************************************************************************ *************** 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 15:45:09 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.06395945 Isotope 1 5 : 0.00000000 0.00000000 -1.83604055 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8360405500 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.415059 0.000000 1.000000 0.000000 IC 16.415059 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30787.52 MHz ( 1.026961 cm-1) @ Nuclear repulsion energy : 15.517241379310 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.39543230 1.00508859 3.35261466 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383656 -7.697807 -1.672418 -0.798559 -0.418828 -0.213833 Huckel EWMO eigenvalues for symmetry : 2 -0.751617 -0.288283 Huckel EWMO eigenvalues for symmetry : 3 -0.751617 -0.288283 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:45:09 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.989733451 1.52D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.991689 @ MULPOP B 0.61; F -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.091833920 5.76D-01 -1.02D-01 5 1 1 0 Virial theorem: -V/T = 2.010304 @ MULPOP B 0.31; F -0.31; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.105889944 1.87D-01 -1.41D-02 5 1 1 0 Virial theorem: -V/T = 2.001228 @ MULPOP B 0.36; F -0.36; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.108371598 5.14D-02 -2.48D-03 5 1 1 0 Virial theorem: -V/T = 2.003432 @ MULPOP B 0.35; F -0.35; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.108833389 1.96D-02 -4.62D-04 5 1 1 0 Virial theorem: -V/T = 2.003289 @ MULPOP B 0.35; F -0.35; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.108919377 3.78D-03 -8.60D-05 5 1 1 0 Virial theorem: -V/T = 2.003276 @ MULPOP B 0.35; F -0.35; ----------------------------------------------------------------------------- @ 7 -124.108921834 4.63D-04 -2.46D-06 5 1 1 0 Virial theorem: -V/T = 2.003296 @ MULPOP B 0.35; F -0.35; ----------------------------------------------------------------------------- @ 8 -124.108921873 6.65D-05 -3.82D-08 5 1 1 0 Virial theorem: -V/T = 2.003293 @ MULPOP B 0.35; F -0.35; ----------------------------------------------------------------------------- @ 9 -124.108921873 7.52D-06 -5.01D-10 5 1 1 0 Virial theorem: -V/T = 2.003294 @ MULPOP B 0.35; F -0.35; ----------------------------------------------------------------------------- @ 10 -124.108921873 7.25D-07 -3.07D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.108921873133 7.25D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.30790953 -7.77012387 -1.57391115 -0.74096019 -0.43960726 0.16518346 0.19695466 0.41200256 0.53100782 0.65504652 0.78242520 1.01030273 1.14457000 1.64976935 1.80982592 1.95863211 2.00143628 2.43215783 2.53982118 2.67853549 3.11688382 3.65710984 4.15895423 5.10469372 5.82159813 2 B1 -0.65089440 0.05399732 0.29218845 0.61974334 1.01533555 1.15348633 1.82029108 1.88643535 2.10639396 2.41994956 3.02674603 4.09737297 7.39100622 7.52439917 9.09328038 9.21386004 3 B2 -0.65089440 0.05399732 0.29218845 0.61974334 1.01533555 1.15348633 1.82029108 1.88643535 2.10639396 2.41994956 3.02674603 4.09737297 7.39100622 7.52439917 9.09328038 9.21386004 4 A2 0.53100782 1.80982592 2.00143628 2.43215783 7.41640531 8.89692016 E(LUMO) : 0.05399732 au (symmetry 3) - E(HOMO) : -0.43960726 au (symmetry 1) ------------------------------------------ gap : 0.49360458 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.387 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.108921873133 @ Nuclear repulsion: 15.517241379310 @ Electronic energy: -139.626163252443 @ Final gradient norm: 0.000000725468 Date and time (Linux) : Wed Oct 9 15:45:09 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0002 0.9981 -0.0108 0.0137 -0.0060 -0.0012 -0.0013 2 B :s 0.0007 -0.0080 0.1032 -0.4661 -0.8397 -0.1061 0.4180 3 B :s 0.0000 0.0027 -0.0038 -0.0128 -0.0050 0.3452 1.0499 4 B :s -0.0001 -0.0015 -0.0216 0.1576 -0.0822 -1.7629 -4.4490 5 B :pz -0.0005 0.0105 0.1212 -0.2836 0.4842 -0.5832 0.0256 6 B :pz 0.0020 -0.0089 -0.0373 0.0748 -0.0342 0.6265 -0.3925 7 B :pz 0.0005 -0.0033 -0.0360 0.1162 -0.0898 -0.9903 0.5397 8 B :dxx 0.0000 0.0004 -0.0044 0.0054 -0.0064 0.0417 0.1480 9 B :dyy 0.0000 0.0004 -0.0044 0.0054 -0.0064 0.0417 0.1480 10 B :dzz 0.0000 0.0008 0.0108 -0.0228 0.0137 0.0535 0.1290 11 B :dxx -0.0000 0.0015 -0.0060 -0.0023 -0.0029 0.2492 0.7886 12 B :dyy -0.0000 0.0015 -0.0060 -0.0023 -0.0029 0.2492 0.7886 13 B :dzz 0.0005 0.0008 0.0042 -0.0129 0.0156 0.2637 0.8154 14 B :fxxz -0.0001 0.0001 -0.0007 0.0004 -0.0013 -0.0479 0.0286 15 B :fyyz -0.0001 0.0001 -0.0007 0.0004 -0.0013 -0.0479 0.0286 16 B :fzzz -0.0001 0.0001 0.0044 -0.0072 0.0012 -0.0471 0.0236 17 F :s 0.9948 0.0002 -0.0065 0.0021 0.0013 0.0096 0.0011 18 F :s -0.0179 0.0015 0.9389 0.1905 0.0667 0.2650 -0.0127 19 F :s 0.0064 -0.0005 0.0031 -0.0020 -0.0013 -0.0965 0.0050 20 F :s -0.0012 0.0023 -0.0168 0.0905 0.0251 0.8408 -0.1125 21 F :pz -0.0016 -0.0010 -0.0476 0.7959 -0.3321 -0.1389 0.1468 22 F :pz 0.0004 0.0003 -0.0138 -0.0012 0.0029 -0.0400 -0.0700 23 F :pz 0.0014 -0.0008 0.0099 -0.0142 -0.0263 -0.0393 0.0954 26 F :dzz 0.0014 -0.0000 0.0017 -0.0029 0.0004 -0.0101 -0.0003 27 F :dxx 0.0028 -0.0002 0.0022 0.0001 -0.0021 -0.0777 -0.0009 28 F :dyy 0.0028 -0.0002 0.0022 0.0001 -0.0021 -0.0777 -0.0009 29 F :dzz 0.0027 -0.0004 0.0069 -0.0143 0.0023 -0.0648 0.0169 Orbital 8 9 10 11 12 13 14 1 B :s -0.0018 -0.0000 -0.2572 -0.4231 0.1359 0.0465 -0.1034 2 B :s -0.2947 -0.0000 -1.3520 -2.5501 0.3929 0.1907 -0.4698 3 B :s -0.2517 0.0000 -0.0462 1.5319 0.2440 0.1274 -0.9989 4 B :s 1.1340 -0.0000 0.4731 -3.3547 -1.3124 0.2300 1.3863 5 B :pz -0.5867 -0.0000 -0.4941 0.0662 0.0048 3.3333 3.8534 6 B :pz -1.1557 0.0000 -1.0853 0.9304 -0.1726 -4.5213 -8.1443 7 B :pz 1.3165 -0.0000 0.1199 0.0539 -0.4947 -0.0741 -1.2215 8 B :dxx -0.0367 0.0240 -0.0152 0.2102 -0.0003 -0.0116 -0.1165 9 B :dyy -0.0367 -0.0240 -0.0152 0.2102 -0.0003 -0.0116 -0.1165 10 B :dzz -0.0203 -0.0000 -0.0006 0.2132 0.1133 0.0919 -0.1651 11 B :dxx -0.3001 -0.5118 0.3277 1.2705 0.3956 0.0369 -0.3752 12 B :dyy -0.3001 0.5118 0.3277 1.2705 0.3956 0.0369 -0.3752 13 B :dzz 0.1560 0.0000 -0.9459 1.8349 -0.2708 0.1795 -1.7653 14 B :fxxz 0.0599 -0.0067 0.0372 -0.0389 0.0261 0.3172 0.2731 15 B :fyyz 0.0599 0.0067 0.0372 -0.0389 0.0261 0.3172 0.2731 16 B :fzzz 0.1062 -0.0000 -0.0278 0.0036 0.0716 0.3771 0.3913 17 F :s 0.0144 -0.0000 -0.0656 0.0423 0.0295 0.0419 -0.2316 18 F :s 0.1569 0.0000 0.0795 0.0444 0.0116 0.4075 -1.0404 19 F :s 0.1056 -0.0000 0.0632 0.0275 -0.2580 0.6642 -0.9034 20 F :s -0.9220 0.0000 1.5890 -1.4622 1.5361 -3.6417 8.3750 21 F :pz -0.4781 -0.0000 -0.1130 -0.0262 -0.2977 0.1078 -0.0372 22 F :pz 0.0728 0.0000 0.2176 -0.0674 -1.1067 -0.2073 0.6403 23 F :pz 0.0084 -0.0000 -1.3275 0.8054 1.4102 0.5801 -2.7990 24 F :dxx 0.0092 -0.0015 0.0174 -0.0027 -0.0297 0.0537 -0.0535 25 F :dyy 0.0092 0.0015 0.0174 -0.0027 -0.0297 0.0537 -0.0535 26 F :dzz 0.0081 0.0000 0.0034 0.0005 -0.0205 0.0642 -0.0639 27 F :dxx 0.0937 -0.0080 0.0151 0.0483 -0.1813 0.4825 -0.7025 28 F :dyy 0.0937 0.0080 0.0151 0.0483 -0.1813 0.4825 -0.7025 29 F :dzz 0.0444 -0.0000 0.0551 -0.0019 -0.1888 0.5217 -0.7840 30 F :fxxz -0.0057 0.0003 -0.0145 0.0009 0.0720 0.0139 -0.0310 31 F :fyyz -0.0057 -0.0003 -0.0145 0.0009 0.0720 0.0139 -0.0310 32 F :fzzz -0.0038 -0.0000 -0.0157 0.0042 0.0747 0.0159 -0.0328 Orbital 15 8 B :dxx -0.0512 9 B :dyy 0.0512 11 B :dxx 0.0568 12 B :dyy -0.0568 14 B :fxxz -0.4372 15 B :fyyz 0.4372 27 F :dxx -0.1791 28 F :dyy 0.1791 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1485 -0.7835 -0.2466 -0.1347 0.0626 -4.6412 -0.0780 2 B :px 0.0263 0.2649 -1.7970 0.1275 -0.2626 7.0196 -0.1664 3 B :px 0.0158 -0.4642 1.4119 -0.0935 -0.3817 0.6291 0.0509 4 B :dxz -0.0183 -0.0010 -0.0136 0.0503 -0.0421 -0.0175 0.6687 5 B :dxz -0.0285 0.0118 0.0190 -1.1624 -0.5925 0.1104 -0.4526 6 B :fxxx -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705 7 B :fxyy -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705 8 B :fxzz -0.0108 -0.0173 0.1199 -0.0191 -0.0508 -0.5040 0.3851 9 F :px -0.9300 0.2640 0.0320 0.2662 -0.2278 -0.0402 -0.2925 10 F :px -0.0019 -0.0550 0.0363 0.1312 -1.3719 0.0127 0.0612 11 F :px -0.0281 0.1082 -0.0342 0.1972 1.8748 -0.1398 0.2414 13 F :dxz 0.0155 0.0068 0.0154 -0.0113 0.0348 -0.0134 -0.3689 14 F :fxxx 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072 15 F :fxyy 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072 16 F :fxzz -0.0018 0.0039 -0.0044 -0.0089 0.0944 -0.0004 -0.0035 Orbital 8 9 10 11 1 B :px 0.0000 0.1657 0.3362 -0.3751 2 B :px -0.0000 0.0012 -5.5205 0.2680 3 B :px 0.0000 -0.1722 0.6145 0.2297 4 B :dxz -0.0000 0.9636 0.0185 0.2931 5 B :dxz 0.0000 -0.7313 -0.1185 0.4287 6 B :fxxx 0.2041 0.0727 0.8701 -0.0623 7 B :fxyy -0.6123 0.0727 0.8701 -0.0623 8 B :fxzz 0.0000 -0.4635 0.7427 0.5695 9 F :px 0.0000 -0.0391 -0.0298 -0.2778 10 F :px -0.0000 0.1546 0.0091 0.4866 11 F :px 0.0000 0.4103 0.1842 -0.6632 12 F :dxz -0.0000 0.0155 -0.0032 0.0017 13 F :dxz 0.0000 0.0493 -0.0597 1.1338 14 F :fxxx 0.0008 -0.0165 -0.0006 -0.0366 15 F :fxyy -0.0025 -0.0165 -0.0006 -0.0366 16 F :fxzz 0.0000 0.0003 -0.0005 -0.0235 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1485 -0.7835 -0.2466 -0.1347 0.0626 -4.6412 -0.0780 2 B :py 0.0263 0.2649 -1.7970 0.1275 -0.2626 7.0196 -0.1664 3 B :py 0.0158 -0.4642 1.4119 -0.0935 -0.3817 0.6291 0.0509 4 B :dyz -0.0183 -0.0010 -0.0136 0.0503 -0.0421 -0.0175 0.6687 5 B :dyz -0.0285 0.0118 0.0190 -1.1624 -0.5925 0.1104 -0.4526 6 B :fxxy -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705 7 B :fyyy -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705 8 B :fyzz -0.0108 -0.0173 0.1199 -0.0191 -0.0508 -0.5040 0.3851 9 F :py -0.9300 0.2640 0.0320 0.2662 -0.2278 -0.0402 -0.2925 10 F :py -0.0019 -0.0550 0.0363 0.1312 -1.3719 0.0127 0.0612 11 F :py -0.0281 0.1082 -0.0342 0.1972 1.8748 -0.1398 0.2414 13 F :dyz 0.0155 0.0068 0.0154 -0.0113 0.0348 -0.0134 -0.3689 14 F :fxxy 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072 15 F :fyyy 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072 16 F :fyzz -0.0018 0.0039 -0.0044 -0.0089 0.0944 -0.0004 -0.0035 Orbital 8 9 10 11 1 B :py 0.0000 0.1657 0.3362 -0.3751 2 B :py 0.0000 0.0012 -5.5205 0.2680 3 B :py 0.0000 -0.1722 0.6145 0.2297 4 B :dyz -0.0000 0.9636 0.0185 0.2931 5 B :dyz 0.0000 -0.7313 -0.1185 0.4287 6 B :fxxy -0.6123 0.0727 0.8701 -0.0623 7 B :fyyy 0.2041 0.0727 0.8701 -0.0623 8 B :fyzz -0.0000 -0.4635 0.7427 0.5695 9 F :py -0.0000 -0.0391 -0.0298 -0.2778 10 F :py 0.0000 0.1546 0.0091 0.4866 11 F :py -0.0000 0.4103 0.1842 -0.6632 12 F :dyz -0.0000 0.0155 -0.0032 0.0017 13 F :dyz 0.0000 0.0493 -0.0597 1.1338 14 F :fxxy -0.0025 -0.0165 -0.0006 -0.0366 15 F :fyyy 0.0008 -0.0165 -0.0006 -0.0366 16 F :fyzz 0.0000 0.0003 -0.0005 -0.0235 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0481 -0.1024 -1.1923 0.0469 0.0164 -0.0058 2 B :dxy -1.0236 0.1136 0.6101 -0.1399 0.0173 0.0489 3 B :fxyz -0.0133 -0.8743 0.0590 -0.5079 0.0905 0.0730 4 F :dxy -0.0029 0.0055 0.0006 -0.0069 -0.0402 1.1619 5 F :dxy -0.0160 -0.3583 0.0445 0.9587 0.0038 -0.5970 6 F :fxyz 0.0006 0.0106 0.0052 0.0044 1.0027 0.0413 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:45:09 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.4674720635904066 Iter. 1: Coupled cluster CC2 energy : -124.4670191264225849 Iter. 2: Coupled cluster CC2 energy : -124.4730180288191548 Iter. 3: Coupled cluster CC2 energy : -124.4760570408388105 Iter. 4: Coupled cluster CC2 energy : -124.4762328663437643 Iter. 5: Coupled cluster CC2 energy : -124.4762499324684342 Iter. 6: Coupled cluster CC2 energy : -124.4762928150716874 Iter. 7: Coupled cluster CC2 energy : -124.4762993294082065 Iter. 8: Coupled cluster CC2 energy : -124.4762961106046220 Iter. 9: Coupled cluster CC2 energy : -124.4762959906969542 Iter. 10: Coupled cluster CC2 energy : -124.4762960320847469 Iter. 11: Coupled cluster CC2 energy : -124.4762959781748322 Iter. 12: Coupled cluster CC2 energy : -124.4762959629829311 Iter. 13: Coupled cluster CC2 energy : -124.4762959473932966 Iter. 14: Coupled cluster CC2 energy : -124.4762959407219398 CC2 energy converged to within 0.10D-07 is -124.476295940722 Final 2-norm of the CC vector function: 5.86790328D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1089218731 Total MP2 energy: -124.4674720636 Total CC2 energy: -124.4762959407 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3065031144 8.3403740078 2 0.3153207895 8.5803151535 3 0.3735415741 10.1645832921 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.169792826309930 @@ 1 2 -124.160975151185639 @@ 1 3 -124.102754366589593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4935 % Double Excitation Contribution : 7.5065 % ||T1||/||T2|| : 3.5102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.655491 | | 3 3 | 1 1 | 151 | | -0.655504 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 136 84 | 9264 | -0.058523 | | 3 1 3 1 | 1 3 1 4 | 151 84 | 11409 | 0.058524 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.093595 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.093598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0212 % Double Excitation Contribution : 8.9788 % ||T1||/||T2|| : 3.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.336937 | | 2 2 | 1 1 | 136 | | 0.596987 | | 3 3 | 1 1 | 151 | | 0.596913 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.087229 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.146447 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.087220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.190810 Printed all double excitations greater than 0.059929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2738 % Double Excitation Contribution : 4.7262 % ||T1||/||T2|| : 4.4898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.812249 | | 1 1 | 2 5 | 110 | | -0.309867 | | 2 2 | 1 1 | 136 | | -0.279315 | | 3 3 | 1 1 | 151 | | -0.279299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045436 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.043785 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.073528 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.043783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043480 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2901451375 7.8952508142 2 0.2954599148 8.0398732609 3 0.3014481673 8.2028219009 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.186150803185697 @@ 1 2 -124.180836025900376 @@ 1 3 -124.174847773380378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2462 % Double Excitation Contribution (+/-): 0.8387 % / 0.9151 % ||T1||/||T2|| : 7.4847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.593401 | | 1 1 | 3 5 | 111 | | 0.294009 | | 2 2 | 1 1 | 136 | | 0.498404 | | 3 3 | 1 1 | 151 | | 0.498398 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0751 % Double Excitation Contribution (+/-): 0.9159 % / 1.0090 % ||T1||/||T2|| : 7.1380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.557901 | | 1 1 | 3 5 | 111 | | 0.277199 | | 2 2 | 1 1 | 136 | | -0.520382 | | 3 3 | 1 1 | 151 | | -0.520383 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.055251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0923 % Double Excitation Contribution (+/-): 0.8436 % / 2.0640 % ||T1||/||T2|| : 5.7786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.670774 | | 3 3 | 1 1 | 151 | | -0.670727 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.079538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034104 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2195134641 5.9732652111 2 0.4279528797 11.6451902324 3 0.4450221950 12.1096699292 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.256782476612969 @@ 2 2 -124.048343061054808 @@ 2 3 -124.031273745754120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4126 % Double Excitation Contribution : 3.5874 % ||T1||/||T2|| : 5.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.932813 | | 2 1 | 2 5 | 62 | | 0.227841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.041653 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052765 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.045586 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.042785 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.045918 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.039646 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.044125 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.044125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5043 % Double Excitation Contribution : 7.4957 % ||T1||/||T2|| : 3.5130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.337229 | | 2 1 | 1 4 | 46 | | 0.837008 | | 2 1 | 2 4 | 47 | | 0.214254 | | 2 1 | 1 5 | 61 | | 0.197018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.066505 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.078608 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.075431 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.072843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.192358 Printed all double excitations greater than 0.054757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0646 % Double Excitation Contribution : 6.9354 % ||T1||/||T2|| : 3.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.844860 | | 1 2 | 3 1 | 78 | | 0.205816 | | 2 1 | 1 4 | 46 | | 0.224751 | | 2 1 | 2 5 | 62 | | -0.289508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | -0.061784 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.059051 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.108554 | | 1 1 2 1 | 19 8 1 5 | 94 116 | 12514 | 0.060750 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.089769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.192940 Printed all double excitations greater than 0.052670 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1126257065 3.0647013725 2 0.3895524493 10.6002613672 3 0.4272417527 11.6258394845 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.363670234184255 @@ 2 2 -124.086743491444395 @@ 2 3 -124.049054187975244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6207 % Double Excitation Contribution (+/-): 0.0901 % / 0.2892 % ||T1||/||T2|| : 16.2059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.931805 | | 2 1 | 2 5 | 62 | | 0.344689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.013016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199620 Printed all double excitations greater than 0.012318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5073 % Double Excitation Contribution (+/-): 0.7336 % / 1.7591 % ||T1||/||T2|| : 6.2544 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 | | 0.909917 | | 2 1 | 2 4 | 47 | | 0.279879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.033494 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045539 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042408 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045402 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.032210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6858 % Double Excitation Contribution (+/-): 0.6635 % / 1.6507 % ||T1||/||T2|| : 6.4971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.929705 | | 1 2 | 3 1 | 78 | | -0.263982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 3 5 | 39 116 | (-) 12459 | -0.033186 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.053849 | | 1 1 2 1 | 19 8 1 5 | 94 116 | (-) 12514 | 0.031914 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.041780 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.048130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030425 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2195134641 5.9732652111 2 0.4279528797 11.6451902324 3 0.4450221950 12.1096699292 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.256782476612969 @@ 3 2 -124.048343061054808 @@ 3 3 -124.031273745754120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4126 % Double Excitation Contribution : 3.5874 % ||T1||/||T2|| : 5.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.932813 | | 3 1 | 2 5 | 62 | | 0.227841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.041653 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.045586 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052765 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.042785 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.045918 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.044125 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.039646 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.044125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5043 % Double Excitation Contribution : 7.4957 % ||T1||/||T2|| : 3.5130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.337229 | | 3 1 | 1 4 | 46 | | 0.837008 | | 3 1 | 2 4 | 47 | | 0.214254 | | 3 1 | 1 5 | 61 | | 0.197018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.066505 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.075431 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.078608 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.072843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.192358 Printed all double excitations greater than 0.054757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0646 % Double Excitation Contribution : 6.9354 % ||T1||/||T2|| : 3.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.844860 | | 1 3 | 3 1 | 84 | | 0.205816 | | 3 1 | 1 4 | 46 | | 0.224751 | | 3 1 | 2 5 | 62 | | -0.289508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | -0.061784 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.089769 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.108554 | | 3 1 1 1 | 4 18 2 5 | 19 126 | 13519 | 0.060750 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.059051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.192940 Printed all double excitations greater than 0.052670 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1126257065 3.0647013725 2 0.3895524493 10.6002613672 3 0.4272417527 11.6258394845 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.363670234184255 @@ 3 2 -124.086743491444381 @@ 3 3 -124.049054187975244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6207 % Double Excitation Contribution (+/-): 0.0901 % / 0.2892 % ||T1||/||T2|| : 16.2059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.931805 | | 3 1 | 2 5 | 62 | | 0.344689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.013016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199620 Printed all double excitations greater than 0.012318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5073 % Double Excitation Contribution (+/-): 0.7336 % / 1.7591 % ||T1||/||T2|| : 6.2544 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 | | 0.909917 | | 3 1 | 2 4 | 47 | | 0.279879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.033494 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045402 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045539 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.032210 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6858 % Double Excitation Contribution (+/-): 0.6635 % / 1.6507 % ||T1||/||T2|| : 6.4971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.929705 | | 1 3 | 3 1 | 84 | | -0.263982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 5 | 57 125 | (-) 13449 | -0.033186 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.048130 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.053849 | | 3 1 1 1 | 4 18 2 5 | 19 126 | (-) 13519 | 0.031914 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.041780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030425 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3065039909 8.3403978587 2 0.3076879596 8.3726152851 3 0.5836493734 15.8819073444 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.169791949807120 @@ 4 2 -124.168607981135779 @@ 4 3 -123.892646567286860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8237 % Double Excitation Contribution : 9.1763 % ||T1||/||T2|| : 3.1460 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 | 46 | | 0.649647 | | 3 2 | 1 1 | 31 | | 0.649460 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.088985 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.089009 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.096510 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.096487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.190603 Printed all double excitations greater than 0.060585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4643 % Double Excitation Contribution : 8.5357 % ||T1||/||T2|| : 3.2735 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 | 46 | | -0.651731 | | 3 2 | 1 1 | 31 | | 0.652005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.085544 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.085506 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.085504 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.085546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.191274 Printed all double excitations greater than 0.058432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7868 % Double Excitation Contribution : 9.2132 % ||T1||/||T2|| : 3.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.647824 | | 3 2 | 2 1 | 32 | | 0.647505 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.093976 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.093932 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.085550 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.085588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.190564 Printed all double excitations greater than 0.060706 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3014484352 8.2028291907 2 0.3071460161 8.3578682533 3 0.5845522993 15.9064772073 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.174847505485360 @@ 4 2 -124.169149924597178 @@ 4 3 -123.891743641414450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0923 % Double Excitation Contribution (+/-): 0.8437 % / 2.0640 % ||T1||/||T2|| : 5.7786 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 | 46 | | 0.670764 | | 3 2 | 1 1 | 31 | | 0.670743 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.037830 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.037831 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.041708 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.041706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8475 % Double Excitation Contribution (+/-): 0.8703 % / 2.2823 % ||T1||/||T2|| : 5.5426 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 | 46 | | -0.671007 | | 3 2 | 1 1 | 31 | | 0.671015 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.040103 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.040103 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.047867 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.035511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5290 % Double Excitation Contribution (+/-): 1.1019 % / 2.3692 % ||T1||/||T2|| : 5.2735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.668796 | | 3 2 | 2 1 | 32 | | 0.669202 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.037463 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.047865 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.047896 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.043563 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.037439 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.043534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.196498 Printed all double excitations greater than 0.037262 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4762959407219398 Iter. 1: Coupled cluster CCSD energy : -124.4669308536283268 Iter. 2: Coupled cluster CCSD energy : -124.4755439139647706 Iter. 3: Coupled cluster CCSD energy : -124.4800658496457402 Iter. 4: Coupled cluster CCSD energy : -124.4794125279637740 Iter. 5: Coupled cluster CCSD energy : -124.4794913725981615 Iter. 6: Coupled cluster CCSD energy : -124.4794127614506465 Iter. 7: Coupled cluster CCSD energy : -124.4793942889205027 Iter. 8: Coupled cluster CCSD energy : -124.4793911257990118 Iter. 9: Coupled cluster CCSD energy : -124.4793916581346451 Iter. 10: Coupled cluster CCSD energy : -124.4793907811304621 Iter. 11: Coupled cluster CCSD energy : -124.4793909087050992 Iter. 12: Coupled cluster CCSD energy : -124.4793908115557457 Iter. 13: Coupled cluster CCSD energy : -124.4793908114561845 CCSD energy converged to within 0.10D-07 is -124.479390811456 Final 2-norm of the CC vector function: 1.03147264D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1089218731 Total RSTAR energy: -124.4762959407 Total CCSD energy: -124.4793908115 +--------------------------------------------+ ! 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: 27462 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 0.3258521717 8.8668886393 2 0.3465094109 9.4290007131 3 0.3896634426 10.6032816501 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.153538639774538 @@ 1 2 -124.132881400527737 @@ 1 3 -124.089727368823475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1673 % Double Excitation Contribution : 8.8327 % ||T1||/||T2|| : 3.2127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.649811 | | 3 3 | 1 1 | 151 | | -0.649811 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.063183 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.063183 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.078167 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.078167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8332 % Double Excitation Contribution : 6.1668 % ||T1||/||T2|| : 3.9008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.640063 | | 1 1 | 3 5 | 111 | | 0.206282 | | 2 2 | 1 1 | 136 | | 0.461195 | | 3 3 | 1 1 | 151 | | 0.461195 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.053706 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.051228 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.051228 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.064905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.193735 Printed all double excitations greater than 0.049666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0633 % Double Excitation Contribution : 10.9367 % ||T1||/||T2|| : 2.8537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.498239 | | 1 1 | 2 5 | 110 | | -0.389139 | | 2 2 | 1 1 | 136 | | -0.464349 | | 3 3 | 1 1 | 151 | | -0.464349 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.114909 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.109641 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.114909 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.109641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.188747 Printed all double excitations greater than 0.066141 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.2990829218 8.1384602944 2 0.3096832059 8.4269086999 3 0.3208148664 8.7298165893 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.180307889705986 @@ 1 2 -124.169707605528970 @@ 1 3 -124.158575945078923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0209 % Double Excitation Contribution (+/-): 0.2064 % / 0.7727 % ||T1||/||T2|| : 10.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.875800 | | 1 1 | 3 5 | 111 | | 0.439602 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.022773 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.024047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6790 % Double Excitation Contribution (+/-): 0.9348 % / 1.3862 % ||T1||/||T2|| : 6.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.667830 | | 3 3 | 1 1 | 151 | | 0.667830 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.042025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.197665 Printed all double excitations greater than 0.030470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5563 % Double Excitation Contribution (+/-): 0.6729 % / 1.7708 % ||T1||/||T2|| : 6.3184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.671385 | | 3 3 | 1 1 | 151 | | -0.671384 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.050402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031265 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2216283418 6.0308139604 2 0.4352601480 11.8440311183 3 0.4519410468 12.2979414648 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.257762469661301 @@ 2 2 -124.044130663465424 @@ 2 3 -124.027449764652886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2805 % Double Excitation Contribution : 5.7195 % ||T1||/||T2|| : 4.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.923115 | | 2 1 | 2 5 | 62 | | 0.234241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087061 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.089420 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.048759 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063605 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194196 Printed all double excitations greater than 0.047831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7744 % Double Excitation Contribution : 11.2256 % ||T1||/||T2|| : 2.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.351248 | | 2 1 | 1 4 | 46 | | 0.803460 | | 2 1 | 2 4 | 47 | | 0.207303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.121235 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.100105 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.074773 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.121962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.188440 Printed all double excitations greater than 0.067009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3630 % Double Excitation Contribution : 8.6370 % ||T1||/||T2|| : 3.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.722463 | | 1 2 | 3 1 | 78 | | 0.229554 | | 2 1 | 1 5 | 61 | | 0.195501 | | 2 1 | 2 5 | 62 | | -0.519460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.142566 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060258 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.061584 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.073612 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.066748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191168 Printed all double excitations greater than 0.058778 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1201439683 3.2692836806 2 0.3989928830 10.8571486360 3 0.4334146142 11.7938115900 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.359246843203863 @@ 2 2 -124.080397928470120 @@ 2 3 -124.045976197227574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4409 % Double Excitation Contribution (+/-): 0.0815 % / 0.4776 % ||T1||/||T2|| : 13.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930793 | | 2 1 | 2 5 | 62 | | 0.344725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021589 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3791 % Double Excitation Contribution (+/-): 0.5283 % / 2.0926 % ||T1||/||T2|| : 6.0955 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 | | 0.902545 | | 2 1 | 2 4 | 47 | | 0.283421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.033811 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.039179 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.047164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.032378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7868 % Double Excitation Contribution (+/-): 0.3779 % / 1.8353 % ||T1||/||T2|| : 6.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.903915 | | 1 2 | 3 1 | 78 | | -0.314645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.033063 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.041117 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.039140 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.031881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029754 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2216283418 6.0308139604 2 0.4352601480 11.8440311183 3 0.4519410468 12.2979414648 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.257762469661301 @@ 3 2 -124.044130663465424 @@ 3 3 -124.027449764652886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2805 % Double Excitation Contribution : 5.7195 % ||T1||/||T2|| : 4.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.923115 | | 3 1 | 2 5 | 62 | | 0.234241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087061 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.089420 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063605 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.048759 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194196 Printed all double excitations greater than 0.047831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7744 % Double Excitation Contribution : 11.2256 % ||T1||/||T2|| : 2.8122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.351248 | | 3 1 | 1 4 | 46 | | 0.803460 | | 3 1 | 2 4 | 47 | | 0.207303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.121235 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.100105 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.121962 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.074773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.188440 Printed all double excitations greater than 0.067009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3630 % Double Excitation Contribution : 8.6370 % ||T1||/||T2|| : 3.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.722463 | | 1 3 | 3 1 | 84 | | 0.229554 | | 3 1 | 1 5 | 61 | | 0.195501 | | 3 1 | 2 5 | 62 | | -0.519460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.142566 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060258 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.066748 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.061584 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.073612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191168 Printed all double excitations greater than 0.058778 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1201439683 3.2692836806 2 0.3989928830 10.8571486360 3 0.4334146142 11.7938115900 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.359246843203877 @@ 3 2 -124.080397928470120 @@ 3 3 -124.045976197227560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4409 % Double Excitation Contribution (+/-): 0.0815 % / 0.4776 % ||T1||/||T2|| : 13.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930793 | | 3 1 | 2 5 | 62 | | 0.344725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021589 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3791 % Double Excitation Contribution (+/-): 0.5283 % / 2.0926 % ||T1||/||T2|| : 6.0955 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 | | 0.902545 | | 3 1 | 2 4 | 47 | | 0.283421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.033811 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.039179 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.047164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.032378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7868 % Double Excitation Contribution (+/-): 0.3779 % / 1.8353 % ||T1||/||T2|| : 6.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.903915 | | 1 3 | 3 1 | 84 | | -0.314645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.031881 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.039140 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.033063 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.041117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029754 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.3258499381 8.8668278593 2 0.3298065209 8.9744919560 3 0.4227757488 11.5043133355 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.153540873398654 @@ 4 2 -124.149584290527073 @@ 4 3 -124.056615062647296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3245 % Double Excitation Contribution : 10.6755 % ||T1||/||T2|| : 2.8926 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 | 46 | | 0.643213 | | 3 2 | 1 1 | 31 | | 0.643213 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.154812 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.066184 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.066184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.189023 Printed all double excitations greater than 0.065347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8909 % Double Excitation Contribution : 7.1091 % ||T1||/||T2|| : 3.6148 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 | 46 | | -0.656607 | | 3 2 | 1 1 | 31 | | 0.656607 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.054886 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.056842 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.056842 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.056842 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.054886 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.056842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.192760 Printed all double excitations greater than 0.053326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4239 % Double Excitation Contribution : 88.5761 % ||T1||/||T2|| : 0.3591 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 | 46 | | 0.127841 | | 3 2 | 1 1 | 31 | | 0.127841 | | 4 1 | 1 5 | 25 | | 0.275963 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.831124 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.283031 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.283031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.067599 Printed all double excitations greater than 0.188230 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.3208151113 8.7298232527 2 0.3244976167 8.8300293242 3 0.4042500851 11.0002043818 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.158575700203741 @@ 4 2 -124.154893194719591 @@ 4 3 -124.075140726385840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5563 % Double Excitation Contribution (+/-): 0.6728 % / 1.7708 % ||T1||/||T2|| : 6.3184 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 | 46 | | 0.671387 | | 3 2 | 1 1 | 31 | | 0.671387 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.009401 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.010799 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.014509 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.006294 | | 1 2 3 1 | 7 1 1 3 | 88 31 | (-) 3328 | 0.007095 | | 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.007425 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.015064 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006375 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.015064 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006375 | | 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.007425 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.009401 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.010799 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.014509 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.006294 | | 3 1 1 2 | 1 19 3 1 | 31 94 | (-) 10075 | 0.007095 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007771 | | 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | -0.009273 | | 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.006754 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.008990 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.029102 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.028544 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.029319 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.027692 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.009984 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.011726 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.008374 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.011606 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022633 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010389 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.014286 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.012379 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.015607 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.009047 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.009163 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.006754 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.012011 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.008489 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006745 | | 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | 0.008496 | | 4 1 1 1 | 2 18 2 5 | 8 126 | (+) 19172 | 0.007476 | | 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | -0.010415 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.015639 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.021823 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.011052 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.014046 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022633 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.014286 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.015607 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027768 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.006342 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.017564 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.021270 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.009047 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.009163 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.006754 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.012011 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.008489 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006745 | | 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | 0.008496 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007415 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.012379 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007771 | | 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.008739 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007415 | | 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | -0.009273 | | 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.006754 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.008990 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.029102 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.028544 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.029319 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.027692 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.009984 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.011726 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.008374 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.011606 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010389 | | 2 1 3 1 | 8 3 1 4 | 53 84 | (+) 16697 | 0.007476 | | 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | -0.010415 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.015639 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.021823 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.011052 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.014046 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027768 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.006342 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.017564 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.021270 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.006806 | | 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.008739 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.006806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.006253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1261 % Double Excitation Contribution (+/-): 0.7047 % / 3.1692 % ||T1||/||T2|| : 4.9814 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 | 46 | | -0.667864 | | 3 2 | 1 1 | 31 | | 0.667864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.095175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.196088 Printed all double excitations greater than 0.039364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5245 % Double Excitation Contribution (+/-): 1.9815 % / 79.4940 % ||T1||/||T2|| : 0.4768 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 | 46 | | -0.293950 | | 3 2 | 1 1 | 31 | | 0.293950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.778995 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.281386 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.281386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.086080 Printed all double excitations greater than 0.180528 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4793908114561845 Iter. 1: Coupled cluster CC3 energy : -124.4943069153297586 Iter. 2: Coupled cluster CC3 energy : -124.4935035820289215 Iter. 3: Coupled cluster CC3 energy : -124.4943708153945892 Iter. 4: Coupled cluster CC3 energy : -124.4947249823233903 Iter. 5: Coupled cluster CC3 energy : -124.4946980268173320 Iter. 6: Coupled cluster CC3 energy : -124.4946794112762092 Iter. 7: Coupled cluster CC3 energy : -124.4946852443003280 Iter. 8: Coupled cluster CC3 energy : -124.4946839711071078 Iter. 9: Coupled cluster CC3 energy : -124.4946839931651681 Iter. 10: Coupled cluster CC3 energy : -124.4946840131098753 Iter. 11: Coupled cluster CC3 energy : -124.4946839713806241 Iter. 12: Coupled cluster CC3 energy : -124.4946839586434919 Iter. 13: Coupled cluster CC3 energy : -124.4946839498844895 CC3 energy converged to within 0.10D-07 is -124.494683949884 Final 2-norm of the CC vector function: 9.10192425D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1089218731 Total RSTAR energy: -124.4793908115 Total CC3 energy: -124.4946839499 +--------------------------------------------+ ! 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: 27462 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= 0.389663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3122280769 8.4961581630 2 0.3284653577 8.9379970494 3 0.3768291738 10.2540434291 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.182455872934554 @@ 1 2 -124.166218592135849 @@ 1 3 -124.117854776111670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4406 % Double Excitation Contribution : 14.5594 % ||T1||/||T2|| : 2.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.626067 | | 3 3 | 1 1 | 151 | | -0.626067 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.081470 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.081470 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.103335 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.103335 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.098086 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.098086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.184868 Printed all double excitations greater than 0.076314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7069 % Double Excitation Contribution : 12.2931 % ||T1||/||T2|| : 2.6711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.571037 | | 1 1 | 3 5 | 111 | | 0.189765 | | 2 2 | 1 1 | 136 | | 0.478811 | | 3 3 | 1 1 | 151 | | 0.478811 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.082909 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.082909 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.084389 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.148533 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.084389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.187304 Printed all double excitations greater than 0.070123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7082 % Double Excitation Contribution : 16.2918 % ||T1||/||T2|| : 2.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.631893 | | 1 1 | 2 5 | 110 | | -0.433240 | | 2 2 | 1 1 | 136 | | -0.318220 | | 3 3 | 1 1 | 151 | | -0.318220 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.103198 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.155147 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.135751 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.155147 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.135751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.182984 Printed all double excitations greater than 0.080726 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= 0.376829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312341 8.499224 2 0.328653 8.943096 3 0.376915 10.256384 Converged root to diff. -0.000086 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.117768759982539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4877 % Double Excitation Contribution : 14.5123 % ||T1||/||T2|| : 2.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.626250 | | 3 3 | 1 1 | 151 | | -0.626250 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.081257 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.081257 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.102960 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.102960 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.097994 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.097994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9154 Printed all single excitations greater than 0.184919 Printed all double excitations greater than 0.076190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7781 % Double Excitation Contribution : 12.2219 % ||T1||/||T2|| : 2.6799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.571408 | | 1 1 | 3 5 | 111 | | 0.189816 | | 2 2 | 1 1 | 136 | | 0.478951 | | 3 3 | 1 1 | 151 | | 0.478951 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.082660 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.082660 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083978 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.147599 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.187380 Printed all double excitations greater than 0.069920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7378 % Double Excitation Contribution : 16.2622 % ||T1||/||T2|| : 2.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.631003 | | 1 1 | 2 5 | 110 | | -0.433132 | | 2 2 | 1 1 | 136 | | -0.319329 | | 3 3 | 1 1 | 151 | | -0.319329 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.102810 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.155017 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.135690 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.155017 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.135690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.183017 Printed all double excitations greater than 0.080653 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= 0.328653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312760 8.510641 2 0.329329 8.961489 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= 0.329329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312759 8.510613 2 0.329323 8.961348 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.165360478441784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6844 % Double Excitation Contribution : 14.3156 % ||T1||/||T2|| : 2.4465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.627056 | | 3 3 | 1 1 | 151 | | -0.627056 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.080403 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.080403 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.101669 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.101669 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.097168 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.097168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.185132 Printed all double excitations greater than 0.075672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0335 % Double Excitation Contribution : 11.9665 % ||T1||/||T2|| : 2.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.572417 | | 1 1 | 3 5 | 111 | | 0.190082 | | 2 2 | 1 1 | 136 | | 0.479588 | | 3 3 | 1 1 | 151 | | 0.479588 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.081666 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.081666 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.082547 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.144359 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.082547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.187652 Printed all double excitations greater than 0.069185 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312891 8.514202 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312891 8.514197 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.181792960367275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7385 % Double Excitation Contribution : 14.2615 % ||T1||/||T2|| : 2.4519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.627272 | | 3 3 | 1 1 | 151 | | -0.627272 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.080174 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.080174 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.101245 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.101245 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.097051 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.097051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.185190 Printed all double excitations greater than 0.075529 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.320815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2932684866 7.9802414662 2 0.3017625321 8.2113762007 3 0.3106676736 8.4536974293 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.201415463261043 @@ 1 2 -124.192921417802310 @@ 1 3 -124.184016276235468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6003 % Double Excitation Contribution (+/-): 0.3342 % / 1.0655 % ||T1||/||T2|| : 8.3930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.880130 | | 1 1 | 3 5 | 111 | | 0.429541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.024169 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.025595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6843 % Double Excitation Contribution (+/-): 2.0655 % / 2.2502 % ||T1||/||T2|| : 4.7086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.656629 | | 3 3 | 1 1 | 151 | | 0.656629 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043509 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043509 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.082336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.195637 Printed all double excitations greater than 0.041549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4100 % Double Excitation Contribution (+/-): 1.2157 % / 3.3743 % ||T1||/||T2|| : 4.5592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.661456 | | 3 3 | 1 1 | 151 | | -0.661456 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.042898 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.042898 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.092466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042848 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= 0.310668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293315 7.981519 2 0.301803 8.212465 3 0.310720 8.455117 Converged root to diff. -0.000052 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.183964105933626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6016 % Double Excitation Contribution (+/-): 0.3338 % / 1.0646 % ||T1||/||T2|| : 8.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.880111 | | 1 1 | 3 5 | 111 | | 0.429545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.024165 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.025591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6980 % Double Excitation Contribution (+/-): 2.0562 % / 2.2459 % ||T1||/||T2|| : 4.7164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.656685 | | 3 3 | 1 1 | 151 | | 0.656685 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043442 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043442 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.082013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.195651 Printed all double excitations greater than 0.041483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4246 % Double Excitation Contribution (+/-): 1.2123 % / 3.3631 % ||T1||/||T2|| : 4.5668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.661519 | | 3 3 | 1 1 | 151 | | -0.661519 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.042842 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.042842 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.092142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042780 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= 0.301803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293344 7.982297 2 0.301842 8.213542 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.192841819494078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6018 % Double Excitation Contribution (+/-): 0.3336 % / 1.0647 % ||T1||/||T2|| : 8.3975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.880121 | | 1 1 | 3 5 | 111 | | 0.429548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.024166 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.025591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7104 % Double Excitation Contribution (+/-): 2.0479 % / 2.2417 % ||T1||/||T2|| : 4.7236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.656751 | | 3 3 | 1 1 | 151 | | 0.656751 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043369 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043369 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.081733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041423 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293404 7.983921 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.201280260239471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6050 % Double Excitation Contribution (+/-): 0.3326 % / 1.0625 % ||T1||/||T2|| : 8.4073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.880106 | | 1 1 | 3 5 | 111 | | 0.429590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.024156 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.025583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023622 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.451941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2191369738 5.9630203873 2 0.4138329329 11.2609669353 3 0.4451894644 12.1142215625 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.275546976133555 @@ 2 2 -124.080851017006950 @@ 2 3 -124.049494485467662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0613 % Double Excitation Contribution : 6.9387 % ||T1||/||T2|| : 3.6622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.919441 | | 2 1 | 2 5 | 62 | | 0.225076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.059309 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093963 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094485 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.054933 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065894 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192937 Printed all double excitations greater than 0.052683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5274 % Double Excitation Contribution : 26.4726 % ||T1||/||T2|| : 1.6666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.193407 | | 2 1 | 1 4 | 46 | | 0.758507 | | 2 1 | 2 4 | 47 | | 0.203136 | | 2 1 | 2 5 | 62 | | -0.208853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138062 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109053 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.169033 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.281947 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.130823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.171496 Printed all double excitations greater than 0.102903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7782 % Double Excitation Contribution : 15.2218 % ||T1||/||T2|| : 2.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.714611 | | 1 2 | 3 1 | 78 | | 0.256326 | | 2 1 | 2 5 | 62 | | -0.474271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151832 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.096005 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.102314 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.107536 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.089907 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.127464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.184150 Printed all double excitations greater than 0.078030 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= 0.445189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219159 5.963622 2 0.413950 11.264154 3 0.445227 12.115233 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.049457333304559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0655 % Double Excitation Contribution : 6.9345 % ||T1||/||T2|| : 3.6634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.919455 | | 2 1 | 2 5 | 62 | | 0.225091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.059231 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093958 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094487 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.054911 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065886 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192941 Printed all double excitations greater than 0.052667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6183 % Double Excitation Contribution : 26.3817 % ||T1||/||T2|| : 1.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.193940 | | 2 1 | 1 4 | 46 | | 0.758934 | | 2 1 | 2 4 | 47 | | 0.203221 | | 2 1 | 2 5 | 62 | | -0.208671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138089 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109126 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.168406 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.281181 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.130466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.171602 Printed all double excitations greater than 0.102726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8213 % Double Excitation Contribution : 15.1787 % ||T1||/||T2|| : 2.3639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.714812 | | 1 2 | 3 1 | 78 | | 0.256267 | | 2 1 | 2 5 | 62 | | -0.474378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151813 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.095829 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.102204 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.107366 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.089707 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.126895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.184197 Printed all double excitations greater than 0.077920 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= 0.413950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219257 5.966297 2 0.414466 11.278185 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= 0.414466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219256 5.966256 2 0.414456 11.277932 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.080227566128215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0871 % Double Excitation Contribution : 6.9129 % ||T1||/||T2|| : 3.6696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.919519 | | 2 1 | 2 5 | 62 | | 0.225253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.058832 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093878 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094452 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.054819 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065858 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192963 Printed all double excitations greater than 0.052585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0256 % Double Excitation Contribution : 25.9744 % ||T1||/||T2|| : 1.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.196614 | | 2 1 | 1 4 | 46 | | 0.760570 | | 2 1 | 2 4 | 47 | | 0.203567 | | 2 1 | 2 5 | 62 | | -0.208595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138742 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109684 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.165575 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.277469 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.128474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.172076 Printed all double excitations greater than 0.101930 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219816 5.981485 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219814 5.981451 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.274869666108714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2036 % Double Excitation Contribution : 6.7964 % ||T1||/||T2|| : 3.7032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.919839 | | 2 1 | 2 5 | 62 | | 0.226183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.056707 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093469 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094237 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.054301 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065682 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193084 Printed all double excitations greater than 0.052140 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.433415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1211554116 3.2968064547 2 0.3848950602 10.4735273636 3 0.4245966096 11.5538614790 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.373528538264338 @@ 2 2 -124.109788889686413 @@ 2 3 -124.070087340250069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2469 % Double Excitation Contribution (+/-): 0.1180 % / 0.6351 % ||T1||/||T2|| : 11.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.932560 | | 2 1 | 2 5 | 62 | | 0.337638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025203 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2710 % Double Excitation Contribution (+/-): 2.1111 % / 6.6178 % ||T1||/||T2|| : 3.2336 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 | | 0.890856 | | 2 1 | 2 4 | 47 | | 0.285136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.103467 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.124615 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.061757 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.111451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191072 Printed all double excitations greater than 0.059090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8424 % Double Excitation Contribution (+/-): 7.6870 % / 20.4705 % ||T1||/||T2|| : 1.5973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.715081 | | 1 2 | 3 1 | 78 | | -0.297713 | | 2 1 | 1 4 | 46 | | -0.192391 | | 2 1 | 2 5 | 62 | | -0.214295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.236636 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.202657 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.107915 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.290031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.169520 Printed all double excitations greater than 0.106127 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= 0.424597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121165 3.297067 2 0.385032 10.477266 3 0.424900 11.562113 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= 0.424900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121165 3.297062 2 0.385033 10.477271 3 0.424896 11.562015 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.069787718911428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2474 % Double Excitation Contribution (+/-): 0.1179 % / 0.6347 % ||T1||/||T2|| : 11.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.932551 | | 2 1 | 2 5 | 62 | | 0.337672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025208 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3810 % Double Excitation Contribution (+/-): 2.0773 % / 6.5417 % ||T1||/||T2|| : 3.2561 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 | | 0.891305 | | 2 1 | 2 4 | 47 | | 0.285280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.102153 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.123331 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.061700 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.110145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191187 Printed all double excitations greater than 0.058716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1847 % Double Excitation Contribution (+/-): 7.2729 % / 19.5424 % ||T1||/||T2|| : 1.6520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.728789 | | 1 2 | 3 1 | 78 | | -0.302261 | | 2 1 | 1 4 | 46 | | -0.178501 | | 2 1 | 2 5 | 62 | | -0.205503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.229650 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.196909 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.106707 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.281712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.171096 Printed all double excitations greater than 0.103567 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= 0.385033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121225 3.298692 2 0.385609 10.492944 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= 0.385609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121224 3.298685 2 0.385610 10.492987 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.109073757160772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2517 % Double Excitation Contribution (+/-): 0.1170 % / 0.6313 % ||T1||/||T2|| : 11.5165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.932515 | | 2 1 | 2 5 | 62 | | 0.337822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025159 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8373 % Double Excitation Contribution (+/-): 1.9380 % / 6.2247 % ||T1||/||T2|| : 3.3542 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 | | 0.893123 | | 2 1 | 2 4 | 47 | | 0.285919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.096581 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.117762 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.057700 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.061466 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.104579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191664 Printed all double excitations greater than 0.057141 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121552 3.307595 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121552 3.307591 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.373132195594593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2742 % Double Excitation Contribution (+/-): 0.1126 % / 0.6132 % ||T1||/||T2|| : 11.6953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.932292 | | 2 1 | 2 5 | 62 | | 0.338712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024923 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017039 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.451941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2191369738 5.9630203873 2 0.4138329329 11.2609669353 3 0.4451894644 12.1142215625 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.275546976133555 @@ 3 2 -124.080851017006935 @@ 3 3 -124.049494485467662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0613 % Double Excitation Contribution : 6.9387 % ||T1||/||T2|| : 3.6622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.919441 | | 3 1 | 2 5 | 62 | | 0.225076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.059309 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093963 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094485 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065894 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.054933 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192937 Printed all double excitations greater than 0.052683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5274 % Double Excitation Contribution : 26.4726 % ||T1||/||T2|| : 1.6666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.193407 | | 3 1 | 1 4 | 46 | | 0.758507 | | 3 1 | 2 4 | 47 | | 0.203136 | | 3 1 | 2 5 | 62 | | -0.208853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138062 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109053 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.281947 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.169033 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.130823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.171496 Printed all double excitations greater than 0.102903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7782 % Double Excitation Contribution : 15.2218 % ||T1||/||T2|| : 2.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.714611 | | 1 3 | 3 1 | 84 | | 0.256326 | | 3 1 | 2 5 | 62 | | -0.474271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151832 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.089907 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.107536 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.096005 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.102314 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.127464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.184150 Printed all double excitations greater than 0.078030 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= 0.445189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219159 5.963622 2 0.413950 11.264154 3 0.445227 12.115233 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.049457333304559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0655 % Double Excitation Contribution : 6.9345 % ||T1||/||T2|| : 3.6634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.919455 | | 3 1 | 2 5 | 62 | | 0.225091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.059231 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093958 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094487 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065886 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.054911 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192941 Printed all double excitations greater than 0.052667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6183 % Double Excitation Contribution : 26.3817 % ||T1||/||T2|| : 1.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.193940 | | 3 1 | 1 4 | 46 | | 0.758934 | | 3 1 | 2 4 | 47 | | 0.203221 | | 3 1 | 2 5 | 62 | | -0.208671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138089 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109126 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.281181 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.168406 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.130466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.171602 Printed all double excitations greater than 0.102726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8213 % Double Excitation Contribution : 15.1787 % ||T1||/||T2|| : 2.3639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.714812 | | 1 3 | 3 1 | 84 | | 0.256267 | | 3 1 | 2 5 | 62 | | -0.474378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151813 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.089707 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.107366 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.095829 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.102204 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.126895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.184197 Printed all double excitations greater than 0.077920 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= 0.413950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219257 5.966297 2 0.414466 11.278185 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= 0.414466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219256 5.966256 2 0.414456 11.277932 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.080227566128201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0871 % Double Excitation Contribution : 6.9129 % ||T1||/||T2|| : 3.6696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.919519 | | 3 1 | 2 5 | 62 | | 0.225253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.058832 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093878 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094452 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065858 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.054819 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192963 Printed all double excitations greater than 0.052585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0256 % Double Excitation Contribution : 25.9744 % ||T1||/||T2|| : 1.6882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.196614 | | 3 1 | 1 4 | 46 | | 0.760570 | | 3 1 | 2 4 | 47 | | 0.203567 | | 3 1 | 2 5 | 62 | | -0.208595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138742 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109684 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.277469 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.165575 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.128474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.172076 Printed all double excitations greater than 0.101930 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219816 5.981485 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219814 5.981451 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.274869666108700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2036 % Double Excitation Contribution : 6.7964 % ||T1||/||T2|| : 3.7032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.919839 | | 3 1 | 2 5 | 62 | | 0.226183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.056707 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093469 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094237 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065682 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.054301 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193084 Printed all double excitations greater than 0.052140 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.433415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1211554116 3.2968064547 2 0.3848950602 10.4735273636 3 0.4245966096 11.5538614790 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.373528538264324 @@ 3 2 -124.109788889686413 @@ 3 3 -124.070087340250069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2469 % Double Excitation Contribution (+/-): 0.1180 % / 0.6351 % ||T1||/||T2|| : 11.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.932560 | | 3 1 | 2 5 | 62 | | 0.337638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025203 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2710 % Double Excitation Contribution (+/-): 2.1111 % / 6.6178 % ||T1||/||T2|| : 3.2336 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 | | 0.890856 | | 3 1 | 2 4 | 47 | | 0.285136 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.061757 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.124615 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.103467 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.111451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191072 Printed all double excitations greater than 0.059090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8424 % Double Excitation Contribution (+/-): 7.6870 % / 20.4705 % ||T1||/||T2|| : 1.5973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.715081 | | 1 3 | 3 1 | 84 | | -0.297713 | | 3 1 | 1 4 | 46 | | -0.192391 | | 3 1 | 2 5 | 62 | | -0.214295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.107915 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.202657 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.236636 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.290031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.169520 Printed all double excitations greater than 0.106127 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= 0.424597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121165 3.297067 2 0.385032 10.477266 3 0.424900 11.562113 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= 0.424900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121165 3.297062 2 0.385033 10.477271 3 0.424896 11.562015 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.069787718911428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2474 % Double Excitation Contribution (+/-): 0.1179 % / 0.6347 % ||T1||/||T2|| : 11.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.932551 | | 3 1 | 2 5 | 62 | | 0.337672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025208 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3810 % Double Excitation Contribution (+/-): 2.0773 % / 6.5417 % ||T1||/||T2|| : 3.2561 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 | | 0.891305 | | 3 1 | 2 4 | 47 | | 0.285280 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.061700 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.123331 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.102153 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.110145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191187 Printed all double excitations greater than 0.058716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1847 % Double Excitation Contribution (+/-): 7.2729 % / 19.5424 % ||T1||/||T2|| : 1.6520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.728789 | | 1 3 | 3 1 | 84 | | -0.302261 | | 3 1 | 1 4 | 46 | | -0.178501 | | 3 1 | 2 5 | 62 | | -0.205503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.106707 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.196909 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.229650 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.281712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.171096 Printed all double excitations greater than 0.103567 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= 0.385033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121225 3.298692 2 0.385609 10.492944 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= 0.385609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121224 3.298685 2 0.385610 10.492987 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.109073757160772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2517 % Double Excitation Contribution (+/-): 0.1170 % / 0.6313 % ||T1||/||T2|| : 11.5165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.932515 | | 3 1 | 2 5 | 62 | | 0.337822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025159 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8373 % Double Excitation Contribution (+/-): 1.9380 % / 6.2247 % ||T1||/||T2|| : 3.3542 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 | | 0.893123 | | 3 1 | 2 4 | 47 | | 0.285919 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.057700 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.061466 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.117762 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.096581 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.104579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191664 Printed all double excitations greater than 0.057141 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121552 3.307595 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121552 3.307591 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.373132195594579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2742 % Double Excitation Contribution (+/-): 0.1126 % / 0.6132 % ||T1||/||T2|| : 11.6953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.932292 | | 3 1 | 2 5 | 62 | | 0.338712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024923 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017039 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.422776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3119205346 8.4877895091 2 0.3166477789 8.6164243721 3 0.3827554339 10.4153051694 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.182763415317879 @@ 4 2 -124.178036170938441 @@ 4 3 -124.111928516017272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8784 % Double Excitation Contribution : 18.1216 % ||T1||/||T2|| : 2.1256 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 | 46 | | 0.612809 | | 3 2 | 1 1 | 31 | | 0.612809 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.193263 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.098902 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.098902 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.105467 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.105467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.180973 Printed all double excitations greater than 0.085139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5222 % Double Excitation Contribution : 13.4778 % ||T1||/||T2|| : 2.5337 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 | 46 | | -0.630866 | | 3 2 | 1 1 | 31 | | 0.630866 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.083099 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099737 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.099737 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.099737 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.083099 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.099737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9217 Printed all single excitations greater than 0.186035 Printed all double excitations greater than 0.073424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9879 % Double Excitation Contribution : 90.0121 % ||T1||/||T2|| : 0.3331 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 | 46 | | 0.147426 | | 3 2 | 1 1 | 31 | | 0.147426 | | 4 1 | 1 5 | 25 | | 0.223524 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.842388 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.277786 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.277786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.063207 Printed all double excitations greater than 0.189749 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= 0.382755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312293 8.497912 2 0.316980 8.625458 3 0.383469 10.434725 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= 0.383469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312283 8.497660 2 0.316975 8.625324 3 0.383456 10.434382 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.111227455311806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0965 % Double Excitation Contribution : 17.9035 % ||T1||/||T2|| : 2.1414 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 | 46 | | 0.613694 | | 3 2 | 1 1 | 31 | | 0.613694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.192068 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.097810 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.097810 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.104393 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.104393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.181214 Printed all double excitations greater than 0.084625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7093 % Double Excitation Contribution : 13.2907 % ||T1||/||T2|| : 2.5542 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 | 46 | | -0.631615 | | 3 2 | 1 1 | 31 | | 0.631615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.082428 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.098500 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.098500 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.098500 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.082428 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.098500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.186236 Printed all double excitations greater than 0.072913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0125 % Double Excitation Contribution : 89.9875 % ||T1||/||T2|| : 0.3336 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 | 46 | | 0.147245 | | 3 2 | 1 1 | 31 | | 0.147245 | | 4 1 | 1 5 | 25 | | 0.224375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.842406 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.278025 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.278025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.063285 Printed all double excitations greater than 0.189723 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= 0.316975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312858 8.513292 2 0.317490 8.639351 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= 0.317490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312854 8.513200 2 0.317487 8.639266 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.177196739294573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4403 % Double Excitation Contribution : 17.5597 % ||T1||/||T2|| : 2.1668 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 | 46 | | 0.615089 | | 3 2 | 1 1 | 31 | | 0.615089 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.190171 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.096099 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.096099 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.102705 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.102705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.181593 Printed all double excitations greater than 0.083809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9949 % Double Excitation Contribution : 13.0051 % ||T1||/||T2|| : 2.5864 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 | 46 | | -0.632753 | | 3 2 | 1 1 | 31 | | 0.632753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.081329 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.096625 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.096625 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.096625 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.081329 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.096625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.186542 Printed all double excitations greater than 0.072125 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312892 8.514234 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.181791595189893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4570 % Double Excitation Contribution : 17.5430 % ||T1||/||T2|| : 2.1680 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 | 46 | | 0.615155 | | 3 2 | 1 1 | 31 | | 0.615155 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.190135 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.095995 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.095995 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.102602 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.102602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.181612 Printed all double excitations greater than 0.083769 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.404250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3101388773 8.4393081488 2 0.3106279024 8.4526151987 3 0.3541956657 9.6381543440 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.184545072580718 @@ 4 2 -124.184056047479629 @@ 4 3 -124.140488284215678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2733 % Double Excitation Contribution (+/-): 1.2458 % / 3.4809 % ||T1||/||T2|| : 4.4896 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 | 46 | | 0.660864 | | 3 2 | 1 1 | 31 | | 0.660864 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.043662 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.044854 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.044854 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.050377 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.043662 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.050377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.043482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7375 % Double Excitation Contribution (+/-): 1.4164 % / 6.8461 % ||T1||/||T2|| : 3.3321 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 | 46 | | -0.649691 | | 3 2 | 1 1 | 31 | | 0.649691 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.158257 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.057528 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.057528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.191559 Printed all double excitations greater than 0.057489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1429 % Double Excitation Contribution (+/-): 3.7099 % / 62.1471 % ||T1||/||T2|| : 0.7200 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 | 46 | | -0.396391 | | 3 2 | 1 1 | 31 | | 0.396391 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.676171 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.240001 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.240001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.116864 Printed all double excitations greater than 0.162305 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= 0.354196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310462 8.448088 2 0.311085 8.465050 3 0.355311 9.668513 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= 0.355311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310471 8.448344 2 0.311091 8.465206 3 0.355289 9.667906 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.139394923439724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3568 % Double Excitation Contribution (+/-): 1.2270 % / 3.4162 % ||T1||/||T2|| : 4.5318 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 | 46 | | 0.661228 | | 3 2 | 1 1 | 31 | | 0.661228 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.043235 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043980 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043980 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049539 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.043235 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.049539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9327 % Double Excitation Contribution (+/-): 1.3897 % / 6.6776 % ||T1||/||T2|| : 3.3758 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 | 46 | | -0.650456 | | 3 2 | 1 1 | 31 | | 0.650456 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.155529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.191763 Printed all double excitations greater than 0.056806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7038 % Double Excitation Contribution (+/-): 3.6681 % / 62.6280 % ||T1||/||T2|| : 0.7130 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 | 46 | | -0.393906 | | 3 2 | 1 1 | 31 | | 0.393906 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.679559 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.241374 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.241374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.116110 Printed all double excitations greater than 0.162845 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= 0.311091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310725 8.455263 2 0.311452 8.475044 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= 0.311452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310728 8.455343 2 0.311455 8.475118 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.183229067698079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4244 % Double Excitation Contribution (+/-): 1.2119 % / 3.3637 % ||T1||/||T2|| : 4.5667 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 | 46 | | 0.661523 | | 3 2 | 1 1 | 31 | | 0.661523 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.042853 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043284 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043284 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.048870 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.042853 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.048870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0940 % Double Excitation Contribution (+/-): 1.3688 % / 6.5372 % ||T1||/||T2|| : 3.4130 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 | 46 | | -0.651090 | | 3 2 | 1 1 | 31 | | 0.651090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.153193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.191931 Printed all double excitations greater than 0.056235 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310722 8.455183 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.183961691447678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4244 % Double Excitation Contribution (+/-): 1.2119 % / 3.3637 % ||T1||/||T2|| : 4.5667 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 | 46 | | 0.661523 | | 3 2 | 1 1 | 31 | | 0.661523 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.042853 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043284 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043284 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.048870 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.042853 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.048870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042781 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1089218731 Total MP2 energy: -124.4674720636 Total CC2 energy: -124.4762959407 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3065031 | 8.34037 | 67269.657 | 92.49 | | ^1A1 | 2 | 0.3153208 | 8.58032 | 69204.913 | 91.02 | | ^1A1 | 3 | 0.3735416 | 10.16458 | 81982.899 | 95.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2901451 | 7.89525 | 63679.497 | 98.25 | | ^3A1 | 2 | 0.2954599 | 8.03987 | 64845.955 | 98.08 | | ^3A1 | 3 | 0.3014482 | 8.20282 | 66160.225 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2195135 | 5.97327 | 48177.636 | 96.41 | | ^1B1 | 2 | 0.4279529 | 11.64519 | 93924.800 | 92.50 | | ^1B1 | 3 | 0.4450222 | 12.10967 | 97671.081 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1126257 | 3.06470 | 24718.485 | 99.62 | | ^3B1 | 2 | 0.3895524 | 10.60026 | 85496.879 | 97.51 | | ^3B1 | 3 | 0.4272418 | 11.62584 | 93768.725 | 97.69 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2195135 | 5.97327 | 48177.636 | 96.41 | | ^1B2 | 2 | 0.4279529 | 11.64519 | 93924.800 | 92.50 | | ^1B2 | 3 | 0.4450222 | 12.10967 | 97671.081 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1126257 | 3.06470 | 24718.485 | 99.62 | | ^3B2 | 2 | 0.3895524 | 10.60026 | 85496.879 | 97.51 | | ^3B2 | 3 | 0.4272418 | 11.62584 | 93768.725 | 97.69 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3065040 | 8.34040 | 67269.850 | 90.82 | | ^1A2 | 2 | 0.3076880 | 8.37262 | 67529.701 | 91.46 | | ^1A2 | 3 | 0.5836494 | 15.88191 | 128096.230 | 90.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3014484 | 8.20283 | 66160.284 | 97.09 | | ^3A2 | 2 | 0.3071460 | 8.35787 | 67410.758 | 96.85 | | ^3A2 | 3 | 0.5845523 | 15.90648 | 128294.399 | 96.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1697928263 2 ^1A1 -124.1609751512 3 ^1A1 -124.1027543666 1 ^3A1 -124.1861508032 2 ^3A1 -124.1808360259 3 ^3A1 -124.1748477734 1 ^1B1 -124.2567824766 2 ^1B1 -124.0483430611 3 ^1B1 -124.0312737458 1 ^3B1 -124.3636702342 2 ^3B1 -124.0867434914 3 ^3B1 -124.0490541880 1 ^1B2 -124.2567824766 2 ^1B2 -124.0483430611 3 ^1B2 -124.0312737458 1 ^3B2 -124.3636702342 2 ^3B2 -124.0867434914 3 ^3B2 -124.0490541880 1 ^1A2 -124.1697919498 2 ^1A2 -124.1686079811 3 ^1A2 -123.8926465673 1 ^3A2 -124.1748475055 2 ^3A2 -124.1691499246 3 ^3A2 -123.8917436414 Total SCF energy: -124.1089218731 Total RSTAR energy: -124.4762959407 Total CCSD energy: -124.4793908115 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3258522 | 8.86689 | 71516.285 | 91.17 | | ^1A1 | 2 | 0.3465094 | 9.42900 | 76050.025 | 93.83 | | ^1A1 | 3 | 0.3896634 | 10.60328 | 85521.240 | 89.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2990829 | 8.13846 | 65641.113 | 99.02 | | ^3A1 | 2 | 0.3096832 | 8.42691 | 67967.607 | 97.68 | | ^3A1 | 3 | 0.3208149 | 8.72982 | 70410.724 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2216283 | 6.03081 | 48641.798 | 94.28 | | ^1B1 | 2 | 0.4352601 | 11.84403 | 95528.560 | 88.77 | | ^1B1 | 3 | 0.4519410 | 12.29794 | 99189.594 | 91.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1201440 | 3.26928 | 26368.553 | 99.44 | | ^3B1 | 2 | 0.3989929 | 10.85715 | 87568.815 | 97.38 | | ^3B1 | 3 | 0.4334146 | 11.79381 | 95123.512 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2216283 | 6.03081 | 48641.798 | 94.28 | | ^1B2 | 2 | 0.4352601 | 11.84403 | 95528.560 | 88.77 | | ^1B2 | 3 | 0.4519410 | 12.29794 | 99189.594 | 91.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1201440 | 3.26928 | 26368.553 | 99.44 | | ^3B2 | 2 | 0.3989929 | 10.85715 | 87568.815 | 97.38 | | ^3B2 | 3 | 0.4334146 | 11.79381 | 95123.512 | 97.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3258499 | 8.86683 | 71515.794 | 89.32 | | ^1A2 | 2 | 0.3298065 | 8.97449 | 72384.164 | 92.89 | | ^1A2 | 3 | 0.4227757 | 11.50431 | 92788.551 | 11.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3208151 | 8.72982 | 70410.778 | 97.56 | | ^3A2 | 2 | 0.3244976 | 8.83003 | 71218.994 | 96.13 | | ^3A2 | 3 | 0.4042501 | 11.00020 | 88722.638 | 18.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1535386398 2 ^1A1 -124.1328814005 3 ^1A1 -124.0897273688 1 ^3A1 -124.1803078897 2 ^3A1 -124.1697076055 3 ^3A1 -124.1585759451 1 ^1B1 -124.2577624697 2 ^1B1 -124.0441306635 3 ^1B1 -124.0274497647 1 ^3B1 -124.3592468432 2 ^3B1 -124.0803979285 3 ^3B1 -124.0459761972 1 ^1B2 -124.2577624697 2 ^1B2 -124.0441306635 3 ^1B2 -124.0274497647 1 ^3B2 -124.3592468432 2 ^3B2 -124.0803979285 3 ^3B2 -124.0459761972 1 ^1A2 -124.1535408734 2 ^1A2 -124.1495842905 3 ^1A2 -124.0566150626 1 ^3A2 -124.1585757002 2 ^3A2 -124.1548931947 3 ^3A2 -124.0751407264 Total SCF energy: -124.1089218731 Total RSTAR energy: -124.4793908115 Total CC3 energy: -124.4946839499 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3128910 | 8.51420 | 68671.634 | 85.74 | | ^1A1 | 2 | 0.3293235 | 8.96135 | 72278.147 | 88.03 | | ^1A1 | 3 | 0.3769152 | 10.25638 | 82723.322 | 83.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2934037 | 7.98392 | 64394.666 | 98.60 | | ^3A1 | 2 | 0.3018421 | 8.21354 | 66246.690 | 95.71 | | ^3A1 | 3 | 0.3107198 | 8.45512 | 68195.123 | 95.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2198143 | 5.98145 | 48243.658 | 93.20 | | ^1B1 | 2 | 0.4144564 | 11.27793 | 90962.661 | 74.03 | | ^1B1 | 3 | 0.4452266 | 12.11523 | 97715.947 | 84.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1215518 | 3.30759 | 26677.526 | 99.27 | | ^3B1 | 2 | 0.3856102 | 10.49299 | 84631.654 | 91.84 | | ^3B1 | 3 | 0.4248962 | 11.56201 | 93253.943 | 73.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2198143 | 5.98145 | 48243.658 | 93.20 | | ^1B2 | 2 | 0.4144564 | 11.27793 | 90962.661 | 74.03 | | ^1B2 | 3 | 0.4452266 | 12.11523 | 97715.947 | 84.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1215518 | 3.30759 | 26677.526 | 99.27 | | ^3B2 | 2 | 0.3856102 | 10.49299 | 84631.654 | 91.84 | | ^3B2 | 3 | 0.4248962 | 11.56201 | 93253.943 | 73.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3128924 | 8.51423 | 68671.934 | 82.46 | | ^1A2 | 2 | 0.3174872 | 8.63927 | 69680.388 | 86.99 | | ^1A2 | 3 | 0.3834565 | 10.43438 | 84158.972 | 10.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3107223 | 8.45518 | 68195.652 | 95.42 | | ^3A2 | 2 | 0.3114549 | 8.47512 | 68356.445 | 92.09 | | ^3A2 | 3 | 0.3552890 | 9.66791 | 77976.927 | 33.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1817929604 2 ^1A1 -124.1653604784 3 ^1A1 -124.1177687600 1 ^3A1 -124.2012802602 2 ^3A1 -124.1928418195 3 ^3A1 -124.1839641059 1 ^1B1 -124.2748696661 2 ^1B1 -124.0802275661 3 ^1B1 -124.0494573333 1 ^3B1 -124.3731321956 2 ^3B1 -124.1090737572 3 ^3B1 -124.0697877189 1 ^1B2 -124.2748696661 2 ^1B2 -124.0802275661 3 ^1B2 -124.0494573333 1 ^3B2 -124.3731321956 2 ^3B2 -124.1090737572 3 ^3B2 -124.0697877189 1 ^1A2 -124.1817915952 2 ^1A2 -124.1771967393 3 ^1A2 -124.1112274553 1 ^3A2 -124.1839616914 2 ^3A2 -124.1832290677 3 ^3A2 -124.1393949234 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 33024.761 3346.868 Date and time (Linux) : Wed Oct 9 16:40:56 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 10 minutes 26 seconds Total wall time used in DALTON: 55 minutes 47 seconds Date and time (Linux) : Wed Oct 9 16:40:56 2019 Host name : nazare070.cluster