************************************************************************ *************** 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 15:39:58 2019 Host name : nazare065.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 1.200 ******************************************************************* *********** 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 0.44025908 Isotope 1 5 : 0.00000000 0.00000000 -0.75974092 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 -0.7597409172 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4402590828 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.810664 0.000000 1.000000 0.000000 IC 2.810664 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179807.69 MHz ( 5.997739 cm-1) @ Nuclear repulsion energy : 37.500000000000 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 0.16362716 0.41589873 1.38728882 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 0.64 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.20 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 -26.396559 -7.903953 -1.761153 -0.722407 -0.299380 -0.101648 Huckel EWMO eigenvalues for symmetry : 2 -0.858140 -0.181760 Huckel EWMO eigenvalues for symmetry : 3 -0.858140 -0.181760 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:39:59 2019 Host name : nazare065.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 -120.773396835 6.34D+00 -1.21D+02 5 1 1 0 Virial theorem: -V/T = 1.942743 @ MULPOP B -0.23; F 0.23; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -121.782294727 1.92D+00 -1.01D+00 5 1 1 0 Virial theorem: -V/T = 1.903481 @ MULPOP B -0.91; F 0.91; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -121.872704593 3.95D-01 -9.04D-02 5 1 1 0 Virial theorem: -V/T = 1.929075 @ MULPOP B -1.04; F 1.04; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -121.880382632 8.64D-02 -7.68D-03 5 1 1 0 Virial theorem: -V/T = 1.925696 @ MULPOP B -1.01; F 1.01; ----------------------------------------------------------------------------- @ 5 -121.881066916 1.89D-02 -6.84D-04 5 1 1 0 Virial theorem: -V/T = 1.926003 @ MULPOP B -1.03; F 1.03; ----------------------------------------------------------------------------- @ 6 -121.881129505 4.65D-03 -6.26D-05 5 1 1 0 Virial theorem: -V/T = 1.925973 @ MULPOP B -1.04; F 1.04; ----------------------------------------------------------------------------- @ 7 -121.881132948 8.41D-04 -3.44D-06 5 1 1 0 Virial theorem: -V/T = 1.925996 @ MULPOP B -1.04; F 1.04; ----------------------------------------------------------------------------- @ 8 -121.881133086 1.07D-04 -1.37D-07 5 1 1 0 Virial theorem: -V/T = 1.925991 @ MULPOP B -1.04; F 1.04; ----------------------------------------------------------------------------- @ 9 -121.881133087 1.22D-05 -1.53D-09 5 1 1 0 Virial theorem: -V/T = 1.925991 @ MULPOP B -1.04; F 1.04; ----------------------------------------------------------------------------- @ 10 -121.881133087 1.30D-06 -1.47D-11 5 1 1 0 Virial theorem: -V/T = 1.925991 @ MULPOP B -1.04; F 1.04; ----------------------------------------------------------------------------- @ 11 -121.881133087 3.05D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -121.881133087299 3.05D-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 -26.51357610 -7.84802517 -1.89099591 -0.94069236 -0.34373043 0.13990736 0.24666826 0.54811948 0.55679792 0.73596537 0.94376487 0.98096797 1.69350642 1.73761119 2.03311091 2.03902661 2.40197135 2.85535412 3.19193500 3.21272685 3.87584459 4.80203861 6.71478293 7.17506851 7.38713442 2 B1 -1.15422722 0.14817317 0.46010904 0.66506526 0.91215285 1.30206612 1.93488256 2.14675470 2.33819294 2.93414143 3.61291059 6.26578631 7.26059953 8.28783238 8.98483523 10.84892363 3 B2 -1.15422722 0.14817317 0.46010904 0.66506526 0.91215285 1.30206612 1.93488256 2.14675470 2.33819294 2.93414143 3.61291059 6.26578631 7.26059953 8.28783238 8.98483523 10.84892363 4 A2 0.54811948 1.73761119 2.03311091 3.21272685 7.38713442 9.27208411 E(LUMO) : 0.13990736 au (symmetry 1) - E(HOMO) : -0.34373043 au (symmetry 1) ------------------------------------------ gap : 0.48363779 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.394 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -121.881133087299 @ Nuclear repulsion: 37.500000000000 @ Electronic energy: -159.381133087299 @ Final gradient norm: 0.000000305149 Date and time (Linux) : Wed Oct 9 15:39:59 2019 Host name : nazare065.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 -0.0034 -0.9962 0.0599 -0.0166 -0.0027 -0.0263 -0.1042 2 B :s -0.0110 -0.0776 -0.8678 0.8624 -0.6636 -0.0089 -0.0951 3 B :s 0.0005 -0.0167 0.0939 -0.1200 0.0255 0.7870 0.4062 4 B :s 0.0055 0.0371 0.3324 -0.3735 -0.3297 -2.9105 -3.2635 5 B :pz 0.0051 -0.1340 -0.7518 1.0265 0.6553 -0.3392 -0.3432 6 B :pz -0.0076 0.0850 0.3168 -0.4273 -0.2198 0.7229 -0.6813 7 B :pz -0.0016 0.0459 0.2682 -0.3695 -0.0975 -0.8832 1.2045 8 B :dxx -0.0004 -0.0003 0.0055 0.0052 0.0008 0.0649 0.1198 9 B :dyy -0.0004 -0.0003 0.0055 0.0052 0.0008 0.0649 0.1198 10 B :dzz 0.0009 -0.0156 -0.0492 0.0672 0.0304 0.0648 0.0953 11 B :dxx -0.0003 0.0005 0.0256 -0.0220 0.0041 0.4921 0.6269 12 B :dyy -0.0003 0.0005 0.0256 -0.0220 0.0041 0.4921 0.6269 13 B :dzz -0.0006 -0.0005 0.0040 0.0082 0.0307 0.4204 0.7168 14 B :fxxz 0.0001 -0.0059 -0.0203 0.0304 0.0087 -0.0669 0.0450 15 B :fyyz 0.0001 -0.0059 -0.0203 0.0304 0.0087 -0.0669 0.0450 16 B :fzzz 0.0006 -0.0071 -0.0255 0.0346 0.0136 -0.0785 0.0623 17 F :s -0.9947 0.0376 0.0389 -0.0426 -0.0093 -0.0091 0.0139 18 F :s 0.0108 -0.0015 -0.9088 -0.1806 0.1552 0.0948 -0.0665 19 F :s -0.0107 0.0040 0.0161 -0.0204 -0.0088 -0.0309 0.0534 20 F :s 0.0139 0.0412 0.5726 -0.6937 0.0442 0.4651 0.1442 21 F :pz 0.0110 0.1076 0.2320 -1.1685 -0.0192 0.1425 0.0299 22 F :pz -0.0075 -0.0634 -0.0790 0.1448 0.0293 0.1170 -0.1547 23 F :pz -0.0059 -0.0524 -0.1846 0.2806 0.0891 0.0649 -0.4794 26 F :dzz -0.0020 -0.0109 -0.0105 0.0148 0.0083 0.0004 -0.0017 27 F :dxx -0.0033 0.0107 0.0106 -0.0271 -0.0169 -0.0085 0.0337 28 F :dyy -0.0033 0.0107 0.0106 -0.0271 -0.0169 -0.0085 0.0337 29 F :dzz -0.0029 0.0044 -0.0102 -0.0028 0.0039 -0.0469 0.0741 32 F :fzzz 0.0003 0.0047 0.0078 -0.0121 -0.0030 -0.0032 0.0028 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 -0.0578 0.0709 -0.3764 -0.1633 -0.0716 -0.0000 2 B :s -0.0000 -0.5765 0.7031 -1.7880 -1.2032 0.2989 -0.0000 3 B :s 0.0000 1.2823 -1.9699 0.7905 -0.8444 4.3767 0.0000 4 B :s 0.0000 -1.1101 3.7820 -1.0177 -0.4115 -2.1017 -0.0000 5 B :pz 0.0000 -0.2699 0.1502 1.9714 0.1700 -0.8655 0.0000 6 B :pz -0.0000 1.9248 -3.8648 -7.0054 0.5776 7.1691 -0.0000 7 B :pz -0.0000 -0.5205 0.2719 -0.3959 0.8772 -0.2676 -0.0000 8 B :dxx -0.0222 0.0002 -0.2491 0.1978 -0.0130 -0.0090 0.2966 9 B :dyy 0.0222 0.0002 -0.2491 0.1978 -0.0130 -0.0090 -0.2966 10 B :dzz 0.0000 -0.0070 -0.3456 0.0192 0.2310 0.5687 0.0000 11 B :dxx 0.5068 0.6843 -1.0010 0.8113 0.2968 0.8770 -0.2019 12 B :dyy -0.5068 0.6843 -1.0010 0.8113 0.2968 0.8770 0.2019 13 B :dzz -0.0000 -0.2629 -2.2632 -0.8668 1.3485 1.0282 0.0000 14 B :fxxz 0.0246 -0.1471 0.1850 0.4091 0.0367 -0.6005 0.3861 15 B :fyyz -0.0246 -0.1471 0.1850 0.4091 0.0367 -0.6005 -0.3861 16 B :fzzz 0.0000 -0.2391 0.1125 0.3139 0.1770 -0.6998 0.0000 17 F :s -0.0000 -0.0765 0.0600 0.1542 -0.0516 -0.1936 -0.0000 18 F :s -0.0000 -0.4163 0.4010 0.6749 0.0829 -0.2685 -0.0000 19 F :s -0.0000 0.0868 0.0685 0.2131 0.4744 0.5092 0.0000 20 F :s 0.0000 -0.1700 3.4741 1.5982 -3.2530 -7.6334 -0.0000 21 F :pz -0.0000 0.0662 0.3034 -0.0719 0.3342 -0.5051 -0.0000 22 F :pz 0.0000 0.6018 -0.1659 -0.6279 -0.0089 1.7947 0.0000 23 F :pz 0.0000 0.3980 0.6951 3.2895 -3.0412 0.6105 0.0000 24 F :dxx 0.0076 0.0134 0.0074 0.0003 0.0535 0.0543 0.0235 25 F :dyy -0.0076 0.0134 0.0074 0.0003 0.0535 0.0543 -0.0235 26 F :dzz -0.0000 0.0128 -0.0113 0.0163 0.0322 0.0831 0.0000 27 F :dxx 0.0104 0.1062 0.0245 0.1115 0.3144 0.5112 0.0463 28 F :dyy -0.0104 0.1062 0.0245 0.1115 0.3144 0.5112 -0.0463 29 F :dzz -0.0000 -0.0426 -0.0099 0.0895 0.5352 0.2381 -0.0000 30 F :fxxz -0.0047 -0.0185 -0.0074 0.0200 -0.0126 -0.0387 0.0134 31 F :fyyz 0.0047 -0.0185 -0.0074 0.0200 -0.0126 -0.0387 -0.0134 32 F :fzzz -0.0000 -0.0168 0.0162 0.0444 -0.0185 -0.0547 0.0000 Orbital 15 8 B :dxx 0.4113 9 B :dyy -0.4113 11 B :dxx -0.2501 12 B :dyy 0.2501 14 B :fxxz -0.3572 15 B :fyyz 0.3572 27 F :dxx 0.1448 28 F :dyy -0.1448 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px 0.7541 -0.1819 -0.4102 0.5369 1.7859 -1.8965 0.0000 2 B :px -0.4069 0.7868 -1.6716 -4.8157 0.1111 7.1658 -0.0000 3 B :px -0.2503 -1.2017 0.8198 0.5479 0.0482 0.1828 -0.0000 4 B :dxz 0.0840 0.0861 -0.1321 -0.2475 0.0666 0.9139 -0.0000 5 B :dxz 0.0032 -0.0241 0.5639 -1.8512 1.8405 1.2032 -0.0000 6 B :fxxx 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 -0.2043 7 B :fxyy 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 0.6130 8 B :fxzz 0.0292 -0.0446 0.1215 0.0441 0.2565 -0.1343 -0.0000 9 F :px 0.9958 0.2630 0.2354 0.2971 -0.0894 0.5873 -0.0000 10 F :px -0.1896 -0.1716 0.1425 0.6161 0.7600 -0.3389 0.0000 11 F :px -0.1613 0.0300 0.2111 2.3064 -4.0692 -4.1222 0.0000 12 F :dxz -0.0328 -0.0066 0.0139 -0.0016 -0.0359 -0.0142 -0.0000 13 F :dxz -0.0190 0.0394 -0.0684 -0.2031 -0.0762 0.5841 -0.0000 14 F :fxxx 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 0.0010 15 F :fxyy 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 -0.0030 16 F :fxzz 0.0240 0.0094 0.0069 -0.0110 -0.0473 -0.0406 0.0000 Orbital 8 9 10 11 1 B :px -0.5497 0.5612 0.4572 4.5053 2 B :px -1.6078 4.4741 -0.7312 0.5176 3 B :px 0.1007 -0.9004 -0.0071 -1.4765 4 B :dxz 0.3036 0.3448 1.3597 1.4432 5 B :dxz -1.4989 0.0391 0.3648 0.9755 6 B :fxxx 0.1255 -0.7947 0.0668 -0.1566 7 B :fxyy 0.1255 -0.7947 0.0668 -0.1566 8 B :fxzz -0.7905 -0.5508 1.0878 0.3116 9 F :px -0.3703 0.3677 -0.1498 -2.2415 10 F :px 0.6110 -1.2974 -1.6502 2.0273 11 F :px 2.8118 -0.0191 -0.7628 -2.7980 12 F :dxz -0.0234 -0.0489 -0.0061 0.0013 13 F :dxz -0.1211 0.0171 -0.6887 1.3547 14 F :fxxx -0.0180 0.0616 0.0327 -0.2206 15 F :fxyy -0.0180 0.0616 0.0327 -0.2206 16 F :fxzz -0.0269 0.0673 0.0274 -0.2649 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py 0.7541 -0.1819 -0.4102 0.5369 1.7859 -1.8965 0.0000 2 B :py -0.4069 0.7868 -1.6716 -4.8157 0.1111 7.1658 -0.0000 3 B :py -0.2503 -1.2017 0.8198 0.5479 0.0482 0.1828 -0.0000 4 B :dyz 0.0840 0.0861 -0.1321 -0.2475 0.0666 0.9139 -0.0000 5 B :dyz 0.0032 -0.0241 0.5639 -1.8512 1.8405 1.2032 -0.0000 6 B :fxxy 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 0.6130 7 B :fyyy 0.0081 -0.0676 0.1054 0.2490 0.1848 -0.4312 -0.2043 8 B :fyzz 0.0292 -0.0446 0.1215 0.0441 0.2565 -0.1343 -0.0000 9 F :py 0.9958 0.2630 0.2354 0.2971 -0.0894 0.5873 -0.0000 10 F :py -0.1896 -0.1716 0.1425 0.6161 0.7600 -0.3389 0.0000 11 F :py -0.1613 0.0300 0.2111 2.3064 -4.0692 -4.1222 0.0000 12 F :dyz -0.0328 -0.0066 0.0139 -0.0016 -0.0359 -0.0142 -0.0000 13 F :dyz -0.0190 0.0394 -0.0684 -0.2031 -0.0762 0.5841 -0.0000 14 F :fxxy 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 -0.0030 15 F :fyyy 0.0088 0.0088 -0.0024 -0.0255 -0.0561 -0.0074 0.0010 16 F :fyzz 0.0240 0.0094 0.0069 -0.0110 -0.0473 -0.0406 0.0000 Orbital 8 9 10 11 1 B :py -0.5497 0.5612 0.4572 4.5053 2 B :py -1.6078 4.4741 -0.7312 0.5176 3 B :py 0.1007 -0.9004 -0.0071 -1.4765 4 B :dyz 0.3036 0.3448 1.3597 1.4432 5 B :dyz -1.4989 0.0391 0.3648 0.9755 6 B :fxxy 0.1255 -0.7947 0.0668 -0.1566 7 B :fyyy 0.1255 -0.7947 0.0668 -0.1566 8 B :fyzz -0.7905 -0.5508 1.0878 0.3116 9 F :py -0.3703 0.3677 -0.1498 -2.2415 10 F :py 0.6110 -1.2974 -1.6502 2.0273 11 F :py 2.8118 -0.0191 -0.7628 -2.7980 12 F :dyz -0.0234 -0.0489 -0.0061 0.0013 13 F :dyz -0.1211 0.0171 -0.6887 1.3547 14 F :fxxy -0.0180 0.0616 0.0327 -0.2206 15 F :fyyy -0.0180 0.0616 0.0327 -0.2206 16 F :fyzz -0.0269 0.0673 0.0274 -0.2649 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0445 0.5931 0.8226 1.1830 0.5206 0.5567 2 B :dxy -1.0137 -0.4039 -0.5002 -0.0387 -0.1604 0.0457 3 B :fxyz -0.0491 0.7722 -0.7145 1.0321 0.1874 0.4517 4 F :dxy -0.0151 0.0471 -0.0036 0.0155 -0.3611 1.1681 5 F :dxy -0.0209 0.0926 0.2896 -1.7605 -0.1638 -1.2182 6 F :fxyz 0.0094 0.0267 -0.0181 0.0205 1.0098 0.4391 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 15:39:59 2019 Host name : nazare065.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 : -122.2260169078181349 Iter. 1: Coupled cluster CC2 energy : -122.2259971741351734 Iter. 2: Coupled cluster CC2 energy : -122.2274584719960444 Iter. 3: Coupled cluster CC2 energy : -122.2275910582717842 Iter. 4: Coupled cluster CC2 energy : -122.2275413787574365 Iter. 5: Coupled cluster CC2 energy : -122.2275374623441024 Iter. 6: Coupled cluster CC2 energy : -122.2275397034695033 Iter. 7: Coupled cluster CC2 energy : -122.2275396291863530 Iter. 8: Coupled cluster CC2 energy : -122.2275395685543486 Iter. 9: Coupled cluster CC2 energy : -122.2275395853389455 Iter. 10: Coupled cluster CC2 energy : -122.2275395887579634 CC2 energy converged to within 0.10D-07 is -122.227539588758 Final 2-norm of the CC vector function: 1.88100923D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.8811330873 Total MP2 energy: -122.2260169078 Total CC2 energy: -122.2275395888 +--------------------------------------------+ ! 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 0.2822586078 7.6806474232 2 0.3852614272 10.4834967155 3 0.5906089269 16.0712864289 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.945280980967468 @@ 1 2 -121.842278161607226 @@ 1 3 -121.636930661814290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6840 % Double Excitation Contribution : 2.3160 % ||T1||/||T2|| : 6.4944 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 | | 0.982193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.070620 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.065946 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.048686 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.031850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197670 Printed all double excitations greater than 0.030437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1381 % Double Excitation Contribution : 1.8619 % ||T1||/||T2|| : 7.2601 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 | | 0.984076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.034377 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.088540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8037 % Double Excitation Contribution : 3.1963 % ||T1||/||T2|| : 5.5033 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 | | 0.983248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.055473 | | 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | -0.040830 | | 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | 0.069439 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.053088 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.052680 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.053088 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.052680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.196778 Printed all double excitations greater than 0.035756 -------------------------- 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 0.2606726000 7.0932622703 2 0.3283627074 8.9352037905 3 0.5638685807 15.3436445930 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.966866988806913 @@ 1 2 -121.899176881388200 @@ 1 3 -121.663671008069741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5135 % Double Excitation Contribution (+/-): 0.0861 % / 0.4004 % ||T1||/||T2|| : 14.3014 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 | | 0.970849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.031611 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.027848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6965 % Double Excitation Contribution (+/-): 0.0443 % / 0.2592 % ||T1||/||T2|| : 18.1251 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 | | 0.975617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026061 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.012999 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.013348 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.011539 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.014081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199696 Printed all double excitations greater than 0.011018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6652 % Double Excitation Contribution (+/-): 0.0544 % / 0.2804 % ||T1||/||T2|| : 17.2537 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 | | 0.996019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.018800 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.021282 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | 0.018291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011572 ******************************************************************************* -------------------------- 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 0.2819281553 7.6716553539 2 0.5261482417 14.3172219569 3 0.7115294851 19.3617021964 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.945611433442707 @@ 2 2 -121.701391347035269 @@ 2 3 -121.516010103634414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9508 % Double Excitation Contribution : 3.0492 % ||T1||/||T2|| : 5.6387 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 | | 0.981898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.080636 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.092942 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9638 % Double Excitation Contribution : 2.0362 % ||T1||/||T2|| : 6.9362 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 | | 0.982089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053309 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.038137 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.036377 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.036377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6189 % Double Excitation Contribution : 4.3811 % ||T1||/||T2|| : 4.6717 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 | | 0.740886 | | 2 1 | 3 5 | 63 | | -0.610805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.076701 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.049441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041862 ******************************************************************************* -------------------------- 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 0.2321129613 6.3161149695 2 0.4344923464 11.8231381741 3 0.7038022411 19.1514331896 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.995426627479858 @@ 2 2 -121.793047242359364 @@ 2 3 -121.523737347687131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6601 % Double Excitation Contribution (+/-): 0.0516 % / 0.2883 % ||T1||/||T2|| : 17.1242 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 | | 0.943611 | | 2 1 | 2 5 | 62 | | 0.315963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.017379 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026713 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.016006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199660 Printed all double excitations greater than 0.011659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6175 % Double Excitation Contribution (+/-): 0.0637 % / 0.3188 % ||T1||/||T2|| : 16.1388 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 | | -0.308737 | | 2 1 | 2 5 | 62 | | 0.940116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.014812 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020962 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.020636 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.015839 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.012487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199617 Printed all double excitations greater than 0.012369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0524 % Double Excitation Contribution (+/-): 0.2522 % / 0.6954 % ||T1||/||T2|| : 10.2241 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 | | 0.604501 | | 2 1 | 3 5 | 63 | | -0.763184 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.021063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019469 ******************************************************************************* -------------------------- 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 0.2819281553 7.6716553539 2 0.5261482417 14.3172219569 3 0.7115294851 19.3617021964 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.945611433442707 @@ 3 2 -121.701391347035283 @@ 3 3 -121.516010103634414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9508 % Double Excitation Contribution : 3.0492 % ||T1||/||T2|| : 5.6387 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 | | 0.981898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.080636 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.092942 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9638 % Double Excitation Contribution : 2.0362 % ||T1||/||T2|| : 6.9362 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 | | 0.982089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053309 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.038137 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.036377 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.036377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197953 Printed all double excitations greater than 0.028539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6189 % Double Excitation Contribution : 4.3811 % ||T1||/||T2|| : 4.6717 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 | | 0.740886 | | 3 1 | 3 5 | 63 | | -0.610805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.076701 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.049441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041862 ******************************************************************************* -------------------------- 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 0.2321129613 6.3161149695 2 0.4344923464 11.8231381741 3 0.7038022411 19.1514331896 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.995426627479858 @@ 3 2 -121.793047242359378 @@ 3 3 -121.523737347687131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6601 % Double Excitation Contribution (+/-): 0.0516 % / 0.2883 % ||T1||/||T2|| : 17.1242 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 | | 0.943611 | | 3 1 | 2 5 | 62 | | 0.315963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.017379 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.026713 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.016006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199660 Printed all double excitations greater than 0.011659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6175 % Double Excitation Contribution (+/-): 0.0637 % / 0.3188 % ||T1||/||T2|| : 16.1388 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 | | -0.308737 | | 3 1 | 2 5 | 62 | | 0.940116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.014812 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020962 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.020636 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.015839 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.012487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199617 Printed all double excitations greater than 0.012369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0524 % Double Excitation Contribution (+/-): 0.2522 % / 0.6954 % ||T1||/||T2|| : 10.2241 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 | | 0.604501 | | 3 1 | 3 5 | 63 | | -0.763184 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.021063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019469 ******************************************************************************* -------------------------- 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 0.5906088473 16.0712842616 2 0.9509303623 25.8761314442 3 0.9580036195 26.0686045637 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.636930741461697 @@ 4 2 -121.276609226502629 @@ 4 3 -121.269535969297010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0969 % Double Excitation Contribution : 3.9031 % ||T1||/||T2|| : 4.9619 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 | | 0.979652 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.105791 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.052487 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.052487 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.053522 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.055266 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.040677 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.069186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.196058 Printed all double excitations greater than 0.039513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9872 % Double Excitation Contribution : 17.0128 % ||T1||/||T2|| : 2.2086 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 | | 0.622628 | | 3 2 | 1 1 | 31 | | 0.622620 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.363677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.182195 Printed all double excitations greater than 0.082493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7427 % Double Excitation Contribution : 4.2573 % ||T1||/||T2|| : 4.7423 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 | | 0.666748 | | 3 2 | 1 1 | 31 | | -0.666786 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.048214 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.048206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041267 ******************************************************************************* -------------------------- 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 0.5638686677 15.3436469606 2 0.9476727172 25.7874864129 3 0.9516131970 25.8947123227 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.663670921064252 @@ 4 2 -121.279866871561595 @@ 4 3 -121.275926391763107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6652 % Double Excitation Contribution (+/-): 0.0544 % / 0.2804 % ||T1||/||T2|| : 17.2545 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 | | 0.996019 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.018791 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.021278 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.018291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 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 : 25.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5546 % Double Excitation Contribution (+/-): 0.4381 % / 1.0073 % ||T1||/||T2|| : 8.2574 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 | | 0.666890 | | 3 2 | 1 1 | 31 | | 0.666953 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 4 1 4 3 | 49 31 | (-) 3289 | 0.005165 | | 3 2 1 1 | 2 1 5 3 | 62 31 | (-) 3302 | 0.005085 | | 3 2 1 1 | 1 4 3 4 | 31 49 | (-) 5215 | -0.005165 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.019297 | | 3 2 1 1 | 1 2 3 5 | 31 62 | (-) 6619 | -0.005084 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.019285 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.005626 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.005187 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.005533 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.006505 | | 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | 0.006360 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006561 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.009400 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.007560 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.009399 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.007561 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006561 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.005624 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.005187 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.006504 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.005533 | | 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | 0.006360 | | 4 1 1 1 | 4 3 5 4 | 28 84 | (+) 16672 | 0.005253 | | 4 1 1 1 | 4 3 5 4 | 28 84 | (-) 16672 | -0.005575 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.005062 | | 4 1 1 1 | 5 4 1 4 | 5 85 | (+) 16709 | 0.006952 | | 4 1 1 1 | 5 4 1 4 | 5 85 | (-) 16709 | -0.007547 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.018332 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.023513 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.006029 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.007249 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.009640 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.013318 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.008135 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.010211 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013038 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.006159 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.008617 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.013937 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.015411 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006461 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.007046 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | 0.010338 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.010188 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | -0.006376 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | 0.006102 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.006040 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.007346 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.011680 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.012807 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.007948 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.008614 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | -0.009943 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | 0.010271 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | 0.004823 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | -0.005160 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.011939 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.013345 | | 4 1 1 1 | 2 18 4 5 | 20 126 | (+) 19184 | 0.006951 | | 4 1 1 1 | 2 18 4 5 | 20 126 | (-) 19184 | -0.007547 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013036 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.008615 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.015409 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.007046 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.010188 | | 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | 0.006101 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.014767 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.009857 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.017051 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.008040 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.011996 | | 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | 0.006978 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.006041 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.007346 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006461 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | -0.006394 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | 0.007129 | | 3 1 2 1 | 13 17 1 5 | 43 125 | (+) 19147 | 0.005253 | | 3 1 2 1 | 13 17 1 5 | 43 125 | (-) 19147 | -0.005575 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.005062 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.018329 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.023509 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.006029 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.007250 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.009639 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.013317 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.008134 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.010210 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.013935 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.011680 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.012807 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.007949 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.008615 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | -0.009945 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | 0.010273 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | 0.004824 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | -0.005161 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.011941 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.013347 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.014769 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.009859 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.017053 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.008041 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.011997 | | 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | 0.006979 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | -0.006394 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | 0.007128 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.006158 | | 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | -0.010338 | | 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | 0.006375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.004809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5583 % Double Excitation Contribution (+/-): 0.4458 % / 5.9959 % ||T1||/||T2|| : 3.8110 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 | | 0.659428 | | 3 2 | 1 1 | 31 | | -0.659605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.222183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.193451 Printed all double excitations greater than 0.050761 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 : -122.2275395887579634 Iter. 1: Coupled cluster CCSD energy : -122.2343979321029224 Iter. 2: Coupled cluster CCSD energy : -122.2388066049193185 Iter. 3: Coupled cluster CCSD energy : -122.2384892397966070 Iter. 4: Coupled cluster CCSD energy : -122.2383990626305206 Iter. 5: Coupled cluster CCSD energy : -122.2384060448153491 Iter. 6: Coupled cluster CCSD energy : -122.2384050762471190 Iter. 7: Coupled cluster CCSD energy : -122.2384049366672514 Iter. 8: Coupled cluster CCSD energy : -122.2384050189740918 Iter. 9: Coupled cluster CCSD energy : -122.2384050213324116 CCSD energy converged to within 0.10D-07 is -122.238405021332 Final 2-norm of the CC vector function: 1.28962481D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.8811330873 Total RSTAR energy: -122.2275395888 Total CCSD energy: -122.2384050213 +--------------------------------------------+ ! 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 0.2812079428 7.6520573747 2 0.3809117034 10.3651347101 3 0.5678880300 15.4530193723 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.957197078522086 @@ 1 2 -121.857493317976605 @@ 1 3 -121.670516991343803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3002 % Double Excitation Contribution : 3.6998 % ||T1||/||T2|| : 5.1018 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 | | 0.975315 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.081639 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.092634 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.077570 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.041997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196265 Printed all double excitations greater than 0.038470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3426 % Double Excitation Contribution : 3.6574 % ||T1||/||T2|| : 5.1324 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 | | 0.975386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058462 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.126928 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196309 Printed all double excitations greater than 0.038249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9187 % Double Excitation Contribution : 16.0813 % ||T1||/||T2|| : 2.2844 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 | | 0.915032 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.148662 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.200958 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.148662 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.200958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.183214 Printed all double excitations greater than 0.080203 -------------------------- 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 0.2612812548 7.1098246107 2 0.3296223284 8.9694798234 3 0.5623717470 15.3029136766 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.977123766550690 @@ 1 2 -121.908782692891208 @@ 1 3 -121.676033274327821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2540 % Double Excitation Contribution (+/-): 0.0863 % / 0.6597 % ||T1||/||T2|| : 11.5350 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 | | 0.972002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.043235 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.036062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4687 % Double Excitation Contribution (+/-): 0.0426 % / 0.4887 % ||T1||/||T2|| : 13.6828 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 | | 0.977329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038193 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.021423 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018626 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.016798 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.017867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2467 % Double Excitation Contribution (+/-): 0.0594 % / 0.6938 % ||T1||/||T2|| : 11.4785 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 | | 0.994095 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.033581 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.038167 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | 0.031573 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.018204 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.018204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017358 ******************************************************************************* -------------------------- 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 0.2785370633 7.5793790451 2 0.5238753941 14.2553746262 3 0.6925096879 18.8441471878 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.959867958072081 @@ 2 2 -121.714529627261925 @@ 2 3 -121.545895333387904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7611 % Double Excitation Contribution : 5.2389 % ||T1||/||T2|| : 4.2530 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 | | 0.970607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101373 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.129898 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.086361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194691 Printed all double excitations greater than 0.045777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9781 % Double Excitation Contribution : 4.0219 % ||T1||/||T2|| : 4.8851 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 | | 0.972042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076017 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.064167 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.042382 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.061220 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.042382 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.061220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0968 % Double Excitation Contribution : 25.9032 % ||T1||/||T2|| : 1.6913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | -0.851947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.210049 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.309684 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.158529 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.202584 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.123006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.172159 Printed all double excitations greater than 0.101790 ******************************************************************************* -------------------------- 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 0.2328026859 6.3348833312 2 0.4340956698 11.8123440561 3 0.6949447897 18.9104096760 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.005602335430126 @@ 2 2 -121.804309351483340 @@ 2 3 -121.543460231678338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3998 % Double Excitation Contribution (+/-): 0.0512 % / 0.5490 % ||T1||/||T2|| : 12.8688 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 | | 0.944017 | | 2 1 | 2 5 | 62 | | 0.310460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026630 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.040152 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.024916 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.016923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2628 % Double Excitation Contribution (+/-): 0.0652 % / 0.6720 % ||T1||/||T2|| : 11.6035 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 | | -0.299590 | | 2 1 | 2 5 | 62 | | 0.941337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021060 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038508 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034962 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.026194 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.017973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2673 % Double Excitation Contribution (+/-): 0.1853 % / 18.5474 % ||T1||/||T2|| : 2.0829 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 | | 0.474702 | | 2 1 | 3 5 | 63 | | -0.743917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.335966 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.116564 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.188606 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.097271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.180297 Printed all double excitations greater than 0.086563 ******************************************************************************* -------------------------- 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 0.2785370633 7.5793790451 2 0.5238753941 14.2553746262 3 0.6925096879 18.8441471878 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.959867958072081 @@ 3 2 -121.714529627261911 @@ 3 3 -121.545895333387833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7611 % Double Excitation Contribution : 5.2389 % ||T1||/||T2|| : 4.2530 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 | | 0.970607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101373 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.129898 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.086361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.194691 Printed all double excitations greater than 0.045777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9781 % Double Excitation Contribution : 4.0219 % ||T1||/||T2|| : 4.8851 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 | | 0.972042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076017 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.064167 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.042382 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.061220 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.042382 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.061220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195937 Printed all double excitations greater than 0.040109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0968 % Double Excitation Contribution : 25.9032 % ||T1||/||T2|| : 1.6913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | -0.851947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.210049 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.309684 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.158529 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.202584 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.123006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.172159 Printed all double excitations greater than 0.101790 ******************************************************************************* -------------------------- 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 0.2328026859 6.3348833312 2 0.4340956698 11.8123440561 3 0.6949447897 18.9104096760 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.005602335430112 @@ 3 2 -121.804309351483340 @@ 3 3 -121.543460231678296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3998 % Double Excitation Contribution (+/-): 0.0512 % / 0.5490 % ||T1||/||T2|| : 12.8688 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 | | 0.944017 | | 3 1 | 2 5 | 62 | | 0.310460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026630 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.040152 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.024916 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.016923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2628 % Double Excitation Contribution (+/-): 0.0652 % / 0.6720 % ||T1||/||T2|| : 11.6035 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 | | -0.299590 | | 3 1 | 2 5 | 62 | | 0.941337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021060 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038508 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034962 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.026194 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.017973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2673 % Double Excitation Contribution (+/-): 0.1853 % / 18.5474 % ||T1||/||T2|| : 2.0829 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 | | 0.474702 | | 3 1 | 3 5 | 63 | | -0.743917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.335966 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.116564 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.188606 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.097271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.180297 Printed all double excitations greater than 0.086563 ******************************************************************************* -------------------------- 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 0.5678884786 15.4530315807 2 0.7070337960 19.2393682732 3 0.8139043118 22.1474629381 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.670516542690706 @@ 4 2 -121.531371225300703 @@ 4 3 -121.424500709549406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7288 % Double Excitation Contribution : 20.2712 % ||T1||/||T2|| : 1.9832 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 | | 0.891898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.289794 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.195885 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.195885 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.125619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.178582 Printed all double excitations greater than 0.090047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7980 % Double Excitation Contribution : 84.2020 % ||T1||/||T2|| : 0.4332 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 | | 0.382088 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.757279 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.329032 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.329032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.079493 Printed all double excitations greater than 0.183523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4382 % Double Excitation Contribution : 97.5618 % ||T1||/||T2|| : 0.1581 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 | | -0.109049 | | 3 2 | 1 1 | 31 | | 0.109049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.684608 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.684608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.031229 Printed all double excitations greater than 0.197547 ******************************************************************************* -------------------------- 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 0.5623713283 15.3029022837 2 0.6621908598 18.0191299058 3 0.8212930233 22.3485200059 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.676033693008748 @@ 4 2 -121.576214161553622 @@ 4 3 -121.417111998034414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2467 % Double Excitation Contribution (+/-): 0.0594 % / 0.6939 % ||T1||/||T2|| : 11.4780 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 | | 0.994095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.018206 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.018206 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.033582 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.038171 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.031579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6073 % Double Excitation Contribution (+/-): 0.1949 % / 96.1978 % ||T1||/||T2|| : 0.1935 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 | | -0.127257 | | 2 3 | 2 1 | 47 | | -0.039927 | | 3 2 | 1 1 | 31 | | 0.127257 | | 3 2 | 2 1 | 32 | | 0.039927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.786599 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.394842 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.394842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.037986 Printed all double excitations greater than 0.196360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7644 % Double Excitation Contribution (+/-): 0.2190 % / 87.0166 % ||T1||/||T2|| : 0.3825 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 | | -0.234926 | | 3 2 | 1 1 | 31 | | -0.234926 | | 4 1 | 1 5 | 25 | | 0.111693 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.642814 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.642814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.071455 Printed all double excitations greater than 0.186800 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 : -122.2384050213324116 Iter. 1: Coupled cluster CC3 energy : -122.2453986638447816 Iter. 2: Coupled cluster CC3 energy : -122.2455047275309710 Iter. 3: Coupled cluster CC3 energy : -122.2456730490992811 Iter. 4: Coupled cluster CC3 energy : -122.2456911532451755 Iter. 5: Coupled cluster CC3 energy : -122.2456855718638451 Iter. 6: Coupled cluster CC3 energy : -122.2456856506548917 Iter. 7: Coupled cluster CC3 energy : -122.2456858454264363 Iter. 8: Coupled cluster CC3 energy : -122.2456857886338781 Iter. 9: Coupled cluster CC3 energy : -122.2456857946271924 CC3 energy converged to within 0.10D-07 is -122.245685794627 Final 2-norm of the CC vector function: 3.22219238D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.8811330873 Total RSTAR energy: -122.2384050213 Total CC3 energy: -122.2456857946 +--------------------------------------------+ ! 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= 0.567888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2804046170 7.6301977674 2 0.3796502222 10.3308080613 3 0.5584253743 15.1955274132 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.965281177627716 @@ 1 2 -121.866035572442058 @@ 1 3 -121.687260420307140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6533 % Double Excitation Contribution : 4.3467 % ||T1||/||T2|| : 4.6911 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 | | 0.971978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.092188 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098850 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082649 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9827 % Double Excitation Contribution : 4.0173 % ||T1||/||T2|| : 4.8880 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 | | 0.973855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061721 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.132621 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.046290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195942 Printed all double excitations greater than 0.040086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9728 % Double Excitation Contribution : 25.0272 % ||T1||/||T2|| : 1.7308 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 | | 0.864525 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.204419 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.252491 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.204419 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.252491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.173174 Printed all double excitations greater than 0.100054 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= 0.558425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280405 7.630217 2 0.379651 10.330840 3 0.558446 15.196079 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -121.687240133941742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6533 % Double Excitation Contribution : 4.3467 % ||T1||/||T2|| : 4.6911 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 | | 0.971978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.092188 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098851 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082649 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9827 % Double Excitation Contribution : 4.0173 % ||T1||/||T2|| : 4.8880 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 | | 0.973855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061721 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.132620 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.046290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195942 Printed all double excitations greater than 0.040086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9728 % Double Excitation Contribution : 25.0272 % ||T1||/||T2|| : 1.7308 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 | | 0.864525 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.204419 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.252491 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.204419 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.252491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.173174 Printed all double excitations greater than 0.100054 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= 0.379651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280486 7.632420 2 0.379718 10.332660 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.865967523270413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6937 % Double Excitation Contribution : 4.3063 % ||T1||/||T2|| : 4.7140 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 | | 0.972192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091453 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098449 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082349 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0008 % Double Excitation Contribution : 3.9992 % ||T1||/||T2|| : 4.8995 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 | | 0.973940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061540 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.132316 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.046253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195960 Printed all double excitations greater than 0.039996 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280527 7.633535 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.965158539127330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7124 % Double Excitation Contribution : 4.2876 % ||T1||/||T2|| : 4.7247 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 | | 0.972290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091110 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098263 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082217 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.045992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041413 -------------------------- 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= 0.562372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2611303784 7.1057190553 2 0.3303486519 8.9892440907 3 0.5624065261 15.3038600638 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.984555416234812 @@ 1 2 -121.915337142706306 @@ 1 3 -121.683279268528992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1369 % Double Excitation Contribution (+/-): 0.1016 % / 0.7615 % ||T1||/||T2|| : 10.7173 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 | | 0.971553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046794 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.038267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3963 % Double Excitation Contribution (+/-): 0.0504 % / 0.5533 % ||T1||/||T2|| : 12.8316 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 | | 0.978222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041514 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.022287 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019794 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.017018 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.017886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1274 % Double Excitation Contribution (+/-): 0.0675 % / 0.8051 % ||T1||/||T2|| : 10.6582 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 | | 0.993532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.037126 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.040222 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | 0.033015 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.021462 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018683 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= 0.562407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261130 7.105719 2 0.330349 8.989244 3 0.562407 15.303860 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 -121.683279265759111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1369 % Double Excitation Contribution (+/-): 0.1016 % / 0.7615 % ||T1||/||T2|| : 10.7173 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 | | 0.971553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046794 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.038267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3963 % Double Excitation Contribution (+/-): 0.0504 % / 0.5533 % ||T1||/||T2|| : 12.8316 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 | | 0.978222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041514 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.022287 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019794 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.017018 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.017886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1274 % Double Excitation Contribution (+/-): 0.0675 % / 0.8051 % ||T1||/||T2|| : 10.6582 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 | | 0.993532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.037126 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.040222 | | 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | 0.033015 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.021462 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018683 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= 0.330349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261193 7.107426 2 0.330339 8.988970 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.915347223183559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1446 % Double Excitation Contribution (+/-): 0.1007 % / 0.7547 % ||T1||/||T2|| : 10.7659 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 | | 0.971609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046520 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.038116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4009 % Double Excitation Contribution (+/-): 0.0499 % / 0.5492 % ||T1||/||T2|| : 12.8813 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 | | 0.978173 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041270 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.022238 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019728 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.017011 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.017891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015480 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261212 7.107928 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.984474228652829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1465 % Double Excitation Contribution (+/-): 0.1004 % / 0.7531 % ||T1||/||T2|| : 10.7780 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 | | 0.971623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046457 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.038080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018477 ******************************************************************************* -------------------------- 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= 0.692510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2777105279 7.5568878725 2 0.5224462766 14.2164863617 3 0.6708091973 18.2536467984 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.967975266777160 @@ 2 2 -121.723239518025267 @@ 2 3 -121.574876597358951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0319 % Double Excitation Contribution : 5.9681 % ||T1||/||T2|| : 3.9693 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 | | 0.966792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.113394 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137317 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.193940 Printed all double excitations greater than 0.048859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0077 % Double Excitation Contribution : 4.9923 % ||T1||/||T2|| : 4.3625 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 | | 0.967218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100553 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073887 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047440 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.064221 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047440 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194944 Printed all double excitations greater than 0.044687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7497 % Double Excitation Contribution : 69.2503 % ||T1||/||T2|| : 0.6664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | -0.536769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.595771 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.269374 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.427865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.110905 Printed all double excitations greater than 0.166433 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= 0.670809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277719 7.557109 2 0.522466 14.217027 3 0.671055 18.260328 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= 0.671055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277719 7.557107 2 0.522466 14.217022 3 0.671052 18.260253 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.574633818213158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0373 % Double Excitation Contribution : 5.9627 % ||T1||/||T2|| : 3.9713 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 | | 0.966820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.113293 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137263 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.193946 Printed all double excitations greater than 0.048837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0153 % Double Excitation Contribution : 4.9847 % ||T1||/||T2|| : 4.3659 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 | | 0.967257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100324 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073821 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047417 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.064213 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047417 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0912 % Double Excitation Contribution : 68.9088 % ||T1||/||T2|| : 0.6717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | -0.540008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.593285 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.270293 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.426420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.111519 Printed all double excitations greater than 0.166023 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= 0.522466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277771 7.558526 2 0.522592 14.220450 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= 0.522592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277771 7.558525 2 0.522592 14.220447 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -121.723093961811458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0732 % Double Excitation Contribution : 5.9268 % ||T1||/||T2|| : 3.9840 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 | | 0.967010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112630 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136907 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0688 % Double Excitation Contribution : 4.9312 % ||T1||/||T2|| : 4.3908 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 | | 0.967531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.098838 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073329 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047168 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.064126 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047168 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044413 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277854 7.560793 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.967831758024630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1237 % Double Excitation Contribution : 5.8763 % ||T1||/||T2|| : 4.0022 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 | | 0.967280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111713 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136415 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.089759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194035 Printed all double excitations greater than 0.048482 ******************************************************************************* -------------------------- 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= 0.694945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2331915925 6.3454660167 2 0.4340692035 11.8116238712 3 0.6538184912 17.7913061682 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.012494202175603 @@ 2 2 -121.811616591087798 @@ 2 3 -121.591867303405479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3182 % Double Excitation Contribution (+/-): 0.0596 % / 0.6222 % ||T1||/||T2|| : 12.0698 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 | | 0.943776 | | 2 1 | 2 5 | 62 | | 0.309641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029623 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042423 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026161 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1454 % Double Excitation Contribution (+/-): 0.0758 % / 0.7788 % ||T1||/||T2|| : 10.7708 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 | | -0.299230 | | 2 1 | 2 5 | 62 | | 0.940767 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023104 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043375 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036749 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027727 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1255 % Double Excitation Contribution (+/-): 0.2596 % / 83.6149 % ||T1||/||T2|| : 0.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.121125 | | 2 1 | 1 4 | 46 | | 0.272120 | | 2 1 | 1 5 | 61 | | -0.106083 | | 2 1 | 3 5 | 63 | | -0.221327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.767501 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.390042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.080313 Printed all double excitations greater than 0.183166 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= 0.653818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233189 6.345392 2 0.434082 11.811985 3 0.654463 17.808839 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= 0.654463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233189 6.345394 2 0.434082 11.811985 3 0.654454 17.808607 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.591231520868519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3189 % Double Excitation Contribution (+/-): 0.0595 % / 0.6216 % ||T1||/||T2|| : 12.0753 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 | | 0.943781 | | 2 1 | 2 5 | 62 | | 0.309635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029579 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042408 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026144 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1465 % Double Excitation Contribution (+/-): 0.0757 % / 0.7777 % ||T1||/||T2|| : 10.7783 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 | | -0.299186 | | 2 1 | 2 5 | 62 | | 0.940790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023080 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043332 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036735 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027710 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4146 % Double Excitation Contribution (+/-): 0.2599 % / 83.3256 % ||T1||/||T2|| : 0.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.121229 | | 2 1 | 1 4 | 46 | | 0.274781 | | 2 1 | 1 5 | 61 | | -0.105926 | | 2 1 | 3 5 | 63 | | -0.224178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.765489 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.389924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.081030 Printed all double excitations greater than 0.182850 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= 0.434082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233224 6.346344 2 0.434154 11.813925 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -121.811532040874809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3245 % Double Excitation Contribution (+/-): 0.0589 % / 0.6166 % ||T1||/||T2|| : 12.1259 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 | | 0.943845 | | 2 1 | 2 5 | 62 | | 0.309566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029364 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042233 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026076 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1536 % Double Excitation Contribution (+/-): 0.0751 % / 0.7713 % ||T1||/||T2|| : 10.8234 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 | | -0.299019 | | 2 1 | 2 5 | 62 | | 0.940893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022902 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043083 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036643 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027641 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018400 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233252 6.347101 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.012434101582372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3287 % Double Excitation Contribution (+/-): 0.0585 % / 0.6127 % ||T1||/||T2|| : 12.1643 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 | | 0.943896 | | 2 1 | 2 5 | 62 | | 0.309506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029188 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042103 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026013 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016386 ******************************************************************************* -------------------------- 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= 0.692510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2777105279 7.5568878725 2 0.5224462766 14.2164863617 3 0.6708091973 18.2536467984 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.967975266777145 @@ 3 2 -121.723239518025224 @@ 3 3 -121.574876597358823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0319 % Double Excitation Contribution : 5.9681 % ||T1||/||T2|| : 3.9693 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 | | 0.966792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.113394 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137317 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.193940 Printed all double excitations greater than 0.048859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0077 % Double Excitation Contribution : 4.9923 % ||T1||/||T2|| : 4.3625 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 | | 0.967218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100553 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073887 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047440 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.064221 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047440 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194944 Printed all double excitations greater than 0.044687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7497 % Double Excitation Contribution : 69.2503 % ||T1||/||T2|| : 0.6664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | -0.536769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.595771 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.269374 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.427865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.110905 Printed all double excitations greater than 0.166433 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= 0.670809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277719 7.557109 2 0.522466 14.217027 3 0.671055 18.260328 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= 0.671055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277719 7.557107 2 0.522466 14.217022 3 0.671052 18.260253 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.574633818213030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0373 % Double Excitation Contribution : 5.9627 % ||T1||/||T2|| : 3.9713 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 | | 0.966820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.113293 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137263 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.193946 Printed all double excitations greater than 0.048837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0153 % Double Excitation Contribution : 4.9847 % ||T1||/||T2|| : 4.3659 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 | | 0.967257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100324 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073821 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047417 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.064213 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047417 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0912 % Double Excitation Contribution : 68.9088 % ||T1||/||T2|| : 0.6717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | -0.540008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.593285 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.270293 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.426420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.111519 Printed all double excitations greater than 0.166023 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= 0.522466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277771 7.558526 2 0.522592 14.220450 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= 0.522592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277771 7.558525 2 0.522592 14.220447 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -121.723093961811415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0732 % Double Excitation Contribution : 5.9268 % ||T1||/||T2|| : 3.9840 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 | | 0.967010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112630 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136907 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0688 % Double Excitation Contribution : 4.9312 % ||T1||/||T2|| : 4.3908 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 | | 0.967531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.098838 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073329 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047168 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.064126 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047168 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | -0.064126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044413 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277854 7.560793 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.967831758024616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1237 % Double Excitation Contribution : 5.8763 % ||T1||/||T2|| : 4.0022 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 | | 0.967280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111713 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.136415 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.089759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194035 Printed all double excitations greater than 0.048482 ******************************************************************************* -------------------------- 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= 0.694945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2331915925 6.3454660167 2 0.4340692035 11.8116238712 3 0.6538184912 17.7913061682 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.012494202175603 @@ 3 2 -121.811616591087770 @@ 3 3 -121.591867303405479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3182 % Double Excitation Contribution (+/-): 0.0596 % / 0.6222 % ||T1||/||T2|| : 12.0698 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 | | 0.943776 | | 3 1 | 2 5 | 62 | | 0.309641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029623 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042423 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026161 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1454 % Double Excitation Contribution (+/-): 0.0758 % / 0.7788 % ||T1||/||T2|| : 10.7708 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 | | -0.299230 | | 3 1 | 2 5 | 62 | | 0.940767 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023104 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043375 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036749 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027727 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1255 % Double Excitation Contribution (+/-): 0.2596 % / 83.6149 % ||T1||/||T2|| : 0.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.121125 | | 3 1 | 1 4 | 46 | | 0.272120 | | 3 1 | 1 5 | 61 | | -0.106083 | | 3 1 | 3 5 | 63 | | -0.221327 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.767501 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.390042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.080313 Printed all double excitations greater than 0.183166 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= 0.653818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233189 6.345392 2 0.434082 11.811985 3 0.654463 17.808839 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= 0.654463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233189 6.345394 2 0.434082 11.811985 3 0.654454 17.808607 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.591231520868519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3189 % Double Excitation Contribution (+/-): 0.0595 % / 0.6216 % ||T1||/||T2|| : 12.0753 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 | | 0.943781 | | 3 1 | 2 5 | 62 | | 0.309635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029579 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042408 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026144 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1465 % Double Excitation Contribution (+/-): 0.0757 % / 0.7777 % ||T1||/||T2|| : 10.7783 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 | | -0.299186 | | 3 1 | 2 5 | 62 | | 0.940790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023080 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043332 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036735 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027710 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4146 % Double Excitation Contribution (+/-): 0.2599 % / 83.3256 % ||T1||/||T2|| : 0.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.121229 | | 3 1 | 1 4 | 46 | | 0.274781 | | 3 1 | 1 5 | 61 | | -0.105926 | | 3 1 | 3 5 | 63 | | -0.224178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.765489 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.389924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.081030 Printed all double excitations greater than 0.182850 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= 0.434082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233224 6.346344 2 0.434154 11.813925 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -121.811532040874781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3245 % Double Excitation Contribution (+/-): 0.0589 % / 0.6166 % ||T1||/||T2|| : 12.1259 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 | | 0.943845 | | 3 1 | 2 5 | 62 | | 0.309566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029364 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042233 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026076 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1536 % Double Excitation Contribution (+/-): 0.0751 % / 0.7713 % ||T1||/||T2|| : 10.8234 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 | | -0.299019 | | 3 1 | 2 5 | 62 | | 0.940893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022902 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043083 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036643 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.027641 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.018771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018400 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233252 6.347101 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.012434101582372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3287 % Double Excitation Contribution (+/-): 0.0585 % / 0.6127 % ||T1||/||T2|| : 12.1643 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 | | 0.943896 | | 3 1 | 2 5 | 62 | | 0.309506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029188 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.042103 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.026013 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.017786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016386 ******************************************************************************* -------------------------- 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= 0.813904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5575671600 15.1721742150 2 0.6704974976 18.2451650189 3 0.7729025745 21.0317489119 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.688118634577847 @@ 4 2 -121.575188297030678 @@ 4 3 -121.472783220117464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5489 % Double Excitation Contribution : 32.4511 % ||T1||/||T2|| : 1.4428 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 | | 0.820573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.400336 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.244423 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.244423 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.133229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.164376 Printed all double excitations greater than 0.113932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3484 % Double Excitation Contribution : 74.6516 % ||T1||/||T2|| : 0.5827 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 | | 0.495773 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.727509 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.276277 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.276277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.100694 Printed all double excitations greater than 0.172802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4237 % Double Excitation Contribution : 98.5763 % ||T1||/||T2|| : 0.1202 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 | | -0.082845 | | 3 2 | 1 1 | 31 | | 0.082845 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.686168 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.686168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.023864 Printed all double excitations greater than 0.198571 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= 0.772903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557722 15.176389 2 0.670931 18.256974 3 0.773337 21.043580 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= 0.773337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557720 15.176346 2 0.670927 18.256851 3 0.773333 21.043457 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.472352947390249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.7322 % Double Excitation Contribution : 32.2678 % ||T1||/||T2|| : 1.4488 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 | | 0.821692 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.398658 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.243906 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.243906 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.133278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.164599 Printed all double excitations greater than 0.113609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2071 % Double Excitation Contribution : 74.7929 % ||T1||/||T2|| : 0.5805 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 | | 0.494304 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.727783 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.277351 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.277351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.100413 Printed all double excitations greater than 0.172966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4281 % Double Excitation Contribution : 98.5719 % ||T1||/||T2|| : 0.1204 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 | | -0.082975 | | 3 2 | 1 1 | 31 | | 0.082975 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.686159 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.686159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.023901 Printed all double excitations greater than 0.198567 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= 0.670927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558086 15.186280 2 0.671957 18.284868 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= 0.671957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558082 15.186185 2 0.671947 18.284597 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.573739189908466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.1639 % Double Excitation Contribution : 31.8361 % ||T1||/||T2|| : 1.4632 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 | | 0.824321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.394719 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.242667 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.242667 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.133364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.165123 Printed all double excitations greater than 0.112847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8773 % Double Excitation Contribution : 75.1227 % ||T1||/||T2|| : 0.5755 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 | | 0.490848 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.728440 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.279812 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.279812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.099754 Printed all double excitations greater than 0.173347 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558456 15.196350 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558454 15.196318 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 -121.687231363828218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6051 % Double Excitation Contribution : 31.3949 % ||T1||/||T2|| : 1.4783 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 | | 0.826999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.390678 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.241370 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.241370 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.133444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.165656 Printed all double excitations greater than 0.112062 ******************************************************************************* -------------------------- 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= 0.821293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5623447709 15.3021796199 2 0.6166513208 16.7799360147 3 0.7809717181 21.2513214772 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.683341023709090 @@ 4 2 -121.629034473797333 @@ 4 3 -121.464714076569535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1183 % Double Excitation Contribution (+/-): 0.0681 % / 0.8136 % ||T1||/||T2|| : 10.6028 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 | | 0.993490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.021717 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.021717 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.037414 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040369 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.033109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4748 % Double Excitation Contribution (+/-): 0.2151 % / 97.3100 % ||T1||/||T2|| : 0.1593 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 | | -0.105392 | | 2 3 | 2 1 | 47 | | -0.032509 | | 3 2 | 1 1 | 31 | | 0.105392 | | 3 2 | 2 1 | 32 | | 0.032509 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.804266 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.380461 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.380461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.031463 Printed all double excitations greater than 0.197510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4581 % Double Excitation Contribution (+/-): 0.2455 % / 91.2964 % ||T1||/||T2|| : 0.3040 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 | | -0.178564 | | 3 2 | 1 1 | 31 | | -0.178564 | | 4 1 | 1 5 | 25 | | 0.130728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.657284 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.657284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.058166 Printed all double excitations greater than 0.191355 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= 0.780972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562342 15.302105 2 0.617200 16.794869 3 0.781390 21.262713 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= 0.781390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562342 15.302105 2 0.617195 16.794721 3 0.781386 21.262606 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.464299387074902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1188 % Double Excitation Contribution (+/-): 0.0681 % / 0.8131 % ||T1||/||T2|| : 10.6057 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 | | 0.993492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.021674 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.021674 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.037409 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040365 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.033108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4860 % Double Excitation Contribution (+/-): 0.2150 % / 97.2990 % ||T1||/||T2|| : 0.1597 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 | | -0.105628 | | 2 3 | 2 1 | 47 | | -0.032599 | | 3 2 | 1 1 | 31 | | 0.105628 | | 3 2 | 2 1 | 32 | | 0.032599 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.803779 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.380919 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.380919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.031534 Printed all double excitations greater than 0.197498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4846 % Double Excitation Contribution (+/-): 0.2449 % / 91.2705 % ||T1||/||T2|| : 0.3045 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 | | -0.178984 | | 3 2 | 1 1 | 31 | | -0.178984 | | 4 1 | 1 5 | 25 | | 0.130566 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.657192 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.657192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.058257 Printed all double excitations greater than 0.191327 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= 0.617195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562391 15.303446 2 0.619265 16.851053 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= 0.619265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562391 15.303450 2 0.619241 16.850404 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.626444824305310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1248 % Double Excitation Contribution (+/-): 0.0676 % / 0.8075 % ||T1||/||T2|| : 10.6426 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 | | 0.993521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.021586 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.021586 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.037192 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040256 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.033036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5290 % Double Excitation Contribution (+/-): 0.2146 % / 97.2564 % ||T1||/||T2|| : 0.1611 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 | | -0.106510 | | 2 3 | 2 1 | 47 | | -0.033001 | | 3 2 | 1 1 | 31 | | 0.106510 | | 3 2 | 2 1 | 32 | | 0.033001 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.801860 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.382661 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.382661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.031806 Printed all double excitations greater than 0.197455 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562404 15.303800 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -121.683281482898551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1263 % Double Excitation Contribution (+/-): 0.0675 % / 0.8062 % ||T1||/||T2|| : 10.6515 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 | | 0.993528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.021550 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.021550 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.037144 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040232 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.033019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018695 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -121.8811330873 Total MP2 energy: -122.2260169078 Total CC2 energy: -122.2275395888 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2822586 | 7.68065 | 61948.603 | 97.68 | | ^1A1 | 2 | 0.3852614 | 10.48350 | 84555.109 | 98.14 | | ^1A1 | 3 | 0.5906089 | 16.07129 | 129623.675 | 96.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2606726 | 7.09326 | 57211.022 | 99.51 | | ^3A1 | 2 | 0.3283627 | 8.93520 | 72067.283 | 99.70 | | ^3A1 | 3 | 0.5638686 | 15.34364 | 123754.848 | 99.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2819282 | 7.67166 | 61876.077 | 96.95 | | ^1B1 | 2 | 0.5261482 | 14.31722 | 115476.190 | 97.96 | | ^1B1 | 3 | 0.7115295 | 19.36170 | 156162.670 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2321130 | 6.31611 | 50942.906 | 99.66 | | ^3B1 | 2 | 0.4344923 | 11.82314 | 95360.047 | 99.62 | | ^3B1 | 3 | 0.7038022 | 19.15143 | 154466.736 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2819282 | 7.67166 | 61876.077 | 96.95 | | ^1B2 | 2 | 0.5261482 | 14.31722 | 115476.190 | 97.96 | | ^1B2 | 3 | 0.7115295 | 19.36170 | 156162.670 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2321130 | 6.31611 | 50942.906 | 99.66 | | ^3B2 | 2 | 0.4344923 | 11.82314 | 95360.047 | 99.62 | | ^3B2 | 3 | 0.7038022 | 19.15143 | 154466.736 | 99.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5906088 | 16.07128 | 129623.658 | 96.10 | | ^1A2 | 2 | 0.9509304 | 25.87613 | 208705.089 | 82.99 | | ^1A2 | 3 | 0.9580036 | 26.06860 | 210257.489 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5638687 | 15.34365 | 123754.867 | 99.67 | | ^3A2 | 2 | 0.9476727 | 25.78749 | 207990.118 | 98.55 | | ^3A2 | 3 | 0.9516132 | 25.89471 | 208854.954 | 93.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.9452809810 2 ^1A1 -121.8422781616 3 ^1A1 -121.6369306618 1 ^3A1 -121.9668669888 2 ^3A1 -121.8991768814 3 ^3A1 -121.6636710081 1 ^1B1 -121.9456114334 2 ^1B1 -121.7013913470 3 ^1B1 -121.5160101036 1 ^3B1 -121.9954266275 2 ^3B1 -121.7930472424 3 ^3B1 -121.5237373477 1 ^1B2 -121.9456114334 2 ^1B2 -121.7013913470 3 ^1B2 -121.5160101036 1 ^3B2 -121.9954266275 2 ^3B2 -121.7930472424 3 ^3B2 -121.5237373477 1 ^1A2 -121.6369307415 2 ^1A2 -121.2766092265 3 ^1A2 -121.2695359693 1 ^3A2 -121.6636709211 2 ^3A2 -121.2798668716 3 ^3A2 -121.2759263918 Total SCF energy: -121.8811330873 Total RSTAR energy: -122.2275395888 Total CCSD energy: -122.2384050213 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2812079 | 7.65206 | 61718.009 | 96.30 | | ^1A1 | 2 | 0.3809117 | 10.36513 | 83600.455 | 96.34 | | ^1A1 | 3 | 0.5678880 | 15.45302 | 124637.015 | 83.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2612813 | 7.10982 | 57344.607 | 99.25 | | ^3A1 | 2 | 0.3296223 | 8.96948 | 72343.738 | 99.47 | | ^3A1 | 3 | 0.5623717 | 15.30291 | 123426.331 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2785371 | 7.57938 | 61131.819 | 94.76 | | ^1B1 | 2 | 0.5238754 | 14.25537 | 114977.358 | 95.98 | | ^1B1 | 3 | 0.6925097 | 18.84415 | 151988.307 | 74.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2328027 | 6.33488 | 51094.283 | 99.40 | | ^3B1 | 2 | 0.4340957 | 11.81234 | 95272.986 | 99.26 | | ^3B1 | 3 | 0.6949448 | 18.91041 | 152522.750 | 81.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2785371 | 7.57938 | 61131.819 | 94.76 | | ^1B2 | 2 | 0.5238754 | 14.25537 | 114977.358 | 95.98 | | ^1B2 | 3 | 0.6925097 | 18.84415 | 151988.307 | 74.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2328027 | 6.33488 | 51094.283 | 99.40 | | ^3B2 | 2 | 0.4340957 | 11.81234 | 95272.986 | 99.26 | | ^3B2 | 3 | 0.6949448 | 18.91041 | 152522.750 | 81.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5678885 | 15.45303 | 124637.113 | 79.73 | | ^1A2 | 2 | 0.7070338 | 19.23937 | 155175.980 | 15.80 | | ^1A2 | 3 | 0.8139043 | 22.14746 | 178631.347 | 2.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5623713 | 15.30290 | 123426.239 | 99.25 | | ^3A2 | 2 | 0.6621909 | 18.01913 | 145334.094 | 3.61 | | ^3A2 | 3 | 0.8212930 | 22.34852 | 180252.982 | 12.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.9571970785 2 ^1A1 -121.8574933180 3 ^1A1 -121.6705169913 1 ^3A1 -121.9771237666 2 ^3A1 -121.9087826929 3 ^3A1 -121.6760332743 1 ^1B1 -121.9598679581 2 ^1B1 -121.7145296273 3 ^1B1 -121.5458953334 1 ^3B1 -122.0056023354 2 ^3B1 -121.8043093515 3 ^3B1 -121.5434602317 1 ^1B2 -121.9598679581 2 ^1B2 -121.7145296273 3 ^1B2 -121.5458953334 1 ^3B2 -122.0056023354 2 ^3B2 -121.8043093515 3 ^3B2 -121.5434602317 1 ^1A2 -121.6705165427 2 ^1A2 -121.5313712253 3 ^1A2 -121.4245007095 1 ^3A2 -121.6760336930 2 ^3A2 -121.5762141616 3 ^3A2 -121.4171119980 Total SCF energy: -121.8811330873 Total RSTAR energy: -122.2384050213 Total CC3 energy: -122.2456857946 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2805273 | 7.63353 | 61568.615 | 95.71 | | ^1A1 | 2 | 0.3797183 | 10.33266 | 83338.527 | 96.00 | | ^1A1 | 3 | 0.5584457 | 15.19608 | 122564.654 | 74.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2612116 | 7.10793 | 57329.312 | 99.15 | | ^3A1 | 2 | 0.3303386 | 8.98897 | 72500.936 | 99.40 | | ^3A1 | 3 | 0.5624065 | 15.30386 | 123433.964 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2778540 | 7.56079 | 60981.912 | 94.12 | | ^1B1 | 2 | 0.5225918 | 14.22045 | 114695.649 | 95.07 | | ^1B1 | 3 | 0.6710520 | 18.26025 | 147278.884 | 31.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2332517 | 6.34710 | 51192.829 | 99.33 | | ^3B1 | 2 | 0.4341538 | 11.81392 | 95285.734 | 99.15 | | ^3B1 | 3 | 0.6544543 | 17.80861 | 143636.109 | 16.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2778540 | 7.56079 | 60981.912 | 94.12 | | ^1B2 | 2 | 0.5225918 | 14.22045 | 114695.649 | 95.07 | | ^1B2 | 3 | 0.6710520 | 18.26025 | 147278.884 | 31.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2332517 | 6.34710 | 51192.829 | 99.33 | | ^3B2 | 2 | 0.4341538 | 11.81392 | 95285.734 | 99.15 | | ^3B2 | 3 | 0.6544543 | 17.80861 | 143636.109 | 16.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5584544 | 15.19632 | 122566.579 | 68.61 | | ^1A2 | 2 | 0.6719466 | 18.28460 | 147475.232 | 24.88 | | ^1A2 | 3 | 0.7733328 | 21.04346 | 169726.940 | 1.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5624043 | 15.30380 | 123433.478 | 99.13 | | ^3A2 | 2 | 0.6192410 | 16.85040 | 135907.682 | 2.53 | | ^3A2 | 3 | 0.7813864 | 21.26261 | 171494.492 | 8.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.9651585391 2 ^1A1 -121.8659675233 3 ^1A1 -121.6872401339 1 ^3A1 -121.9844742287 2 ^3A1 -121.9153472232 3 ^3A1 -121.6832792658 1 ^1B1 -121.9678317580 2 ^1B1 -121.7230939618 3 ^1B1 -121.5746338182 1 ^3B1 -122.0124341016 2 ^3B1 -121.8115320409 3 ^3B1 -121.5912315209 1 ^1B2 -121.9678317580 2 ^1B2 -121.7230939618 3 ^1B2 -121.5746338182 1 ^3B2 -122.0124341016 2 ^3B2 -121.8115320409 3 ^3B2 -121.5912315209 1 ^1A2 -121.6872313638 2 ^1A2 -121.5737391899 3 ^1A2 -121.4723529474 1 ^3A2 -121.6832814829 2 ^3A2 -121.6264448243 3 ^3A2 -121.4642993871 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 23112.747 2321.074 Date and time (Linux) : Wed Oct 9 16:18:40 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 25 minutes 14 seconds Total wall time used in DALTON: 38 minutes 41 seconds Date and time (Linux) : Wed Oct 9 16:18:40 2019 Host name : nazare065.cluster