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.079794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.184196 Printed all double excitations greater than 0.077923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0258 % Double Excitation Contribution : 13.9742 % ||T1||/||T2|| : 2.4811 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 | 46 | | 0.359199 | | 3 1 | 2 4 | 47 | | 0.847528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119632 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135372 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207514 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134845 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.077184 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.081978 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.080875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.185500 Printed all double excitations greater than 0.074764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8477 % Double Excitation Contribution : 16.1523 % ||T1||/||T2|| : 2.2784 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 | 48 | | 0.911698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085332 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.097859 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.083764 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.081790 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.156073 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.190445 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.159610 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.095250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.183137 Printed all double excitations greater than 0.080380 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= 0.269092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139076 3.784440 2 0.231440 6.297799 3 0.269108 7.322805 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.658549869605977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8202 % Double Excitation Contribution : 15.1798 % ||T1||/||T2|| : 2.3638 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 | 46 | | 0.849220 | | 3 1 | 2 4 | 47 | | -0.353769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097914 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.128792 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.162729 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.204157 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.150544 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.079793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.184196 Printed all double excitations greater than 0.077923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0259 % Double Excitation Contribution : 13.9741 % ||T1||/||T2|| : 2.4812 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 | 46 | | 0.359191 | | 3 1 | 2 4 | 47 | | 0.847532 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119634 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135372 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207513 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134844 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.077182 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.081977 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.080874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.185500 Printed all double excitations greater than 0.074764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8516 % Double Excitation Contribution : 16.1484 % ||T1||/||T2|| : 2.2787 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 | 48 | | 0.911721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085312 | | 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.097839 | | 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.083737 | | 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.081767 | | 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.156060 | | 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.190421 | | 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.159599 | | 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.095234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.183141 Printed all double excitations greater than 0.080370 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= 0.231440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139154 3.786571 2 0.231511 6.299744 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.696146675336280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8606 % Double Excitation Contribution : 15.1394 % ||T1||/||T2|| : 2.3676 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 | 46 | | 0.849440 | | 3 1 | 2 4 | 47 | | -0.353814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097761 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.128592 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.162569 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.203830 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.150393 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.079556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.184240 Printed all double excitations greater than 0.077819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0640 % Double Excitation Contribution : 13.9360 % ||T1||/||T2|| : 2.4851 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 | 46 | | 0.359246 | | 3 1 | 2 4 | 47 | | 0.847733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119447 | | 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135232 | | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207199 | | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134703 | | 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.076953 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.081880 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.080773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.185541 Printed all double excitations greater than 0.074662 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139340 3.791631 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139340 3.791622 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.788318444667738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9451 % Double Excitation Contribution : 15.0549 % ||T1||/||T2|| : 2.3754 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 | 46 | | 0.849905 | | 3 1 | 2 4 | 47 | | -0.353894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097428 | | 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.128274 | | 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.162240 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.203110 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.150077 | | 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.078968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.184331 Printed all double excitations greater than 0.077601 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.263117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1236766014 3.3654115178 2 0.2156140492 5.8671567348 3 0.2591841288 7.0527589106 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.803981399648507 @@ 3 2 -104.712043951789980 @@ 3 3 -104.668473872199357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7339 % Double Excitation Contribution (+/-): 0.0347 % / 2.2314 % ||T1||/||T2|| : 6.5673 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 | 46 | | 0.824004 | | 3 1 | 2 4 | 47 | | -0.514407 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.052109 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.062583 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.072203 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7803 % Double Excitation Contribution (+/-): 0.0271 % / 3.1926 % ||T1||/||T2|| : 5.4826 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 | 46 | | 0.491733 | | 3 1 | 2 4 | 47 | | 0.781656 | | 3 1 | 3 4 | 48 | | -0.251058 | | 3 1 | 4 4 | 49 | | 0.223939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049301 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056544 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047427 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047606 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.039964 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.058030 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.086349 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062724 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.041982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1407 % Double Excitation Contribution (+/-): 0.0399 % / 2.8194 % ||T1||/||T2|| : 5.8287 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 | 47 | | 0.290528 | | 3 1 | 3 4 | 48 | | 0.931693 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.065458 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.069822 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.087090 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.064929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033819 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= 0.259184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123678 3.365462 2 0.215616 5.867221 3 0.259186 7.052810 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.668471990882850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7339 % Double Excitation Contribution (+/-): 0.0347 % / 2.2314 % ||T1||/||T2|| : 6.5673 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 | 46 | | 0.824001 | | 3 1 | 2 4 | 47 | | -0.514411 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.052108 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.062583 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.072202 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7803 % Double Excitation Contribution (+/-): 0.0271 % / 3.1926 % ||T1||/||T2|| : 5.4826 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 | 46 | | 0.491743 | | 3 1 | 2 4 | 47 | | 0.781649 | | 3 1 | 3 4 | 48 | | -0.251062 | | 3 1 | 4 4 | 49 | | 0.223938 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049301 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056544 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047426 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047606 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.039964 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.058031 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.086350 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062724 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.041982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1407 % Double Excitation Contribution (+/-): 0.0399 % / 2.8194 % ||T1||/||T2|| : 5.8287 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 | 47 | | 0.290528 | | 3 1 | 3 4 | 48 | | 0.931693 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.065458 | | 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.069821 | | 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.087090 | | 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.064929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033819 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= 0.215616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123728 3.366811 2 0.215679 5.868922 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.711979093876707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7396 % Double Excitation Contribution (+/-): 0.0346 % / 2.2258 % ||T1||/||T2|| : 6.5757 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 | 46 | | 0.823943 | | 3 1 | 2 4 | 47 | | -0.514543 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.052009 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.062499 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.072100 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197727 Printed all double excitations greater than 0.030069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7872 % Double Excitation Contribution (+/-): 0.0270 % / 3.1857 % ||T1||/||T2|| : 5.4887 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 | 46 | | 0.492067 | | 3 1 | 2 4 | 47 | | 0.781511 | | 3 1 | 3 4 | 48 | | -0.251031 | | 3 1 | 4 4 | 49 | | 0.223897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049227 | | 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056477 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047382 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047561 | | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.039897 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.057969 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.086245 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062684 | | 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.041923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035848 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123840 3.369865 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123840 3.369863 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.803817805238353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7564 % Double Excitation Contribution (+/-): 0.0346 % / 2.2090 % ||T1||/||T2|| : 6.6008 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 | 46 | | 0.823945 | | 3 1 | 2 4 | 47 | | -0.514671 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.051812 | | 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.062313 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.071738 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.029957 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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= 0.537223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2666261147 7.2552656478 2 0.3958761439 10.7723378517 3 0.4954694333 13.4824091145 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.661031886315300 @@ 4 2 -104.531781857106125 @@ 4 3 -104.432188567700081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3763 % Double Excitation Contribution : 15.6237 % ||T1||/||T2|| : 2.3239 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 | 19 | | 0.914160 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.082527 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.082527 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.103552 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.123858 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.151090 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.192604 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.141941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.183713 Printed all double excitations greater than 0.079054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5008 % Double Excitation Contribution : 99.4992 % ||T1||/||T2|| : 0.0709 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 | 19 | | 0.018768 | | 4 1 | 2 4 | 20 | | 0.044744 | | 4 1 | 3 4 | 21 | | 0.050360 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.429659 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.410016 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.410016 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.336085 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.324512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8625 Printed all single excitations greater than 0.014153 Printed all double excitations greater than 0.199499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1793 % Double Excitation Contribution : 95.8207 % ||T1||/||T2|| : 0.2088 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 | 19 | | -0.179353 | | 4 1 | 2 4 | 20 | | 0.091075 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.450740 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.219975 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.402245 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.215493 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.276472 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.409885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8630 Printed all single excitations greater than 0.040887 Printed all double excitations greater than 0.195776 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= 0.495469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266715 7.257675 2 0.396316 10.784296 3 0.495949 13.495459 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= 0.495949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266714 7.257649 2 0.396311 10.784161 3 0.495944 13.495311 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.431714415018121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4159 % Double Excitation Contribution : 15.5841 % ||T1||/||T2|| : 2.3274 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 | 19 | | 0.914377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.082361 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.082361 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.103405 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.123702 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.150946 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.192340 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.141815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.183756 Printed all double excitations greater than 0.078953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5047 % Double Excitation Contribution : 99.4953 % ||T1||/||T2|| : 0.0712 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 | 19 | | 0.019110 | | 4 1 | 2 4 | 20 | | 0.044874 | | 4 1 | 3 4 | 21 | | 0.050496 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.429314 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.409894 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.409893 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.336115 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.324555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8623 Printed all single excitations greater than 0.014208 Printed all double excitations greater than 0.199495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1667 % Double Excitation Contribution : 95.8333 % ||T1||/||T2|| : 0.2085 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 | 19 | | -0.178827 | | 4 1 | 2 4 | 20 | | 0.091384 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.450674 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.220008 | | 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.402167 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.214848 | | 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.276154 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.410049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8626 Printed all single excitations greater than 0.040825 Printed all double excitations greater than 0.195789 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= 0.396311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266917 7.263176 2 0.397310 10.811359 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= 0.397310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266915 7.263127 2 0.397300 10.811096 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.530357537637641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5076 % Double Excitation Contribution : 15.4924 % ||T1||/||T2|| : 2.3355 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 | 19 | | 0.914878 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.081995 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.081995 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.103058 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.123308 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.150626 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.191741 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.141511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.183856 Printed all double excitations greater than 0.078721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5135 % Double Excitation Contribution : 99.4865 % ||T1||/||T2|| : 0.0718 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 | 19 | | 0.019940 | | 4 1 | 2 4 | 20 | | 0.045105 | | 4 1 | 3 4 | 21 | | 0.050831 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.428645 | | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.409613 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.409613 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.336146 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.324569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8618 Printed all single excitations greater than 0.014332 Printed all double excitations greater than 0.199486 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267165 7.269917 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267164 7.269905 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 -104.660493892272768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6179 % Double Excitation Contribution : 15.3821 % ||T1||/||T2|| : 2.3454 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 | 19 | | 0.915480 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.081542 | | 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.081542 | | 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.102648 | | 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.122876 | | 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.150244 | | 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.190997 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.141139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.183976 Printed all double excitations greater than 0.078440 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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= 0.516532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2672158926 7.2713143213 2 0.3928404877 10.6897334443 3 0.4731798949 12.8758799210 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.660442108399081 @@ 4 2 -104.534817513314792 @@ 4 3 -104.454478106109747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9138 % Double Excitation Contribution (+/-): 0.0344 % / 3.0518 % ||T1||/||T2|| : 5.6037 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 | 19 | | 0.978793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.039725 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.065012 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.078963 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.097075 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.074706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0275 % Double Excitation Contribution (+/-): 0.1119 % / 99.8606 % ||T1||/||T2|| : 0.0166 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 | 40 | | -0.008561 | | 2 3 | 2 1 | 41 | | 0.007387 | | 3 2 | 1 1 | 25 | | 0.008561 | | 3 2 | 2 1 | 26 | | -0.007387 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.472929 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.451299 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.451299 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.376324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8791 Printed all single excitations greater than 0.003319 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.8674 % Double Excitation Contribution (+/-): 0.2110 % / 72.9216 % ||T1||/||T2|| : 0.6061 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 | 19 | | 0.481856 | | 4 1 | 2 4 | 20 | | -0.188567 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.410892 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.223690 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.217516 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.554738 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.206720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.103668 Printed all double excitations greater than 0.171035 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= 0.473180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267284 7.273164 2 0.393281 10.701722 3 0.473655 12.888819 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= 0.473655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267283 7.273150 2 0.393276 10.701593 3 0.473650 12.888682 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.454007648240946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9232 % Double Excitation Contribution (+/-): 0.0344 % / 3.0424 % ||T1||/||T2|| : 5.6126 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 | 19 | | 0.978838 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.039594 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.064923 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.078851 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.096886 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.074606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0279 % Double Excitation Contribution (+/-): 0.1121 % / 99.8600 % ||T1||/||T2|| : 0.0167 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 | 40 | | -0.008618 | | 2 3 | 2 1 | 41 | | 0.007425 | | 3 2 | 1 1 | 25 | | 0.008618 | | 3 2 | 2 1 | 26 | | -0.007425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.472614 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.451178 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.451178 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.376258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8788 Printed all single excitations greater than 0.003339 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7583 % Double Excitation Contribution (+/-): 0.2106 % / 73.0312 % ||T1||/||T2|| : 0.6044 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 | 19 | | 0.480554 | | 4 1 | 2 4 | 20 | | -0.188994 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.410968 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.224243 | | 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.217427 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.555226 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.207173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.103457 Printed all double excitations greater than 0.171163 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= 0.393276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267409 7.276582 2 0.394058 10.722853 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= 0.394058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267409 7.276570 2 0.394050 10.722653 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.533607750728393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9431 % Double Excitation Contribution (+/-): 0.0344 % / 3.0225 % ||T1||/||T2|| : 5.6314 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 | 19 | | 0.978939 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.039355 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.064647 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.078633 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.096526 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.074424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0284 % Double Excitation Contribution (+/-): 0.1125 % / 99.8591 % ||T1||/||T2|| : 0.0169 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 | 40 | | -0.008706 | | 2 3 | 2 1 | 41 | | 0.007489 | | 3 2 | 1 1 | 25 | | 0.008706 | | 3 2 | 2 1 | 26 | | -0.007489 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.471950 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.450916 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.450916 | | 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.376313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8782 Printed all single excitations greater than 0.003370 Printed all double excitations greater than 0.199972 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267602 7.281831 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267602 7.281828 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.660055728745633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9722 % Double Excitation Contribution (+/-): 0.0343 % / 2.9935 % ||T1||/||T2|| : 5.6593 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 | 19 | | 0.979080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.038945 | | 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.064343 | | 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.078316 | | 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.095938 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.074137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034801 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.6061502700 Total MP2 energy: -104.9022474617 Total CC2 energy: -104.9077593329 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1416190 | 3.85365 | 31081.783 | 94.71 | | ^1A1 | 2 | 0.1786028 | 4.86003 | 39198.779 | 96.53 | | ^1A1 | 3 | 0.2090497 | 5.68853 | 45881.104 | 96.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0970209 | 2.64007 | 21293.631 | 99.63 | | ^3A1 | 2 | 0.1253755 | 3.41164 | 27516.735 | 99.31 | | ^3A1 | 3 | 0.2053258 | 5.58720 | 45063.800 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1525300 | 4.15055 | 33476.466 | 94.35 | | ^1B1 | 2 | 0.2430076 | 6.61257 | 53334.010 | 94.87 | | ^1B1 | 3 | 0.2841691 | 7.73264 | 62367.918 | 95.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1297092 | 3.52957 | 28467.880 | 99.35 | | ^3B1 | 2 | 0.2245011 | 6.10898 | 49272.286 | 98.91 | | ^3B1 | 3 | 0.2685413 | 7.30738 | 58937.994 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1525300 | 4.15055 | 33476.466 | 94.35 | | ^1B2 | 2 | 0.2430076 | 6.61257 | 53334.010 | 94.87 | | ^1B2 | 3 | 0.2841691 | 7.73264 | 62367.918 | 95.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1297092 | 3.52957 | 28467.880 | 99.35 | | ^3B2 | 2 | 0.2245011 | 6.10898 | 49272.286 | 98.91 | | ^3B2 | 3 | 0.2685413 | 7.30738 | 58937.994 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2824376 | 7.68552 | 61987.890 | 94.57 | | ^1A2 | 2 | 0.5773715 | 15.71108 | 126718.386 | 0.44 | | ^1A2 | 3 | 0.6357635 | 17.30000 | 139533.950 | 94.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2786031 | 7.58118 | 61146.310 | 99.29 | | ^3A2 | 2 | 0.5767692 | 15.69469 | 126586.212 | 0.01 | | ^3A2 | 3 | 0.6314589 | 17.18287 | 138589.211 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.7661403098 2 ^1A1 -104.7291565529 3 ^1A1 -104.6987096403 1 ^3A1 -104.8107384113 2 ^3A1 -104.7823838628 3 ^3A1 -104.7024335493 1 ^1B1 -104.7552293272 2 ^1B1 -104.6647516998 3 ^1B1 -104.6235901873 1 ^3B1 -104.7780501285 2 ^3B1 -104.6832582757 3 ^3B1 -104.6392180713 1 ^1B2 -104.7552293272 2 ^1B2 -104.6647516998 3 ^1B2 -104.6235901873 1 ^3B2 -104.7780501285 2 ^3B2 -104.6832582757 3 ^3B2 -104.6392180713 1 ^1A2 -104.6253217202 2 ^1A2 -104.3303878770 3 ^1A2 -104.2719958736 1 ^3A2 -104.6291562406 2 ^3A2 -104.3309901073 3 ^3A2 -104.2763004181 Total SCF energy: -104.6061502700 Total RSTAR energy: -104.9077593329 Total CCSD energy: -104.9202488222 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1376321 | 3.74516 | 30206.750 | 90.53 | | ^1A1 | 2 | 0.1779460 | 4.84216 | 39054.636 | 93.05 | | ^1A1 | 3 | 0.2019952 | 5.49657 | 44332.811 | 90.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0992520 | 2.70078 | 21783.297 | 99.47 | | ^3A1 | 2 | 0.1224630 | 3.33239 | 26877.512 | 98.36 | | ^3A1 | 3 | 0.2008935 | 5.46659 | 44091.024 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1460311 | 3.97371 | 32050.116 | 88.72 | | ^1B1 | 2 | 0.2376715 | 6.46737 | 52162.870 | 89.77 | | ^1B1 | 3 | 0.2765363 | 7.52493 | 60692.693 | 88.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1267023 | 3.44774 | 27807.938 | 98.42 | | ^3B1 | 2 | 0.2203736 | 5.99667 | 48366.412 | 97.70 | | ^3B1 | 3 | 0.2631171 | 7.15978 | 57747.525 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1460311 | 3.97371 | 32050.116 | 88.72 | | ^1B2 | 2 | 0.2376715 | 6.46737 | 52162.870 | 89.77 | | ^1B2 | 3 | 0.2765363 | 7.52493 | 60692.693 | 88.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1267023 | 3.44774 | 27807.938 | 98.42 | | ^3B2 | 2 | 0.2203736 | 5.99667 | 48366.412 | 97.70 | | ^3B2 | 3 | 0.2631171 | 7.15978 | 57747.525 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2731945 | 7.43400 | 59959.252 | 87.99 | | ^1A2 | 2 | 0.4323865 | 11.76584 | 94897.867 | 1.14 | | ^1A2 | 3 | 0.5372233 | 14.61859 | 117906.888 | 2.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2720398 | 7.40258 | 59705.828 | 97.86 | | ^3A2 | 2 | 0.4258910 | 11.58908 | 93472.272 | 0.05 | | ^3A2 | 3 | 0.5165320 | 14.05555 | 113365.674 | 1.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.7826167420 2 ^1A1 -104.7423028074 3 ^1A1 -104.7182536719 1 ^3A1 -104.8209968178 2 ^3A1 -104.7977858663 3 ^3A1 -104.7193553343 1 ^1B1 -104.7742177474 2 ^1B1 -104.6825772951 3 ^1B1 -104.6437125612 1 ^3B1 -104.7935465318 2 ^3B1 -104.6998752313 3 ^3B1 -104.6571317364 1 ^1B2 -104.7742177474 2 ^1B2 -104.6825772951 3 ^1B2 -104.6437125612 1 ^3B2 -104.7935465318 2 ^3B2 -104.6998752313 3 ^3B2 -104.6571317364 1 ^1A2 -104.6470543668 2 ^1A2 -104.4878623218 3 ^1A2 -104.3830255051 1 ^3A2 -104.6482090486 2 ^3A2 -104.4943578118 3 ^3A2 -104.4037167991 Total SCF energy: -104.6061502700 Total RSTAR energy: -104.9202488222 Total CC3 energy: -104.9276580010 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1321092 | 3.59487 | 28994.614 | 87.35 | | ^1A1 | 2 | 0.1755644 | 4.77735 | 38531.937 | 90.88 | | ^1A1 | 3 | 0.1952992 | 5.31436 | 42863.215 | 86.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1005422 | 2.73589 | 22066.455 | 99.38 | | ^3A1 | 2 | 0.1193258 | 3.24702 | 26188.985 | 97.65 | | ^3A1 | 3 | 0.1957574 | 5.32683 | 42963.774 | 96.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1393396 | 3.79162 | 30581.497 | 84.95 | | ^1B1 | 2 | 0.2315113 | 6.29974 | 50810.862 | 86.06 | | ^1B1 | 3 | 0.2691081 | 7.32280 | 59062.407 | 83.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1238402 | 3.36986 | 27179.781 | 97.76 | | ^3B1 | 2 | 0.2156789 | 5.86892 | 47336.048 | 96.79 | | ^3B1 | 3 | 0.2591860 | 7.05281 | 56884.754 | 97.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1393396 | 3.79162 | 30581.497 | 84.95 | | ^1B2 | 2 | 0.2315113 | 6.29974 | 50810.862 | 86.06 | | ^1B2 | 3 | 0.2691081 | 7.32280 | 59062.407 | 83.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1238402 | 3.36986 | 27179.781 | 97.76 | | ^3B2 | 2 | 0.2156789 | 5.86892 | 47336.048 | 96.79 | | ^3B2 | 3 | 0.2591860 | 7.05281 | 56884.754 | 97.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2671641 | 7.26991 | 58635.744 | 84.62 | | ^1A2 | 2 | 0.3973005 | 10.81110 | 87197.372 | 0.51 | | ^1A2 | 3 | 0.4959436 | 13.49531 | 108847.035 | 4.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2676023 | 7.28183 | 58731.910 | 96.97 | | ^3A2 | 2 | 0.3940503 | 10.72265 | 86484.033 | 0.03 | | ^3A2 | 3 | 0.4736504 | 12.88868 | 103954.236 | 26.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.7955488182 2 ^1A1 -104.7520935772 3 ^1A1 -104.7323588203 1 ^3A1 -104.8271158324 2 ^3A1 -104.8083322036 3 ^3A1 -104.7319006390 1 ^1B1 -104.7883184447 2 ^1B1 -104.6961466753 3 ^1B1 -104.6585498696 1 ^3B1 -104.8038178052 2 ^3B1 -104.7119790939 3 ^3B1 -104.6684719909 1 ^1B2 -104.7883184447 2 ^1B2 -104.6961466753 3 ^1B2 -104.6585498696 1 ^3B2 -104.8038178052 2 ^3B2 -104.7119790939 3 ^3B2 -104.6684719909 1 ^1A2 -104.6604938923 2 ^1A2 -104.5303575376 3 ^1A2 -104.4317144150 1 ^3A2 -104.6600557287 2 ^3A2 -104.5336077507 3 ^3A2 -104.4540076482 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14239.082 1432.919 Date and time (Linux) : Wed Oct 9 17:10:47 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 57 minutes 21 seconds Total wall time used in DALTON: 23 minutes 53 seconds Date and time (Linux) : Wed Oct 9 17:10:47 2019 Host name : nazare076.cluster