************************************************************************ *************** 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 15:39:55 2019 Host name : nazare066.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 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.40357083 Isotope 1 5 : 0.00000000 0.00000000 -0.69642917 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 -0.6964291741 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4035708259 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.361739 0.000000 1.000000 0.000000 IC 2.361739 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213986.01 MHz ( 7.137805 cm-1) @ Nuclear repulsion energy : 40.909090909091 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 0.14999156 0.38124050 1.27168142 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 0.61 seconds Total CPU time used in HERMIT: 0.64 seconds Total wall time used in HERMIT: 0.16 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 -26.402679 -7.950611 -1.741053 -0.709081 -0.281738 -0.099937 Huckel EWMO eigenvalues for symmetry : 2 -0.868249 -0.171651 Huckel EWMO eigenvalues for symmetry : 3 -0.868249 -0.171651 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:39:55 2019 Host name : nazare066.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 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -119.528494044 7.42D+00 -1.20D+02 5 1 1 0 Virial theorem: -V/T = 1.922558 @ MULPOP B -0.32; F 0.32; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -120.788230150 2.25D+00 -1.26D+00 5 1 1 0 Virial theorem: -V/T = 1.880312 @ MULPOP B -1.08; F 1.08; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -120.908067701 4.79D-01 -1.20D-01 5 1 1 0 Virial theorem: -V/T = 1.910770 @ MULPOP B -1.23; F 1.23; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -120.917975104 9.18D-02 -9.91D-03 5 1 1 0 Virial theorem: -V/T = 1.906803 @ MULPOP B -1.20; F 1.20; ----------------------------------------------------------------------------- @ 5 -120.918758587 1.92D-02 -7.83D-04 5 1 1 0 Virial theorem: -V/T = 1.906962 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 6 -120.918820359 5.14D-03 -6.18D-05 5 1 1 0 Virial theorem: -V/T = 1.906954 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 7 -120.918824338 1.04D-03 -3.98D-06 5 1 1 0 Virial theorem: -V/T = 1.906978 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 8 -120.918824593 1.38D-04 -2.55D-07 5 1 1 0 Virial theorem: -V/T = 1.906973 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 9 -120.918824596 1.53D-05 -2.54D-09 5 1 1 0 Virial theorem: -V/T = 1.906973 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 10 -120.918824596 1.78D-06 -2.15D-11 5 1 1 0 Virial theorem: -V/T = 1.906973 @ MULPOP B -1.22; F 1.22; ----------------------------------------------------------------------------- @ 11 -120.918824596 2.99D-07 -3.41D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -120.918824595903 2.99D-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 -26.56819818 -8.00281958 -1.83415464 -0.86334475 -0.34163083 0.13611826 0.24741883 0.54899826 0.56476060 0.71793859 0.94607261 1.00001441 1.72947337 1.73478425 2.02580237 2.04655088 2.39877594 2.96189737 3.17685306 3.29817228 3.95847290 4.76868126 7.01589498 7.34107136 7.67309420 2 B1 -1.22931281 0.14764525 0.47670806 0.64744031 0.92035187 1.34321691 1.93498756 2.14945597 2.31065438 3.05351605 3.71918860 6.27768189 7.26831052 8.53147242 8.96703306 10.95831727 3 B2 -1.22931281 0.14764525 0.47670806 0.64744031 0.92035187 1.34321691 1.93498756 2.14945597 2.31065438 3.05351605 3.71918860 6.27768189 7.26831052 8.53147242 8.96703306 10.95831727 4 A2 0.54899826 1.73478425 2.02580237 3.29817228 7.34107136 9.33827611 E(LUMO) : 0.13611826 au (symmetry 1) - E(HOMO) : -0.34163083 au (symmetry 1) ------------------------------------------ gap : 0.47774909 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.394 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -120.918824595903 @ Nuclear repulsion: 40.909090909091 @ Electronic energy: -161.827915504994 @ Final gradient norm: 0.000000299394 Date and time (Linux) : Wed Oct 9 15:39:55 2019 Host name : nazare066.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 -0.0063 -1.0149 0.0410 0.0136 -0.0033 0.0225 0.1096 2 B :s -0.0200 -0.1775 -0.9787 1.1544 0.6477 -0.0023 0.1195 3 B :s -0.0006 0.0150 0.1539 -0.2535 0.0054 -0.7582 -0.3446 4 B :s 0.0094 0.0789 0.3739 -0.5010 0.3244 2.9449 3.1909 5 B :pz 0.0076 -0.1522 -0.7393 1.2036 -0.6423 0.3945 0.3189 6 B :pz -0.0103 0.0907 0.3202 -0.4951 0.2275 -0.7519 0.6320 7 B :pz -0.0023 0.0525 0.2634 -0.4319 0.0839 0.8282 -1.2136 8 B :dxx -0.0004 -0.0037 -0.0011 0.0194 -0.0052 -0.0640 -0.1140 9 B :dyy -0.0004 -0.0037 -0.0011 0.0194 -0.0052 -0.0640 -0.1140 10 B :dzz 0.0019 -0.0230 -0.0556 0.0939 -0.0373 -0.0617 -0.1007 11 B :dxx -0.0003 0.0017 0.0273 -0.0252 -0.0033 -0.4930 -0.6116 12 B :dyy -0.0003 0.0017 0.0273 -0.0252 -0.0033 -0.4930 -0.6116 13 B :dzz -0.0005 -0.0002 0.0092 0.0067 -0.0323 -0.4326 -0.7257 14 B :fxxz 0.0000 -0.0086 -0.0230 0.0405 -0.0102 0.0675 -0.0433 15 B :fyyz 0.0000 -0.0086 -0.0230 0.0405 -0.0102 0.0675 -0.0433 16 B :fzzz 0.0008 -0.0100 -0.0285 0.0457 -0.0159 0.0769 -0.0639 17 F :s -0.9951 0.0509 0.0344 -0.0467 0.0107 0.0146 -0.0190 18 F :s 0.0076 -0.0069 -0.9346 -0.0787 -0.1624 -0.0630 0.0575 19 F :s -0.0117 -0.0013 0.0125 -0.0159 0.0060 0.0196 -0.0575 20 F :s 0.0219 0.1170 0.6491 -0.9331 -0.0289 -0.4448 -0.1448 21 F :pz 0.0167 0.1397 0.1293 -1.1974 -0.0050 -0.1492 -0.0209 22 F :pz -0.0141 -0.0524 -0.0023 0.0647 -0.0067 -0.1054 0.1586 23 F :pz -0.0094 -0.0799 -0.1711 0.3022 -0.1047 -0.0351 0.5458 26 F :dzz -0.0024 -0.0154 -0.0083 0.0163 -0.0099 -0.0021 0.0035 27 F :dxx -0.0036 0.0106 0.0070 -0.0260 0.0175 0.0030 -0.0366 28 F :dyy -0.0036 0.0106 0.0070 -0.0260 0.0175 0.0030 -0.0366 29 F :dzz -0.0025 -0.0020 -0.0200 0.0124 -0.0098 0.0282 -0.0734 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 -0.0564 0.0287 0.4682 0.0825 0.0335 -0.0000 2 B :s 0.0000 -0.6065 0.4848 2.2415 0.8724 -0.5646 -0.0000 3 B :s -0.0000 1.3048 -1.6971 -0.9341 1.1986 -4.4457 0.0000 4 B :s -0.0000 -1.0292 3.8992 0.8463 0.4728 2.4170 0.0000 5 B :pz -0.0000 -0.3354 0.2537 -2.1206 0.1004 1.0061 0.0000 6 B :pz 0.0000 1.5104 -4.1214 7.4724 -2.2820 -7.3724 -0.0000 7 B :pz 0.0000 -0.4742 0.2786 0.2660 -0.8659 0.2180 -0.0000 8 B :dxx -0.0234 -0.0010 -0.2542 -0.1942 0.0483 -0.0589 -0.3271 9 B :dyy 0.0234 -0.0010 -0.2542 -0.1942 0.0483 -0.0589 0.3271 10 B :dzz -0.0000 -0.0326 -0.3782 -0.0173 -0.2894 -0.6086 -0.0000 11 B :dxx 0.5068 0.6844 -0.9999 -0.8304 -0.2055 -0.9392 0.2064 12 B :dyy -0.5068 0.6844 -0.9999 -0.8304 -0.2055 -0.9392 -0.2064 13 B :dzz -0.0000 -0.4001 -2.2630 0.7606 -1.6454 -1.1490 -0.0000 14 B :fxxz 0.0238 -0.1230 0.1931 -0.4151 0.0351 0.5851 -0.4014 15 B :fyyz -0.0238 -0.1230 0.1931 -0.4151 0.0351 0.5851 0.4014 16 B :fzzz -0.0000 -0.2270 0.1109 -0.3309 -0.1282 0.6854 -0.0000 17 F :s 0.0000 -0.0838 0.0720 -0.1530 0.0665 0.2311 -0.0000 18 F :s 0.0000 -0.4472 0.4349 -0.7384 0.0202 0.3807 -0.0000 19 F :s -0.0000 0.0836 0.0366 -0.2435 -0.4453 -0.5529 0.0000 20 F :s -0.0000 0.0941 3.5254 -1.4364 3.6672 8.3915 0.0000 21 F :pz -0.0000 0.0761 0.3185 0.0556 -0.4084 0.4214 0.0000 22 F :pz -0.0000 0.5856 -0.0359 0.3713 0.1057 -1.5498 0.0000 23 F :pz 0.0000 0.6660 0.9767 -3.2461 4.1123 -0.4284 -0.0000 24 F :dxx 0.0080 0.0135 0.0044 -0.0042 -0.0524 -0.0622 -0.0269 25 F :dyy -0.0080 0.0135 0.0044 -0.0042 -0.0524 -0.0622 0.0269 26 F :dzz -0.0000 0.0140 -0.0212 -0.0067 -0.0289 -0.0893 0.0000 27 F :dxx 0.0120 0.0967 0.0135 -0.1333 -0.3032 -0.5271 -0.0097 28 F :dyy -0.0120 0.0967 0.0135 -0.1333 -0.3032 -0.5271 0.0097 29 F :dzz 0.0000 -0.0218 -0.0748 -0.0675 -0.5533 -0.4052 -0.0000 30 F :fxxz -0.0056 -0.0162 -0.0118 -0.0047 0.0093 0.0256 -0.0140 31 F :fyyz 0.0056 -0.0162 -0.0118 -0.0047 0.0093 0.0256 0.0140 32 F :fzzz -0.0000 -0.0173 0.0158 -0.0373 0.0181 0.0504 0.0000 Orbital 15 8 B :dxx -0.3829 9 B :dyy 0.3829 11 B :dxx 0.2442 12 B :dyy -0.2442 14 B :fxxz 0.3745 15 B :fyyz -0.3745 27 F :dxx -0.1654 28 F :dyy 0.1654 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px 0.8486 -0.1140 0.4099 0.5328 1.7420 -1.5087 0.0000 2 B :px -0.4496 0.8065 1.3985 -5.3217 0.9837 7.3523 -0.0000 3 B :px -0.2840 -1.2355 -0.7621 0.6710 -0.0305 0.0421 -0.0000 4 B :dxz 0.1002 0.0954 0.1240 -0.2817 0.0691 0.9619 0.0000 5 B :dxz 0.0093 -0.0249 -0.7466 -1.7764 2.0652 1.2397 -0.0000 6 B :fxxx 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 -0.2045 7 B :fxyy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 0.6135 8 B :fxzz 0.0339 -0.0472 -0.1372 0.0749 0.2521 -0.1770 0.0000 9 F :px 1.0346 0.2531 -0.2156 0.3095 -0.1377 0.6023 -0.0000 10 F :px -0.2605 -0.1917 -0.1556 0.6173 0.7397 -0.3624 -0.0000 11 F :px -0.2143 -0.0051 0.0265 2.4758 -4.7329 -4.5066 0.0000 12 F :dxz -0.0401 -0.0084 -0.0130 -0.0066 -0.0355 -0.0148 -0.0000 13 F :dxz -0.0130 0.0443 0.0737 -0.2085 -0.0816 0.5897 -0.0000 14 F :fxxx 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 0.0016 15 F :fxyy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 -0.0048 16 F :fxzz 0.0275 0.0095 -0.0067 -0.0070 -0.0491 -0.0431 0.0000 Orbital 8 9 10 11 1 B :px -0.4630 0.6697 0.3520 4.9012 2 B :px -2.5534 3.7275 -0.4036 1.0333 3 B :px 0.1770 -0.9317 0.0055 -1.6676 4 B :dxz 0.2124 0.2966 1.4733 1.4128 5 B :dxz -1.5502 -0.2607 0.4201 1.0797 6 B :fxxx 0.2158 -0.7493 0.0543 -0.2002 7 B :fxyy 0.2158 -0.7493 0.0543 -0.2002 8 B :fxzz -0.7454 -0.6748 1.0968 0.2414 9 F :px -0.3993 0.3515 -0.1316 -2.4242 10 F :px 0.6875 -1.3093 -1.6752 2.2215 11 F :px 3.1604 0.7059 -0.9676 -3.2124 12 F :dxz -0.0231 -0.0606 -0.0013 0.0099 13 F :dxz -0.0373 0.0020 -0.8996 1.2871 14 F :fxxx -0.0192 0.0613 0.0278 -0.2398 15 F :fxyy -0.0192 0.0613 0.0278 -0.2398 16 F :fxzz -0.0314 0.0718 0.0311 -0.2926 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py 0.8486 -0.1140 0.4099 0.5328 1.7420 -1.5087 -0.0000 2 B :py -0.4496 0.8065 1.3985 -5.3217 0.9837 7.3523 -0.0000 3 B :py -0.2840 -1.2355 -0.7621 0.6710 -0.0305 0.0421 0.0000 4 B :dyz 0.1002 0.0954 0.1240 -0.2817 0.0691 0.9619 -0.0000 5 B :dyz 0.0093 -0.0249 -0.7466 -1.7764 2.0652 1.2397 -0.0000 6 B :fxxy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 0.6135 7 B :fyyy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 -0.2045 8 B :fyzz 0.0339 -0.0472 -0.1372 0.0749 0.2521 -0.1770 -0.0000 9 F :py 1.0346 0.2531 -0.2156 0.3095 -0.1377 0.6023 -0.0000 10 F :py -0.2605 -0.1917 -0.1556 0.6173 0.7397 -0.3624 0.0000 11 F :py -0.2143 -0.0051 0.0265 2.4758 -4.7329 -4.5066 0.0000 12 F :dyz -0.0401 -0.0084 -0.0130 -0.0066 -0.0355 -0.0148 -0.0000 13 F :dyz -0.0130 0.0443 0.0737 -0.2085 -0.0816 0.5897 -0.0000 14 F :fxxy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 -0.0048 15 F :fyyy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 0.0016 16 F :fyzz 0.0275 0.0095 -0.0067 -0.0070 -0.0491 -0.0431 0.0000 Orbital 8 9 10 11 1 B :py -0.4630 0.6697 0.3520 4.9012 2 B :py -2.5534 3.7275 -0.4036 1.0333 3 B :py 0.1770 -0.9317 0.0055 -1.6676 4 B :dyz 0.2124 0.2966 1.4733 1.4128 5 B :dyz -1.5502 -0.2607 0.4201 1.0797 6 B :fxxy 0.2158 -0.7493 0.0543 -0.2002 7 B :fyyy 0.2158 -0.7493 0.0543 -0.2002 8 B :fyzz -0.7454 -0.6748 1.0968 0.2414 9 F :py -0.3993 0.3515 -0.1316 -2.4242 10 F :py 0.6875 -1.3093 -1.6752 2.2215 11 F :py 3.1604 0.7059 -0.9676 -3.2124 12 F :dyz -0.0231 -0.0606 -0.0013 0.0099 13 F :dyz -0.0373 0.0020 -0.8996 1.2871 14 F :fxxy -0.0192 0.0613 0.0278 -0.2398 15 F :fyyy -0.0192 0.0613 0.0278 -0.2398 16 F :fyzz -0.0314 0.0718 0.0311 -0.2926 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0469 0.6541 0.7659 -1.3748 -0.5674 0.6879 2 B :dxy -1.0135 -0.4129 -0.4883 0.0646 0.1768 0.0324 3 B :fxyz -0.0475 0.8028 -0.7490 -1.0673 -0.1623 0.4942 4 F :dxy -0.0160 0.0537 -0.0024 -0.0140 0.3835 1.1708 5 F :dxy -0.0239 0.0195 0.3309 1.9172 0.1780 -1.3496 6 F :fxyz 0.0113 0.0280 -0.0184 -0.0274 -1.0075 0.4716 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 15:39:55 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -121.2673602548092191 Iter. 1: Coupled cluster CC2 energy : -121.2673429403602796 Iter. 2: Coupled cluster CC2 energy : -121.2688025718651801 Iter. 3: Coupled cluster CC2 energy : -121.2689429823471556 Iter. 4: Coupled cluster CC2 energy : -121.2688939259467844 Iter. 5: Coupled cluster CC2 energy : -121.2688889716851151 Iter. 6: Coupled cluster CC2 energy : -121.2688915987553031 Iter. 7: Coupled cluster CC2 energy : -121.2688916262366661 Iter. 8: Coupled cluster CC2 energy : -121.2688915321107856 Iter. 9: Coupled cluster CC2 energy : -121.2688915488563026 Iter. 10: Coupled cluster CC2 energy : -121.2688915533923080 CC2 energy converged to within 0.10D-07 is -121.268891553392 Final 2-norm of the CC vector function: 3.11341083D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9188245959 Total MP2 energy: -121.2673602548 Total CC2 energy: -121.2688915534 +--------------------------------------------+ ! 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.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2745012240 7.4695582728 2 0.3833279006 10.4308827819 3 0.5883669359 16.0102787500 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.994390329377168 @@ 1 2 -120.885563652781556 @@ 1 3 -120.680524617463760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7578 % Double Excitation Contribution : 2.2422 % ||T1||/||T2|| : 6.6030 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 | | 0.982567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.066772 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.064883 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.047806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1150 % Double Excitation Contribution : 1.8850 % ||T1||/||T2|| : 7.2145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.984243 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.034015 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.089049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8912 % Double Excitation Contribution : 3.1088 % ||T1||/||T2|| : 5.5827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.983669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.054278 | | 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | -0.040933 | | 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | -0.067018 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.051159 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.049724 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.051159 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.049724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035264 -------------------------- 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.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2545654620 6.9270785932 2 0.3268919226 8.8951817005 3 0.5618645983 15.2891134582 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.014326091386820 @@ 1 2 -120.941999630810926 @@ 1 3 -120.707026955094918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5190 % Double Excitation Contribution (+/-): 0.0865 % / 0.3946 % ||T1||/||T2|| : 14.3834 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 | | 0.972164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.031690 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.026678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.013871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6913 % Double Excitation Contribution (+/-): 0.0478 % / 0.2609 % ||T1||/||T2|| : 17.9696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.975501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.025756 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.012564 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.012910 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.013419 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.012691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199691 Printed all double excitations greater than 0.011113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6653 % Double Excitation Contribution (+/-): 0.0563 % / 0.2784 % ||T1||/||T2|| : 17.2559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.996233 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.017974 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.021282 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.017387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011571 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2784359929 7.5766287802 2 0.5437912262 14.7973119861 3 0.6366161648 17.3232070547 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.990455560511819 @@ 2 2 -120.725100327192138 @@ 2 3 -120.632275388588482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9838 % Double Excitation Contribution : 3.0162 % ||T1||/||T2|| : 5.6704 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 | | 0.981926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.080374 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.093345 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.060742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0337 % Double Excitation Contribution : 1.9663 % ||T1||/||T2|| : 7.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.983442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052868 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.036193 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.036193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2530 % Double Excitation Contribution : 4.7470 % ||T1||/||T2|| : 4.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.948726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052856 | | 2 1 1 1 | 1 16 5 3 | 61 70 | 7513 | 0.049677 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.045141 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | 0.051262 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | 0.049273 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.071573 | | 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.047877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043575 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2346719171 6.3857477005 2 0.4485368398 12.2053082807 3 0.6326706493 17.2158441158 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.034219636254193 @@ 2 2 -120.820354713572513 @@ 2 3 -120.636220904118233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6480 % Double Excitation Contribution (+/-): 0.0547 % / 0.2973 % ||T1||/||T2|| : 16.8258 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 | | 0.954935 | | 2 1 | 2 5 | 62 | | -0.275239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016927 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.027798 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.015752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6302 % Double Excitation Contribution (+/-): 0.0631 % / 0.3066 % ||T1||/||T2|| : 16.4145 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 | | 0.269613 | | 2 1 | 2 5 | 62 | | 0.951354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.013898 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020351 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.020690 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.014784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199630 Printed all double excitations greater than 0.012162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3028 % Double Excitation Contribution (+/-): 0.5314 % / 1.1657 % ||T1||/||T2|| : 7.6107 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 | | 0.956879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.026897 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.035595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026055 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2784359929 7.5766287802 2 0.5437912262 14.7973119861 3 0.6366161648 17.3232070547 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.990455560511805 @@ 3 2 -120.725100327192138 @@ 3 3 -120.632275388588482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9838 % Double Excitation Contribution : 3.0162 % ||T1||/||T2|| : 5.6704 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 | | 0.981926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.080374 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.093345 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.060742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0337 % Double Excitation Contribution : 1.9663 % ||T1||/||T2|| : 7.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.983442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052868 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.036193 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.036193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2530 % Double Excitation Contribution : 4.7470 % ||T1||/||T2|| : 4.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.948726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052856 | | 3 1 1 1 | 1 16 5 3 | 61 70 | 7513 | 0.049677 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | 0.049273 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.045141 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | 0.051262 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.071573 | | 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.047877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043575 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2346719171 6.3857477005 2 0.4485368398 12.2053082807 3 0.6326706493 17.2158441158 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.034219636254193 @@ 3 2 -120.820354713572499 @@ 3 3 -120.636220904118218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6480 % Double Excitation Contribution (+/-): 0.0547 % / 0.2973 % ||T1||/||T2|| : 16.8258 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 | | 0.954935 | | 3 1 | 2 5 | 62 | | -0.275239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016927 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.027798 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.015752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6302 % Double Excitation Contribution (+/-): 0.0631 % / 0.3066 % ||T1||/||T2|| : 16.4145 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 | | 0.269613 | | 3 1 | 2 5 | 62 | | 0.951354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.013898 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020351 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.020690 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.014784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199630 Printed all double excitations greater than 0.012162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3028 % Double Excitation Contribution (+/-): 0.5314 % / 1.1657 % ||T1||/||T2|| : 7.6107 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 | | 0.956879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.026897 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.035595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026055 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5883667633 16.0102740520 2 0.9555613440 26.0021468679 3 0.9781186548 26.6159625191 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.680524790111917 @@ 4 2 -120.313330209386109 @@ 4 3 -120.290772898576279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2318 % Double Excitation Contribution : 3.7682 % ||T1||/||T2|| : 5.0535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.980315 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.101971 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.049552 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.049550 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.050795 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.054089 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.040792 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | -0.066793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.196196 Printed all double excitations greater than 0.038824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2621 % Double Excitation Contribution : 4.7379 % ||T1||/||T2|| : 4.4840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | -0.972212 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 25 4 2 | 20 52 | 14744 | 0.046728 | | 4 1 1 1 | 3 26 1 2 | 3 53 | 14787 | -0.050728 | | 2 1 3 1 | 7 24 1 2 | 52 51 | 14716 | -0.047268 | | 2 1 3 1 | 13 24 1 2 | 58 51 | 14722 | -0.047104 | | 2 1 3 1 | 3 25 1 2 | 48 52 | 14772 | -0.050728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195205 Printed all double excitations greater than 0.043534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6157 % Double Excitation Contribution : 91.3843 % ||T1||/||T2|| : 0.3071 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 | | -0.191515 | | 3 2 | 1 1 | 31 | | -0.191521 | | 4 1 | 1 5 | 25 | | -0.095321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.954044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.058705 Printed all double excitations greater than 0.191190 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5618638829 15.2890939923 2 0.9558897420 26.0110830313 3 0.9748961311 26.5282731884 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.707027670454835 @@ 4 2 -120.313001811413884 @@ 4 3 -120.293995422284397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6653 % Double Excitation Contribution (+/-): 0.0563 % / 0.2785 % ||T1||/||T2|| : 17.2549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.996233 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.017976 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.021285 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.017390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3314 % Double Excitation Contribution (+/-): 0.4812 % / 1.1873 % ||T1||/||T2|| : 7.6767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | -0.987315 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.018022 | | 3 2 1 1 | 2 1 5 4 | 62 46 | (-) 4922 | -0.012604 | | 3 2 1 1 | 1 2 5 4 | 61 47 | (-) 5029 | -0.007388 | | 3 2 1 1 | 2 2 5 4 | 62 47 | (-) 5030 | 0.010818 | | 3 2 1 1 | 1 3 5 4 | 61 48 | (-) 5137 | 0.007016 | | 3 2 1 1 | 2 3 5 4 | 62 48 | (-) 5138 | -0.005913 | | 3 2 1 1 | 3 3 5 4 | 63 48 | (-) 5139 | 0.005374 | | 3 2 1 1 | 1 6 5 4 | 61 51 | (-) 5461 | -0.005657 | | 3 2 1 1 | 2 6 5 4 | 62 51 | (-) 5462 | 0.007503 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.018022 | | 3 2 1 1 | 2 1 4 5 | 47 61 | (+) 6527 | -0.005298 | | 3 2 1 1 | 2 1 4 5 | 47 61 | (-) 6527 | 0.007388 | | 3 2 1 1 | 3 1 4 5 | 48 61 | (-) 6528 | -0.007016 | | 3 2 1 1 | 6 1 4 5 | 51 61 | (-) 6531 | 0.005657 | | 3 2 1 1 | 1 2 4 5 | 46 62 | (+) 6634 | 0.005298 | | 3 2 1 1 | 1 2 4 5 | 46 62 | (-) 6634 | 0.012605 | | 3 2 1 1 | 2 2 4 5 | 47 62 | (-) 6635 | -0.010818 | | 3 2 1 1 | 3 2 4 5 | 48 62 | (-) 6636 | 0.005913 | | 3 2 1 1 | 6 2 4 5 | 51 62 | (+) 6639 | -0.005943 | | 3 2 1 1 | 6 2 4 5 | 51 62 | (-) 6639 | -0.007503 | | 3 2 1 1 | 3 3 4 5 | 48 63 | (-) 6744 | -0.005374 | | 3 2 1 1 | 2 6 4 5 | 47 66 | (+) 7067 | 0.005943 | | 1 2 3 1 | 22 4 1 3 | 103 34 | (+) 3667 | -0.005449 | | 1 2 3 1 | 22 1 1 4 | 103 46 | (+) 4963 | 0.015127 | | 1 2 3 1 | 22 2 1 4 | 103 47 | (+) 5071 | -0.012772 | | 1 2 3 1 | 22 3 1 4 | 103 48 | (+) 5179 | 0.020103 | | 1 2 3 1 | 22 5 1 4 | 103 50 | (+) 5395 | 0.017437 | | 1 2 3 1 | 22 10 1 4 | 103 55 | (+) 5935 | -0.009304 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (+) 6691 | -0.005650 | | 3 1 1 2 | 4 1 3 1 | 34 76 | (+) 8134 | -0.005449 | | 3 1 1 2 | 1 1 4 1 | 46 76 | (+) 8146 | 0.015127 | | 3 1 1 2 | 2 1 4 1 | 47 76 | (+) 8147 | -0.012772 | | 3 1 1 2 | 3 1 4 1 | 48 76 | (+) 8148 | 0.020103 | | 3 1 1 2 | 5 1 4 1 | 50 76 | (+) 8150 | 0.017437 | | 3 1 1 2 | 10 1 4 1 | 55 76 | (+) 8155 | -0.009304 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (+) 8162 | -0.005650 | | 4 1 1 1 | 3 8 5 2 | 27 35 | (-) 13731 | 0.006846 | | 4 1 1 1 | 1 9 4 2 | 19 36 | (-) 13783 | -0.008073 | | 4 1 1 1 | 5 9 4 2 | 23 36 | (-) 13787 | -0.006689 | | 4 1 1 1 | 1 24 5 2 | 25 51 | (+) 14689 | -0.007732 | | 4 1 1 1 | 1 24 5 2 | 25 51 | (-) 14689 | 0.008005 | | 4 1 1 1 | 2 24 5 2 | 26 51 | (-) 14690 | -0.006610 | | 4 1 1 1 | 4 24 5 2 | 28 51 | (-) 14692 | 0.009889 | | 4 1 1 1 | 5 24 5 2 | 29 51 | (+) 14693 | 0.009041 | | 4 1 1 1 | 5 24 5 2 | 29 51 | (-) 14693 | -0.009324 | | 4 1 1 1 | 6 24 5 2 | 30 51 | (-) 14694 | 0.009753 | | 4 1 1 1 | 2 25 1 2 | 2 52 | (-) 14726 | -0.008683 | | 4 1 1 1 | 4 25 1 2 | 4 52 | (-) 14728 | -0.014261 | | 4 1 1 1 | 5 25 1 2 | 5 52 | (-) 14729 | -0.008800 | | 4 1 1 1 | 3 25 2 2 | 9 52 | (-) 14733 | 0.007571 | | 4 1 1 1 | 2 25 4 2 | 20 52 | (-) 14744 | -0.023738 | | 4 1 1 1 | 6 25 4 2 | 24 52 | (-) 14748 | 0.021421 | | 4 1 1 1 | 1 25 5 2 | 25 52 | (-) 14749 | 0.009882 | | 4 1 1 1 | 6 25 5 2 | 30 52 | (-) 14754 | -0.009248 | | 4 1 1 1 | 1 26 1 2 | 1 53 | (-) 14785 | 0.019877 | | 4 1 1 1 | 2 26 1 2 | 2 53 | (-) 14786 | -0.015570 | | 4 1 1 1 | 3 26 1 2 | 3 53 | (-) 14787 | 0.025739 | | 4 1 1 1 | 5 26 1 2 | 5 53 | (-) 14789 | 0.018996 | | 4 1 1 1 | 1 26 2 2 | 7 53 | (-) 14791 | -0.006265 | | 4 1 1 1 | 3 26 2 2 | 9 53 | (-) 14793 | -0.005310 | | 4 1 1 1 | 4 26 2 2 | 10 53 | (-) 14794 | -0.010068 | | 4 1 1 1 | 5 26 2 2 | 11 53 | (-) 14795 | -0.005565 | | 4 1 1 1 | 5 14 4 3 | 23 68 | (+) 15707 | -0.020533 | | 4 1 1 1 | 1 14 5 3 | 25 68 | (+) 15709 | 0.006366 | | 4 1 1 1 | 1 14 5 3 | 25 68 | (-) 15709 | 0.006951 | | 4 1 1 1 | 3 14 5 3 | 27 68 | (+) 15711 | 0.015554 | | 4 1 1 1 | 4 14 5 3 | 28 68 | (+) 15712 | 0.007681 | | 3 1 2 1 | 3 8 1 2 | 33 35 | (-) 13737 | -0.006103 | | 3 1 2 1 | 5 8 1 2 | 35 35 | (-) 13739 | 0.007232 | | 3 1 2 1 | 4 9 1 2 | 34 36 | (-) 13798 | -0.008073 | | 3 1 2 1 | 8 9 1 2 | 38 36 | (-) 13802 | -0.006689 | | 3 1 2 1 | 1 24 1 2 | 31 51 | (+) 14695 | -0.008500 | | 3 1 2 1 | 1 24 1 2 | 31 51 | (-) 14695 | 0.006059 | | 3 1 2 1 | 2 24 1 2 | 32 51 | (+) 14696 | -0.009106 | | 3 1 2 1 | 2 24 1 2 | 32 51 | (-) 14696 | 0.013225 | | 3 1 2 1 | 6 24 1 2 | 36 51 | (-) 14700 | -0.005573 | | 3 1 2 1 | 8 24 1 2 | 38 51 | (+) 14702 | 0.005645 | | 3 1 2 1 | 10 24 1 2 | 40 51 | (+) 14704 | 0.005890 | | 3 1 2 1 | 10 24 1 2 | 40 51 | (-) 14704 | -0.009045 | | 3 1 2 1 | 3 14 1 3 | 33 68 | (+) 15717 | -0.005970 | | 2 1 3 1 | 5 8 1 2 | 50 35 | (-) 13754 | 0.005376 | | 2 1 3 1 | 7 24 1 2 | 52 51 | (-) 14716 | 0.023403 | | 2 1 3 1 | 10 24 1 2 | 55 51 | (-) 14719 | -0.016299 | | 2 1 3 1 | 11 24 1 2 | 56 51 | (-) 14720 | -0.020656 | | 2 1 3 1 | 13 24 1 2 | 58 51 | (-) 14722 | 0.023983 | | 2 1 3 1 | 14 24 1 2 | 59 51 | (-) 14723 | -0.007081 | | 2 1 3 1 | 1 25 1 2 | 46 52 | (-) 14770 | 0.019877 | | 2 1 3 1 | 2 25 1 2 | 47 52 | (-) 14771 | -0.015570 | | 2 1 3 1 | 3 25 1 2 | 48 52 | (-) 14772 | 0.025739 | | 2 1 3 1 | 5 25 1 2 | 50 52 | (-) 14774 | 0.018996 | | 2 1 3 1 | 7 25 1 2 | 52 52 | (-) 14776 | -0.006265 | | 2 1 3 1 | 9 25 1 2 | 54 52 | (-) 14778 | -0.005310 | | 2 1 3 1 | 10 25 1 2 | 55 52 | (-) 14779 | -0.010068 | | 2 1 3 1 | 11 25 1 2 | 56 52 | (-) 14780 | -0.005565 | | 2 1 3 1 | 11 13 1 3 | 56 67 | (+) 15680 | 0.005728 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.011138 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.006626 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.008142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.005167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8706 % Double Excitation Contribution (+/-): 0.1066 % / 79.0228 % ||T1||/||T2|| : 0.5136 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 | | -0.316364 | | 3 2 | 1 1 | 31 | | 0.316368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.887603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.091369 Printed all double excitations greater than 0.177909 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 : -121.2688915533923080 Iter. 1: Coupled cluster CCSD energy : -121.2755628111777497 Iter. 2: Coupled cluster CCSD energy : -121.2797745971905243 Iter. 3: Coupled cluster CCSD energy : -121.2794974776915780 Iter. 4: Coupled cluster CCSD energy : -121.2794028635076131 Iter. 5: Coupled cluster CCSD energy : -121.2794082219332239 Iter. 6: Coupled cluster CCSD energy : -121.2794075795974322 Iter. 7: Coupled cluster CCSD energy : -121.2794073059170756 Iter. 8: Coupled cluster CCSD energy : -121.2794073215863051 Iter. 9: Coupled cluster CCSD energy : -121.2794073230730731 CCSD energy converged to within 0.10D-07 is -121.279407323073 Final 2-norm of the CC vector function: 7.92781784D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9188245959 Total RSTAR energy: -121.2688915534 Total CCSD energy: -121.2794073231 +--------------------------------------------+ ! 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 0.2736948415 7.4476154888 2 0.3790908725 10.3155873820 3 0.5690370042 15.4842845504 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.005712481554738 @@ 1 2 -120.900316450574849 @@ 1 3 -120.710370318894178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4667 % Double Excitation Contribution : 3.5333 % ||T1||/||T2|| : 5.2252 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 | | 0.976235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077848 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091803 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.074362 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.040436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196435 Printed all double excitations greater than 0.037594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3653 % Double Excitation Contribution : 3.6347 % ||T1||/||T2|| : 5.1490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.975770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058541 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.127253 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.045174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196332 Printed all double excitations greater than 0.038130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4599 % Double Excitation Contribution : 13.5401 % ||T1||/||T2|| : 2.5269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.929009 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | -0.075994 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.135685 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.175573 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.135685 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.175573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.185968 Printed all double excitations greater than 0.073594 -------------------------- 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 0.2552005172 6.9443593244 2 0.3279747937 8.9246481218 3 0.5603755337 15.2485939489 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.024206805861027 @@ 1 2 -120.951432529401771 @@ 1 3 -120.719031789390584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2791 % Double Excitation Contribution (+/-): 0.0845 % / 0.6363 % ||T1||/||T2|| : 11.7355 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 | | 0.973103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.043156 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.034179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4760 % Double Excitation Contribution (+/-): 0.0454 % / 0.4786 % ||T1||/||T2|| : 13.7777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.976976 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037878 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.020470 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.018419 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.019068 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.015706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2734 % Double Excitation Contribution (+/-): 0.0599 % / 0.6667 % ||T1||/||T2|| : 11.6885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.994426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.032449 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.038044 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.029584 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.017483 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.017483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017049 ******************************************************************************* -------------------------- 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 0.2752101707 7.4888496947 2 0.5414883477 14.7346474750 3 0.6455839707 17.5672334671 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.004197152323854 @@ 2 2 -120.737918975353679 @@ 2 3 -120.633823352351612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8845 % Double Excitation Contribution : 5.1155 % ||T1||/||T2|| : 4.3068 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 | | 0.971130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.100965 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.130013 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.082199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.194817 Printed all double excitations greater than 0.045235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1805 % Double Excitation Contribution : 3.8195 % ||T1||/||T2|| : 5.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.974307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078518 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.041674 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.042144 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.060615 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.042144 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.060615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196143 Printed all double excitations greater than 0.039087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2837 % Double Excitation Contribution : 5.7163 % ||T1||/||T2|| : 4.0613 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 | | 0.936007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.065147 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.057139 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.083725 | | 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.058643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.194200 Printed all double excitations greater than 0.047817 ******************************************************************************* -------------------------- 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 0.2351004235 6.3974079519 2 0.4481897173 12.1958625955 3 0.6392048059 17.3936475632 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.044306899567303 @@ 2 2 -120.831217605804511 @@ 2 3 -120.640202517136714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3889 % Double Excitation Contribution (+/-): 0.0532 % / 0.5579 % ||T1||/||T2|| : 12.7529 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 | | 0.954909 | | 2 1 | 2 5 | 62 | | -0.270447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026121 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.041637 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.024024 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.017218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2962 % Double Excitation Contribution (+/-): 0.0635 % / 0.6404 % ||T1||/||T2|| : 11.8779 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 | | 0.261511 | | 2 1 | 2 5 | 62 | | 0.952045 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019416 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038048 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.035092 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.024138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2955 % Double Excitation Contribution (+/-): 0.4629 % / 2.2416 % ||T1||/||T2|| : 5.9979 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 | | 0.942622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080954 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.038598 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.042186 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.033951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032891 ******************************************************************************* -------------------------- 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 0.2752101707 7.4888496947 2 0.5414883477 14.7346474750 3 0.6455839707 17.5672334671 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.004197152323854 @@ 3 2 -120.737918975353665 @@ 3 3 -120.633823352351612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8845 % Double Excitation Contribution : 5.1155 % ||T1||/||T2|| : 4.3068 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 | | 0.971130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.100965 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.130013 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.082199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.194817 Printed all double excitations greater than 0.045235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1805 % Double Excitation Contribution : 3.8195 % ||T1||/||T2|| : 5.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.974307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078518 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.041674 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.042144 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.060615 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.042144 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.060615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196143 Printed all double excitations greater than 0.039087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2837 % Double Excitation Contribution : 5.7163 % ||T1||/||T2|| : 4.0613 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 | | 0.936007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.065147 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.057139 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.083725 | | 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.058643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.194200 Printed all double excitations greater than 0.047817 ******************************************************************************* -------------------------- 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 0.2351004235 6.3974079519 2 0.4481897173 12.1958625955 3 0.6392048059 17.3936475632 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.044306899567303 @@ 3 2 -120.831217605804511 @@ 3 3 -120.640202517136714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3889 % Double Excitation Contribution (+/-): 0.0532 % / 0.5579 % ||T1||/||T2|| : 12.7529 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 | | 0.954909 | | 3 1 | 2 5 | 62 | | -0.270447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026121 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.041637 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.024024 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.017218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2962 % Double Excitation Contribution (+/-): 0.0635 % / 0.6404 % ||T1||/||T2|| : 11.8779 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 | | 0.261511 | | 3 1 | 2 5 | 62 | | 0.952045 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019416 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038048 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.035092 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.024138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2955 % Double Excitation Contribution (+/-): 0.4629 % / 2.2416 % ||T1||/||T2|| : 5.9979 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 | | 0.942622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080954 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.038598 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.033951 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.042186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032891 ******************************************************************************* -------------------------- 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 0.5690373933 15.4842951389 2 0.7135029927 19.4154040688 3 0.9087928116 24.7295103641 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.710369929775155 @@ 4 2 -120.565904330392101 @@ 4 3 -120.370614511456708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8680 % Double Excitation Contribution : 17.1320 % ||T1||/||T2|| : 2.1993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.909507 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.265662 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.171889 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.171889 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.110903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.182064 Printed all double excitations greater than 0.082782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2421 % Double Excitation Contribution : 87.7579 % ||T1||/||T2|| : 0.3735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | -0.338793 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.793662 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.305323 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.305323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.069977 Printed all double excitations greater than 0.187358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1031 % Double Excitation Contribution : 94.8969 % ||T1||/||T2|| : 0.2319 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 | | 0.087478 | | 2 3 | 2 1 | 47 | | -0.052875 | | 3 2 | 1 1 | 31 | | 0.087479 | | 3 2 | 2 1 | 32 | | -0.052875 | | 4 1 | 1 4 | 19 | | 0.075984 | | 4 1 | 1 5 | 25 | | 0.141581 | | 4 1 | 3 5 | 27 | | 0.047818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.416662 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.513246 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.513237 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.386060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.045180 Printed all double excitations greater than 0.194830 ******************************************************************************* -------------------------- 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 0.5603748746 15.2485760131 2 0.6732607610 18.3203572402 3 0.8421491735 22.9160447221 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.719032448519684 @@ 4 2 -120.606146562105607 @@ 4 3 -120.437258149577559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2733 % Double Excitation Contribution (+/-): 0.0600 % / 0.6668 % ||T1||/||T2|| : 11.6877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.994426 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.017494 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.017494 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.032441 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.038045 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.029593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2802 % Double Excitation Contribution (+/-): 0.1698 % / 97.5500 % ||T1||/||T2|| : 0.1528 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 | | -0.102229 | | 3 2 | 1 1 | 31 | | 0.102229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.820040 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.365061 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.365061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.030201 Printed all double excitations greater than 0.197707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4078 % Double Excitation Contribution (+/-): 0.1943 % / 91.3979 % ||T1||/||T2|| : 0.3030 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 | | 0.181159 | | 3 2 | 1 1 | 31 | | 0.181159 | | 4 1 | 1 5 | 25 | | 0.117598 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.656434 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.656434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.057993 Printed all double excitations greater than 0.191408 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 : -121.2794073230730731 Iter. 1: Coupled cluster CC3 energy : -121.2862039604215312 Iter. 2: Coupled cluster CC3 energy : -121.2862984951795653 Iter. 3: Coupled cluster CC3 energy : -121.2864559503592119 Iter. 4: Coupled cluster CC3 energy : -121.2864739540602699 Iter. 5: Coupled cluster CC3 energy : -121.2864686391611571 Iter. 6: Coupled cluster CC3 energy : -121.2864684769917147 Iter. 7: Coupled cluster CC3 energy : -121.2864687609157244 Iter. 8: Coupled cluster CC3 energy : -121.2864687106566208 Iter. 9: Coupled cluster CC3 energy : -121.2864687149742764 CC3 energy converged to within 0.10D-07 is -121.286468714974 Final 2-norm of the CC vector function: 3.14889047D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9188245959 Total RSTAR energy: -121.2794073231 Total CC3 energy: -121.2864687150 +--------------------------------------------+ ! 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= 0.569037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2731775451 7.4335391379 2 0.3778551755 10.2819623551 3 0.5610391025 15.2666505742 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.013291169851129 @@ 1 2 -120.908613539517248 @@ 1 3 -120.725429612502325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8256 % Double Excitation Contribution : 4.1744 % ||T1||/||T2|| : 4.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.972976 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087772 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098483 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.079345 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195781 Printed all double excitations greater than 0.040863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9869 % Double Excitation Contribution : 4.0131 % ||T1||/||T2|| : 4.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.974145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061814 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.133566 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.046719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8395 % Double Excitation Contribution : 21.1605 % ||T1||/||T2|| : 1.9302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.886941 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.190686 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.220184 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.190686 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.220184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.177583 Printed all double excitations greater than 0.092001 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= 0.561039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273177 7.433518 2 0.377855 10.281969 3 0.561053 15.267041 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -120.725415270575922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8256 % Double Excitation Contribution : 4.1744 % ||T1||/||T2|| : 4.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.972975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087772 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098483 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.079345 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195781 Printed all double excitations greater than 0.040863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9869 % Double Excitation Contribution : 4.0131 % ||T1||/||T2|| : 4.8907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.974145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061815 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.133566 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.046719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8395 % Double Excitation Contribution : 21.1605 % ||T1||/||T2|| : 1.9302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.886941 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.190686 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.220184 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.190686 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.220184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.177583 Printed all double excitations greater than 0.092001 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= 0.377855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273225 7.434832 2 0.377909 10.283415 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -120.908560144267469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8659 % Double Excitation Contribution : 4.1341 % ||T1||/||T2|| : 4.8155 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 | | 0.973185 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087093 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098048 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.079054 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195822 Printed all double excitations greater than 0.040665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0063 % Double Excitation Contribution : 3.9937 % ||T1||/||T2|| : 4.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.974238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061626 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.133228 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.046683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039968 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273250 7.435524 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.013218231769955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8853 % Double Excitation Contribution : 4.1147 % ||T1||/||T2|| : 4.8273 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 | | 0.973286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.086759 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.097842 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.078916 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040569 -------------------------- 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= 0.560376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2553885132 6.9494749546 2 0.3288643472 8.9488541044 3 0.5605792800 15.2541381695 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.031080201807356 @@ 1 2 -120.957604367780945 @@ 1 3 -120.725889434928575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1605 % Double Excitation Contribution (+/-): 0.1003 % / 0.7393 % ||T1||/||T2|| : 10.8679 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 | | 0.972578 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046986 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.036329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4012 % Double Excitation Contribution (+/-): 0.0544 % / 0.5444 % ||T1||/||T2|| : 12.8845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.977769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041337 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.021344 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019607 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.019327 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.015787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1546 % Double Excitation Contribution (+/-): 0.0687 % / 0.7767 % ||T1||/||T2|| : 10.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.993856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.035959 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.040289 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.030991 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.020618 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.020618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018389 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= 0.560579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255389 6.949477 2 0.328864 8.948856 3 0.560579 15.254139 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -120.725889393601278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1605 % Double Excitation Contribution (+/-): 0.1003 % / 0.7393 % ||T1||/||T2|| : 10.8679 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 | | 0.972578 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046986 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.036329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4012 % Double Excitation Contribution (+/-): 0.0544 % / 0.5444 % ||T1||/||T2|| : 12.8845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.977769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041337 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.021344 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019607 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.019327 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.015787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1546 % Double Excitation Contribution (+/-): 0.0687 % / 0.7767 % ||T1||/||T2|| : 10.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.993856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.035959 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.040289 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.030991 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.020618 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.020618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018389 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= 0.328864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255406 6.949962 2 0.328831 8.947957 Converged root to diff. 0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -120.957637348952133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1684 % Double Excitation Contribution (+/-): 0.0993 % / 0.7323 % ||T1||/||T2|| : 10.9199 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 | | 0.972646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046696 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.036182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4061 % Double Excitation Contribution (+/-): 0.0538 % / 0.5401 % ||T1||/||T2|| : 12.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.977735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041078 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.021292 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019542 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.019320 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.015787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015413 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255413 6.950140 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.031055747982947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1704 % Double Excitation Contribution (+/-): 0.0990 % / 0.7306 % ||T1||/||T2|| : 10.9336 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 | | 0.972662 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046625 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.036145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018216 ******************************************************************************* -------------------------- 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= 0.645584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2746194298 7.4727748151 2 0.5401129357 14.6972206096 3 0.6408292015 17.4378496149 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.011849285200313 @@ 2 2 -120.746355779291420 @@ 2 3 -120.645639513478372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1493 % Double Excitation Contribution : 5.8507 % ||T1||/||T2|| : 4.0115 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 | | 0.967286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112766 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137950 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194061 Printed all double excitations greater than 0.048377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1045 % Double Excitation Contribution : 4.8955 % ||T1||/||T2|| : 4.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.968904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109216 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048284 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047965 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.063570 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047965 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0387 % Double Excitation Contribution : 8.9613 % ||T1||/||T2|| : 3.1873 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 | | 0.921538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.120198 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.065624 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.116658 | | 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.068469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.190828 Printed all double excitations greater than 0.059871 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= 0.640829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274620 7.472786 2 0.540116 14.697313 3 0.640836 17.438036 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -120.645632650105284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1493 % Double Excitation Contribution : 5.8507 % ||T1||/||T2|| : 4.0115 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 | | 0.967287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112764 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137949 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194061 Printed all double excitations greater than 0.048376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1046 % Double Excitation Contribution : 4.8954 % ||T1||/||T2|| : 4.4077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.968905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109212 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048283 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047964 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.063570 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047964 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0421 % Double Excitation Contribution : 8.9579 % ||T1||/||T2|| : 3.1880 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 | | 0.921557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.120182 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.065619 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.116617 | | 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.068458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 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= 0.540116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274638 7.473272 2 0.540191 14.699354 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -120.746277395881876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1751 % Double Excitation Contribution : 5.8249 % ||T1||/||T2|| : 4.0209 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 | | 0.967423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112302 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137683 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194088 Printed all double excitations greater than 0.048270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1504 % Double Excitation Contribution : 4.8496 % ||T1||/||T2|| : 4.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.969139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107852 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048032 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047755 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.063516 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047755 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195090 Printed all double excitations greater than 0.044044 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274687 7.474602 Converged root to diff. -0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.011782149680485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2315 % Double Excitation Contribution : 5.7685 % ||T1||/||T2|| : 4.0417 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 | | 0.967722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111321 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137089 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194146 Printed all double excitations greater than 0.048036 ******************************************************************************* -------------------------- 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= 0.639205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2357129102 6.4140745630 2 0.4483231221 12.1994927262 3 0.6305948408 17.1593584931 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.050755804764734 @@ 2 2 -120.838145592854033 @@ 2 3 -120.655873874202527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3023 % Double Excitation Contribution (+/-): 0.0629 % / 0.6348 % ||T1||/||T2|| : 11.9303 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 | | 0.954505 | | 2 1 | 2 5 | 62 | | -0.269937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028918 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044185 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025217 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1785 % Double Excitation Contribution (+/-): 0.0748 % / 0.7467 % ||T1||/||T2|| : 10.9875 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 | | 0.261284 | | 2 1 | 2 5 | 62 | | 0.951398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021659 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042934 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036956 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1965 % Double Excitation Contribution (+/-): 0.6624 % / 10.1410 % ||T1||/||T2|| : 2.8734 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 | | 0.899144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.247510 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.068198 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.101458 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.068955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.188888 Printed all double excitations greater than 0.065737 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= 0.630595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235710 6.413992 2 0.448322 12.199462 3 0.630632 17.160380 Converged root to diff. -0.000038 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -120.655836316524429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3024 % Double Excitation Contribution (+/-): 0.0629 % / 0.6347 % ||T1||/||T2|| : 11.9309 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 | | 0.954508 | | 2 1 | 2 5 | 62 | | -0.269928 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028909 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044185 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025214 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1785 % Double Excitation Contribution (+/-): 0.0748 % / 0.7467 % ||T1||/||T2|| : 10.9876 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 | | 0.261267 | | 2 1 | 2 5 | 62 | | 0.951403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021658 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042934 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036955 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2647 % Double Excitation Contribution (+/-): 0.6620 % / 10.0733 % ||T1||/||T2|| : 2.8836 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 | | 0.899492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.246424 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.068221 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.101085 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.068745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.188960 Printed all double excitations greater than 0.065529 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= 0.448322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235703 6.413810 2 0.448364 12.200607 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -120.838104632218077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.0623 % / 0.6304 % ||T1||/||T2|| : 11.9731 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 | | 0.954560 | | 2 1 | 2 5 | 62 | | -0.269870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028735 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044041 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025155 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1846 % Double Excitation Contribution (+/-): 0.0741 % / 0.7413 % ||T1||/||T2|| : 11.0290 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 | | 0.261123 | | 2 1 | 2 5 | 62 | | 0.951488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021500 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042728 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036867 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018060 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235700 6.413720 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.050768825408952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3122 % Double Excitation Contribution (+/-): 0.0618 % / 0.6261 % ||T1||/||T2|| : 12.0159 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 | | 0.954617 | | 2 1 | 2 5 | 62 | | -0.269796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028562 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.043888 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025089 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016587 ******************************************************************************* -------------------------- 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= 0.645584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2746194298 7.4727748151 2 0.5401129357 14.6972206096 3 0.6408292015 17.4378496149 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.011849285200313 @@ 3 2 -120.746355779291434 @@ 3 3 -120.645639513478372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1493 % Double Excitation Contribution : 5.8507 % ||T1||/||T2|| : 4.0115 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 | | 0.967286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112766 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137950 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194061 Printed all double excitations greater than 0.048377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1045 % Double Excitation Contribution : 4.8955 % ||T1||/||T2|| : 4.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.968904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109216 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048284 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047965 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.063570 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047965 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0387 % Double Excitation Contribution : 8.9613 % ||T1||/||T2|| : 3.1873 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 | | 0.921538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.120198 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.065624 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.116658 | | 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.068469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.190828 Printed all double excitations greater than 0.059871 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= 0.640829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274620 7.472786 2 0.540116 14.697313 3 0.640836 17.438036 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -120.645632650105284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1493 % Double Excitation Contribution : 5.8507 % ||T1||/||T2|| : 4.0115 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 | | 0.967287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112764 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137949 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194061 Printed all double excitations greater than 0.048376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1046 % Double Excitation Contribution : 4.8954 % ||T1||/||T2|| : 4.4077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.968905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109212 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048283 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047964 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.063570 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047964 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195043 Printed all double excitations greater than 0.044251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0421 % Double Excitation Contribution : 8.9579 % ||T1||/||T2|| : 3.1880 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 | | 0.921557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.120182 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.065619 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.116617 | | 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.068458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059860 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= 0.540116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274638 7.473272 2 0.540191 14.699354 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -120.746277395881890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1751 % Double Excitation Contribution : 5.8249 % ||T1||/||T2|| : 4.0209 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 | | 0.967423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112302 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137683 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194088 Printed all double excitations greater than 0.048270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1504 % Double Excitation Contribution : 4.8496 % ||T1||/||T2|| : 4.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.969139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107852 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048032 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047755 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.063516 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047755 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195090 Printed all double excitations greater than 0.044044 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274687 7.474602 Converged root to diff. -0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.011782149680485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2315 % Double Excitation Contribution : 5.7685 % ||T1||/||T2|| : 4.0417 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 | | 0.967722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111321 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137089 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194146 Printed all double excitations greater than 0.048036 ******************************************************************************* -------------------------- 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= 0.639205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2357129102 6.4140745630 2 0.4483231221 12.1994927262 3 0.6305948408 17.1593584931 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.050755804764719 @@ 3 2 -120.838145592854048 @@ 3 3 -120.655873874202527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3023 % Double Excitation Contribution (+/-): 0.0629 % / 0.6348 % ||T1||/||T2|| : 11.9303 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 | | 0.954505 | | 3 1 | 2 5 | 62 | | -0.269937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028918 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044185 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025217 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1785 % Double Excitation Contribution (+/-): 0.0748 % / 0.7467 % ||T1||/||T2|| : 10.9875 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 | | 0.261284 | | 3 1 | 2 5 | 62 | | 0.951398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021659 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042934 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036956 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1965 % Double Excitation Contribution (+/-): 0.6624 % / 10.1410 % ||T1||/||T2|| : 2.8734 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 | | 0.899144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.247510 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.068198 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.101458 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.068955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.188888 Printed all double excitations greater than 0.065737 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= 0.630595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235710 6.413992 2 0.448322 12.199462 3 0.630632 17.160380 Converged root to diff. -0.000038 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -120.655836316524429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3024 % Double Excitation Contribution (+/-): 0.0629 % / 0.6347 % ||T1||/||T2|| : 11.9309 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 | | 0.954508 | | 3 1 | 2 5 | 62 | | -0.269928 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028909 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044185 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025214 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1785 % Double Excitation Contribution (+/-): 0.0748 % / 0.7467 % ||T1||/||T2|| : 10.9876 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 | | 0.261267 | | 3 1 | 2 5 | 62 | | 0.951403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021658 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042934 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036955 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2647 % Double Excitation Contribution (+/-): 0.6620 % / 10.0733 % ||T1||/||T2|| : 2.8836 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 | | 0.899492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.246424 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.068221 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.101085 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.068745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.188960 Printed all double excitations greater than 0.065529 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= 0.448322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235703 6.413810 2 0.448364 12.200607 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -120.838104632218091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3073 % Double Excitation Contribution (+/-): 0.0623 % / 0.6304 % ||T1||/||T2|| : 11.9731 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 | | 0.954560 | | 3 1 | 2 5 | 62 | | -0.269870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028735 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044041 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025155 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1846 % Double Excitation Contribution (+/-): 0.0741 % / 0.7413 % ||T1||/||T2|| : 11.0290 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 | | 0.261123 | | 3 1 | 2 5 | 62 | | 0.951488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021500 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042728 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036867 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018060 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235700 6.413720 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.050768825408952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3122 % Double Excitation Contribution (+/-): 0.0618 % / 0.6261 % ||T1||/||T2|| : 12.0159 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 | | 0.954617 | | 3 1 | 2 5 | 62 | | -0.269796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028562 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.043888 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025089 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016587 ******************************************************************************* -------------------------- 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= 0.908793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5599490398 15.2369884609 2 0.6713548107 18.2684936955 3 0.8590469632 23.3758569693 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.726519675142427 @@ 4 2 -120.615113904260454 @@ 4 3 -120.427421751799741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5610 % Double Excitation Contribution : 28.4390 % ||T1||/||T2|| : 1.5863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.844983 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.381447 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.215763 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.215763 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.115343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.169188 Printed all double excitations greater than 0.106656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0980 % Double Excitation Contribution : 78.9020 % ||T1||/||T2|| : 0.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | -0.453764 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.766942 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.248430 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.248429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.091865 Printed all double excitations greater than 0.177654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2408 % Double Excitation Contribution : 95.7592 % ||T1||/||T2|| : 0.2104 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 | | 0.063611 | | 3 2 | 1 1 | 31 | | 0.063618 | | 4 1 | 1 5 | 25 | | 0.162102 | | 4 1 | 3 5 | 27 | | 0.044055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.381992 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.538274 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.538208 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.355157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.041186 Printed all double excitations greater than 0.195713 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= 0.859047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560130 15.241914 2 0.672021 18.286617 3 0.859815 23.396743 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= 0.859815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560127 15.241841 2 0.672011 18.286343 3 0.859803 23.396428 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.426665782350128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7985 % Double Excitation Contribution : 28.2015 % ||T1||/||T2|| : 1.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.846388 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.379054 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.215144 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.215144 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.115432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.169468 Printed all double excitations greater than 0.106210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9122 % Double Excitation Contribution : 79.0878 % ||T1||/||T2|| : 0.5142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | -0.451670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.767373 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.249927 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.249932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.091460 Printed all double excitations greater than 0.177863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2370 % Double Excitation Contribution : 95.7630 % ||T1||/||T2|| : 0.2103 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 | | 0.063740 | | 3 2 | 1 1 | 31 | | 0.063753 | | 4 1 | 1 5 | 25 | | 0.161733 | | 4 1 | 3 5 | 27 | | 0.044137 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.383224 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.537615 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.537475 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.356208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.041168 Printed all double excitations greater than 0.195717 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= 0.672011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560741 15.258543 2 0.674299 18.348596 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= 0.674299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560734 15.258359 2 0.674273 18.347891 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -120.612196095946402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5978 % Double Excitation Contribution : 27.4022 % ||T1||/||T2|| : 1.6277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.851101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.370962 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.212993 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.212993 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.115723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.170409 Printed all double excitations greater than 0.104694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2896 % Double Excitation Contribution : 79.7104 % ||T1||/||T2|| : 0.5045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | -0.444580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.768805 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.254938 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.254939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.090088 Printed all double excitations greater than 0.178561 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561061 15.267258 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561061 15.267234 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -120.725408186393352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.0206 % Double Excitation Contribution : 26.9794 % ||T1||/||T2|| : 1.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.853583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.366681 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.211784 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.211784 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.115864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.170904 Printed all double excitations greater than 0.103883 ******************************************************************************* -------------------------- 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= 0.842149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5605493132 15.2533227292 2 0.6245786902 16.9956507073 3 0.7991336959 21.7455340343 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.725919401807133 @@ 4 2 -120.661890024813047 @@ 4 3 -120.487335019073200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1447 % Double Excitation Contribution (+/-): 0.0693 % / 0.7859 % ||T1||/||T2|| : 10.7668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.993809 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020895 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020895 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.036264 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040460 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.031095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5531 % Double Excitation Contribution (+/-): 0.1886 % / 98.2583 % ||T1||/||T2|| : 0.1256 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 | | -0.084444 | | 3 2 | 1 1 | 31 | | 0.084444 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.837570 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.342896 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.342896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.024925 Printed all double excitations greater than 0.198441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1886 % Double Excitation Contribution (+/-): 0.2234 % / 93.5879 % ||T1||/||T2|| : 0.2568 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 | | 0.141885 | | 3 2 | 1 1 | 31 | | 0.141885 | | 4 1 | 1 5 | 25 | | 0.134276 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.661948 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.661948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.049754 Printed all double excitations greater than 0.193713 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= 0.799134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560553 15.253421 2 0.625238 17.013603 3 0.799615 21.758635 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= 0.799615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560553 15.253424 2 0.625231 17.013410 3 0.799610 21.758499 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.486858562065663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1461 % Double Excitation Contribution (+/-): 0.0692 % / 0.7847 % ||T1||/||T2|| : 10.7755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.993816 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020849 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020849 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.036231 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040440 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.031084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5616 % Double Excitation Contribution (+/-): 0.1886 % / 98.2498 % ||T1||/||T2|| : 0.1260 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 | | -0.084669 | | 3 2 | 1 1 | 31 | | 0.084669 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.837056 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.343536 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.343536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.024993 Printed all double excitations greater than 0.198432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2050 % Double Excitation Contribution (+/-): 0.2229 % / 93.5722 % ||T1||/||T2|| : 0.2572 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 | | 0.142242 | | 3 2 | 1 1 | 31 | | 0.142242 | | 4 1 | 1 5 | 25 | | 0.134100 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.661908 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.661908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.049820 Printed all double excitations greater than 0.193696 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= 0.625231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560570 15.253888 2 0.627688 17.080264 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= 0.627688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560571 15.253902 2 0.627656 17.079402 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -120.658812223872019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1519 % Double Excitation Contribution (+/-): 0.0688 % / 0.7793 % ||T1||/||T2|| : 10.8123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.993844 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020749 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020749 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.036030 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040327 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.031015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5946 % Double Excitation Contribution (+/-): 0.1887 % / 98.2167 % ||T1||/||T2|| : 0.1273 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 | | -0.085535 | | 3 2 | 1 1 | 31 | | 0.085535 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.835119 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.345886 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.345886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.025256 Printed all double excitations greater than 0.198399 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560577 15.254073 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 -120.725891826714999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1535 % Double Excitation Contribution (+/-): 0.0686 % / 0.7779 % ||T1||/||T2|| : 10.8228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.993852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020709 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020709 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.035980 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040299 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.030998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018401 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -120.9188245959 Total MP2 energy: -121.2673602548 Total CC2 energy: -121.2688915534 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2745012 | 7.46956 | 60246.054 | 97.76 | | ^1A1 | 2 | 0.3833279 | 10.43088 | 84130.749 | 98.11 | | ^1A1 | 3 | 0.5883669 | 16.01028 | 129131.615 | 96.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2545655 | 6.92708 | 55870.660 | 99.52 | | ^3A1 | 2 | 0.3268919 | 8.89518 | 71744.484 | 99.69 | | ^3A1 | 3 | 0.5618646 | 15.28911 | 123315.024 | 99.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2784360 | 7.57663 | 61109.636 | 96.98 | | ^1B1 | 2 | 0.5437912 | 14.79731 | 119348.378 | 98.03 | | ^1B1 | 3 | 0.6366162 | 17.32321 | 139721.097 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2346719 | 6.38575 | 51504.532 | 99.65 | | ^3B1 | 2 | 0.4485368 | 12.20531 | 98442.457 | 99.63 | | ^3B1 | 3 | 0.6326706 | 17.21584 | 138855.156 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2784360 | 7.57663 | 61109.636 | 96.98 | | ^1B2 | 2 | 0.5437912 | 14.79731 | 119348.378 | 98.03 | | ^1B2 | 3 | 0.6366162 | 17.32321 | 139721.097 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2346719 | 6.38575 | 51504.532 | 99.65 | | ^3B2 | 2 | 0.4485368 | 12.20531 | 98442.457 | 99.63 | | ^3B2 | 3 | 0.6326706 | 17.21584 | 138855.156 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5883668 | 16.01027 | 129131.577 | 96.23 | | ^1A2 | 2 | 0.9555613 | 26.00215 | 209721.472 | 95.26 | | ^1A2 | 3 | 0.9781187 | 26.61596 | 214672.229 | 8.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5618639 | 15.28909 | 123314.867 | 99.67 | | ^3A2 | 2 | 0.9558897 | 26.01108 | 209793.547 | 98.33 | | ^3A2 | 3 | 0.9748961 | 26.52827 | 213964.967 | 20.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -120.9943903294 2 ^1A1 -120.8855636528 3 ^1A1 -120.6805246175 1 ^3A1 -121.0143260914 2 ^3A1 -120.9419996308 3 ^3A1 -120.7070269551 1 ^1B1 -120.9904555605 2 ^1B1 -120.7251003272 3 ^1B1 -120.6322753886 1 ^3B1 -121.0342196363 2 ^3B1 -120.8203547136 3 ^3B1 -120.6362209041 1 ^1B2 -120.9904555605 2 ^1B2 -120.7251003272 3 ^1B2 -120.6322753886 1 ^3B2 -121.0342196363 2 ^3B2 -120.8203547136 3 ^3B2 -120.6362209041 1 ^1A2 -120.6805247901 2 ^1A2 -120.3133302094 3 ^1A2 -120.2907728986 1 ^3A2 -120.7070276705 2 ^3A2 -120.3130018114 3 ^3A2 -120.2939954223 Total SCF energy: -120.9188245959 Total RSTAR energy: -121.2688915534 Total CCSD energy: -121.2794073231 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2736948 | 7.44762 | 60069.074 | 96.47 | | ^1A1 | 2 | 0.3790909 | 10.31559 | 83200.829 | 96.37 | | ^1A1 | 3 | 0.5690370 | 15.48428 | 124889.186 | 86.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2552005 | 6.94436 | 56010.039 | 99.28 | | ^3A1 | 2 | 0.3279748 | 8.92465 | 71982.146 | 99.48 | | ^3A1 | 3 | 0.5603755 | 15.24859 | 122988.213 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2752102 | 7.48885 | 60401.650 | 94.88 | | ^1B1 | 2 | 0.5414883 | 14.73465 | 118842.954 | 96.18 | | ^1B1 | 3 | 0.6455840 | 17.56723 | 141689.303 | 94.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2351004 | 6.39741 | 51598.578 | 99.39 | | ^3B1 | 2 | 0.4481897 | 12.19586 | 98366.272 | 99.30 | | ^3B1 | 3 | 0.6392048 | 17.39365 | 140289.238 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2752102 | 7.48885 | 60401.650 | 94.88 | | ^1B2 | 2 | 0.5414883 | 14.73465 | 118842.954 | 96.18 | | ^1B2 | 3 | 0.6455840 | 17.56723 | 141689.303 | 94.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2351004 | 6.39741 | 51598.578 | 99.39 | | ^3B2 | 2 | 0.4481897 | 12.19586 | 98366.272 | 99.30 | | ^3B2 | 3 | 0.6392048 | 17.39365 | 140289.238 | 97.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5690374 | 15.48430 | 124889.271 | 82.87 | | ^1A2 | 2 | 0.7135030 | 19.41540 | 156595.805 | 12.24 | | ^1A2 | 3 | 0.9087928 | 24.72951 | 199456.965 | 5.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5603749 | 15.24858 | 122988.068 | 99.27 | | ^3A2 | 2 | 0.6732608 | 18.32036 | 147763.656 | 2.28 | | ^3A2 | 3 | 0.8421492 | 22.91604 | 184830.378 | 8.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.0057124816 2 ^1A1 -120.9003164506 3 ^1A1 -120.7103703189 1 ^3A1 -121.0242068059 2 ^3A1 -120.9514325294 3 ^3A1 -120.7190317894 1 ^1B1 -121.0041971523 2 ^1B1 -120.7379189754 3 ^1B1 -120.6338233524 1 ^3B1 -121.0443068996 2 ^3B1 -120.8312176058 3 ^3B1 -120.6402025171 1 ^1B2 -121.0041971523 2 ^1B2 -120.7379189754 3 ^1B2 -120.6338233524 1 ^3B2 -121.0443068996 2 ^3B2 -120.8312176058 3 ^3B2 -120.6402025171 1 ^1A2 -120.7103699298 2 ^1A2 -120.5659043304 3 ^1A2 -120.3706145115 1 ^3A2 -120.7190324485 2 ^3A2 -120.6061465621 3 ^3A2 -120.4372581496 Total SCF energy: -120.9188245959 Total RSTAR energy: -121.2794073231 Total CC3 energy: -121.2864687150 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2732505 | 7.43552 | 59971.549 | 95.89 | | ^1A1 | 2 | 0.3779086 | 10.28342 | 82941.343 | 96.01 | | ^1A1 | 3 | 0.5610534 | 15.26704 | 123136.997 | 78.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2554130 | 6.95014 | 56056.666 | 99.17 | | ^3A1 | 2 | 0.3288314 | 8.94796 | 72170.142 | 99.41 | | ^3A1 | 3 | 0.5605793 | 15.25414 | 123032.939 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2746866 | 7.47460 | 60286.732 | 94.23 | | ^1B1 | 2 | 0.5401913 | 14.69935 | 118558.290 | 95.15 | | ^1B1 | 3 | 0.6408361 | 17.43804 | 140647.258 | 91.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2356999 | 6.41372 | 51730.146 | 99.31 | | ^3B1 | 2 | 0.4483641 | 12.20061 | 98404.541 | 99.18 | | ^3B1 | 3 | 0.6306324 | 17.16038 | 138407.812 | 89.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2746866 | 7.47460 | 60286.732 | 94.23 | | ^1B2 | 2 | 0.5401913 | 14.69935 | 118558.290 | 95.15 | | ^1B2 | 3 | 0.6408361 | 17.43804 | 140647.258 | 91.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2356999 | 6.41372 | 51730.146 | 99.31 | | ^3B2 | 2 | 0.4483641 | 12.20061 | 98404.541 | 99.18 | | ^3B2 | 3 | 0.6306324 | 17.16038 | 138407.812 | 89.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5610605 | 15.26723 | 123138.552 | 73.02 | | ^1A2 | 2 | 0.6742726 | 18.34789 | 147985.733 | 20.29 | | ^1A2 | 3 | 0.8598029 | 23.39643 | 188704.930 | 4.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5605769 | 15.25407 | 123032.405 | 99.15 | | ^3A2 | 2 | 0.6276565 | 17.07940 | 137754.676 | 1.59 | | ^3A2 | 3 | 0.7996102 | 21.75850 | 175494.142 | 6.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.0132182318 2 ^1A1 -120.9085601443 3 ^1A1 -120.7254152706 1 ^3A1 -121.0310557480 2 ^3A1 -120.9576373490 3 ^3A1 -120.7258893936 1 ^1B1 -121.0117821497 2 ^1B1 -120.7462773959 3 ^1B1 -120.6456326501 1 ^3B1 -121.0507688254 2 ^3B1 -120.8381046322 3 ^3B1 -120.6558363165 1 ^1B2 -121.0117821497 2 ^1B2 -120.7462773959 3 ^1B2 -120.6456326501 1 ^3B2 -121.0507688254 2 ^3B2 -120.8381046322 3 ^3B2 -120.6558363165 1 ^1A2 -120.7254081864 2 ^1A2 -120.6121960959 3 ^1A2 -120.4266657824 1 ^3A2 -120.7258918267 2 ^3A2 -120.6588122239 3 ^3A2 -120.4868585621 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 21405.055 2150.760 Date and time (Linux) : Wed Oct 9 16:15:46 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 56 minutes 46 seconds Total wall time used in DALTON: 35 minutes 51 seconds Date and time (Linux) : Wed Oct 9 16:15:46 2019 Host name : nazare066.cluster