************************************************************************ *************** 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 15:41:29 2019 Host name : nazare063.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 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.69707688 Isotope 1 5 : 0.00000000 0.00000000 -1.20292312 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2029231190 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6970768810 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.046179 0.000000 1.000000 0.000000 IC 7.046179 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71723.84 MHz ( 2.392450 cm-1) @ Nuclear repulsion energy : 23.684210526316 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 0.25907633 0.65850632 2.19654064 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: 0.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.386959 -7.730130 -1.783515 -0.784884 -0.366234 -0.133378 Huckel EWMO eigenvalues for symmetry : 2 -0.797607 -0.242293 Huckel EWMO eigenvalues for symmetry : 3 -0.797607 -0.242293 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:41:30 2019 Host name : nazare063.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 -123.708143719 2.65D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.995105 @ MULPOP B 0.27; F -0.27; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.021412069 6.80D-01 -3.13D-01 5 1 1 0 Virial theorem: -V/T = 1.984047 @ MULPOP B -0.13; F 0.13; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.040409601 1.96D-01 -1.90D-02 5 1 1 0 Virial theorem: -V/T = 1.992254 @ MULPOP B -0.20; F 0.20; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.042875672 7.06D-02 -2.47D-03 5 1 1 0 Virial theorem: -V/T = 1.989794 @ MULPOP B -0.18; F 0.18; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.043207454 1.33D-02 -3.32D-04 5 1 1 0 Virial theorem: -V/T = 1.990526 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 6 -124.043231295 1.96D-03 -2.38D-05 5 1 1 0 Virial theorem: -V/T = 1.990441 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 7 -124.043231874 2.72D-04 -5.79D-07 5 1 1 0 Virial theorem: -V/T = 1.990457 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 8 -124.043231883 4.23D-05 -9.04D-09 5 1 1 0 Virial theorem: -V/T = 1.990455 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 9 -124.043231883 6.19D-06 -2.42D-10 5 1 1 0 Virial theorem: -V/T = 1.990455 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 10 -124.043231883 6.70D-07 -2.84D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.043231882801 6.70D-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 -26.43325810 -7.64866652 -1.85200302 -0.95810158 -0.37387825 0.16117835 0.23646685 0.54313910 0.54562567 0.76273173 0.91162256 0.97215830 1.42847103 1.74308043 1.92944908 2.04967245 2.21243295 2.36680878 2.75428505 3.37625308 3.55455387 4.02036493 4.80343463 6.51614540 7.44486263 2 B1 -0.86113545 0.12460059 0.34731788 0.69419562 0.94800786 1.21258186 1.92283020 2.03345944 2.31656303 2.47709122 3.35214395 4.85128314 7.25522148 7.57986811 9.04904271 9.99724137 3 B2 -0.86113545 0.12460059 0.34731788 0.69419562 0.94800786 1.21258186 1.92283020 2.03345944 2.31656303 2.47709122 3.35214395 4.85128314 7.25522148 7.57986811 9.04904271 9.99724137 4 A2 0.54313910 1.74308043 2.04967245 2.75428505 7.44486263 8.95926851 E(LUMO) : 0.12460059 au (symmetry 3) - E(HOMO) : -0.37387825 au (symmetry 1) ------------------------------------------ gap : 0.49847884 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.383 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.043231882801 @ Nuclear repulsion: 23.684210526316 @ Electronic energy: -147.727442409116 @ Final gradient norm: 0.000000669777 Date and time (Linux) : Wed Oct 9 15:41:30 2019 Host name : nazare063.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 0.0016 0.9980 -0.0493 0.0299 0.0017 0.0085 -0.0802 2 B :s 0.0063 0.0058 0.3128 -0.4117 0.7145 -0.0600 0.0349 3 B :s 0.0003 0.0079 -0.0130 0.0049 -0.0376 -0.6463 0.7693 4 B :s -0.0031 -0.0067 -0.1062 0.1700 0.2885 2.8974 -3.4635 5 B :pz 0.0006 0.0305 0.4027 -0.5126 -0.6215 0.2940 -0.1530 6 B :pz 0.0037 -0.0174 -0.1473 0.1744 0.1035 -0.5655 -0.9640 7 B :pz -0.0001 -0.0104 -0.1409 0.1939 0.1190 0.9983 1.0683 8 B :dxx -0.0002 -0.0016 -0.0150 0.0145 0.0071 -0.0743 0.1312 9 B :dyy -0.0002 -0.0016 -0.0150 0.0145 0.0071 -0.0743 0.1312 10 B :dzz 0.0001 0.0036 0.0253 -0.0237 -0.0182 -0.1083 0.0600 11 B :dxx 0.0001 0.0007 -0.0155 0.0143 -0.0051 -0.4704 0.6692 12 B :dyy 0.0001 0.0007 -0.0155 0.0143 -0.0051 -0.4704 0.6692 13 B :dzz 0.0009 0.0016 0.0060 -0.0115 -0.0306 -0.4118 0.6366 14 B :fxxz -0.0002 0.0000 0.0008 -0.0032 -0.0003 0.0490 0.0611 15 B :fyyz -0.0002 0.0000 0.0008 -0.0032 -0.0003 0.0490 0.0611 16 B :fzzz -0.0001 0.0014 0.0103 -0.0107 -0.0044 0.0495 0.0477 17 F :s 0.9943 -0.0019 -0.0094 0.0029 -0.0045 -0.0181 0.0034 18 F :s -0.0183 0.0055 0.9137 0.2672 -0.1371 -0.2473 -0.0642 19 F :s 0.0077 -0.0032 -0.0073 0.0076 0.0049 0.0762 0.0316 20 F :s -0.0062 -0.0007 -0.1826 0.2647 -0.0072 -0.6566 0.0941 21 F :pz -0.0027 -0.0132 -0.2034 0.9474 0.1264 -0.1110 0.0851 22 F :pz 0.0016 0.0163 0.0547 -0.0714 -0.0206 0.0303 -0.1073 23 F :pz 0.0026 0.0039 0.0758 -0.1317 -0.0225 -0.1121 -0.2262 27 F :dxx 0.0031 -0.0022 -0.0033 0.0072 0.0055 0.0519 0.0222 28 F :dyy 0.0031 -0.0022 -0.0033 0.0072 0.0055 0.0519 0.0222 29 F :dzz 0.0028 -0.0024 0.0078 -0.0088 0.0009 0.0832 0.0464 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 -0.1472 0.0800 -0.3128 -0.2575 0.1786 0.0000 2 B :s -0.0000 -0.7529 0.9173 -1.6774 -1.4700 1.0380 0.0000 3 B :s 0.0000 0.6242 -2.0427 -0.3661 0.6458 -0.6742 0.0000 4 B :s 0.0000 -1.3125 3.7335 1.1741 -1.4449 0.3386 -0.0000 5 B :pz 0.0000 -0.2858 -0.0217 -0.3593 1.8027 2.3134 0.0000 6 B :pz -0.0000 1.8994 -3.2958 -0.4179 -4.7317 -3.6026 0.0000 7 B :pz -0.0000 -0.6143 0.1329 1.0536 -0.1994 -0.2139 -0.0000 8 B :dxx -0.0239 0.0626 -0.2460 -0.0524 0.1178 0.1189 0.1681 9 B :dyy 0.0239 0.0626 -0.2460 -0.0524 0.1178 0.1189 -0.1681 10 B :dzz -0.0000 0.1081 -0.3726 0.0034 -0.0587 -0.4183 0.0000 11 B :dxx 0.5096 0.6792 -1.0309 -0.0103 0.8269 -0.3934 -0.1530 12 B :dyy -0.5096 0.6792 -1.0309 -0.0103 0.8269 -0.3934 0.1530 13 B :dzz 0.0000 -0.0819 -2.3734 0.4301 -0.1023 0.1426 0.0000 14 B :fxxz 0.0191 -0.1284 0.1477 -0.0207 0.3685 0.3433 0.3630 15 B :fyyz -0.0191 -0.1284 0.1477 -0.0207 0.3685 0.3433 -0.3630 16 B :fzzz 0.0000 -0.1682 0.0602 0.0489 0.2640 0.3029 -0.0000 17 F :s 0.0000 -0.0072 -0.0106 -0.0403 0.0941 -0.0174 -0.0000 18 F :s 0.0000 -0.1380 0.1787 0.2287 0.4462 -0.2829 -0.0000 19 F :s -0.0000 0.0218 0.0234 0.4222 0.3073 0.0487 0.0000 20 F :s 0.0000 0.2184 3.8521 -1.8713 -0.0660 -0.2224 -0.0000 21 F :pz -0.0000 0.2161 0.1724 0.0127 0.0713 0.6735 -0.0000 22 F :pz 0.0000 0.1884 -0.2477 0.7329 -1.0351 -0.1044 0.0000 23 F :pz 0.0000 -0.0014 -0.6279 -1.8537 1.1158 -0.7880 0.0000 24 F :dxx 0.0045 0.0033 0.0028 0.0487 0.0138 0.0043 0.0083 25 F :dyy -0.0045 0.0033 0.0028 0.0487 0.0138 0.0043 -0.0083 26 F :dzz -0.0000 0.0020 0.0077 0.0297 0.0291 0.0041 0.0000 27 F :dxx 0.0096 0.0348 -0.0166 0.2964 0.2164 -0.0397 0.1742 28 F :dyy -0.0096 0.0348 -0.0166 0.2964 0.2164 -0.0397 -0.1742 29 F :dzz -0.0000 -0.0677 0.0960 0.3379 0.3836 0.2915 -0.0000 30 F :fxxz -0.0010 -0.0146 0.0076 -0.0453 0.0635 0.0063 0.0055 31 F :fyyz 0.0010 -0.0146 0.0076 -0.0453 0.0635 0.0063 -0.0055 32 F :fzzz 0.0000 -0.0028 0.0014 -0.0517 0.0426 -0.0112 -0.0000 Orbital 15 1 B :s 0.3025 2 B :s 0.3095 3 B :s -4.6236 4 B :s 3.3247 5 B :pz 0.8490 6 B :pz -7.7951 7 B :pz -0.1495 8 B :dxx -0.5396 9 B :dyy -0.5396 10 B :dzz -0.9263 11 B :dxx -1.2189 12 B :dyy -1.2189 13 B :dzz -2.7604 14 B :fxxz 0.3195 15 B :fyyz 0.3195 16 B :fzzz 0.1182 17 F :s -0.2513 18 F :s -1.1207 19 F :s -0.8224 20 F :s 13.5937 21 F :pz 0.0421 22 F :pz -0.8337 23 F :pz -2.6288 24 F :dxx -0.0427 25 F :dyy -0.0427 26 F :dzz -0.0601 27 F :dxx -0.6419 28 F :dyy -0.6419 29 F :dzz -0.5782 30 F :fxxz 0.0331 31 F :fyyz 0.0331 32 F :fzzz 0.0236 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.3847 -0.5728 0.3356 -0.0320 -1.2364 -4.3715 -0.0000 2 B :px 0.1433 0.5414 1.8413 1.1543 1.1689 7.3175 0.0000 3 B :px 0.1185 -0.8669 -1.1529 -0.0395 -0.3089 0.7648 -0.0000 4 B :dxz -0.0464 0.0164 0.0366 -0.0337 -0.1715 0.1454 -0.0000 5 B :dxz -0.0130 -0.0179 -0.1382 1.5832 -0.9154 0.6612 0.0000 6 B :fxxx -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 -0.2040 7 B :fxyy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 0.6120 8 B :fxzz -0.0135 -0.0397 -0.1160 0.0303 -0.2478 -0.3619 -0.0000 9 F :px -0.9141 0.3181 -0.2160 -0.3094 -0.1874 0.2073 -0.0000 10 F :px -0.0005 -0.0601 0.0101 -0.2278 -0.9967 0.2932 0.0000 11 F :px 0.0404 0.1712 -0.1922 -0.9259 2.4482 -1.5830 0.0000 12 F :dxz 0.0084 0.0018 -0.0102 -0.0130 0.0264 -0.0107 -0.0000 13 F :dxz 0.0242 0.0042 -0.0153 0.0550 -0.0354 0.1974 -0.0000 14 F :fxxx 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 -0.0013 15 F :fxyy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 0.0040 16 F :fxzz -0.0051 0.0047 -0.0039 0.0131 0.0699 -0.0430 -0.0000 Orbital 8 9 10 11 1 B :px 0.4659 0.3214 -0.1822 1.4070 2 B :px -0.3948 -1.6769 5.4266 -0.3693 3 B :px 0.0557 -0.0038 -0.6357 -0.2550 4 B :dxz -0.8370 -0.4103 -0.1115 1.1621 5 B :dxz 1.0695 -0.5366 0.1926 0.6235 6 B :fxxx 0.0453 0.3383 -0.8209 -0.0008 7 B :fxyy 0.0453 0.3383 -0.8209 -0.0008 8 B :fxzz 0.4485 -0.7408 -0.8743 0.6497 9 F :px 0.3684 -0.0331 0.1571 -1.5452 10 F :px -0.2061 1.2375 0.1323 1.7244 11 F :px -1.2443 0.6488 -0.4103 -1.3796 12 F :dxz 0.0083 0.0394 0.0006 -0.0094 13 F :dxz 0.4129 0.0058 0.1100 1.4598 14 F :fxxx 0.0134 -0.0646 0.0013 -0.1498 15 F :fxyy 0.0134 -0.0646 0.0013 -0.1498 16 F :fxzz 0.0183 -0.0318 0.0025 -0.1715 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.3847 -0.5728 0.3356 -0.0320 -1.2364 -4.3715 0.0000 2 B :py 0.1433 0.5414 1.8413 1.1543 1.1689 7.3175 -0.0000 3 B :py 0.1185 -0.8669 -1.1529 -0.0395 -0.3089 0.7648 -0.0000 4 B :dyz -0.0464 0.0164 0.0366 -0.0337 -0.1715 0.1454 -0.0000 5 B :dyz -0.0130 -0.0179 -0.1382 1.5832 -0.9154 0.6612 -0.0000 6 B :fxxy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 0.6120 7 B :fyyy -0.0017 -0.0438 -0.1124 -0.0580 -0.1256 -0.4865 -0.2040 8 B :fyzz -0.0135 -0.0397 -0.1160 0.0303 -0.2478 -0.3619 -0.0000 9 F :py -0.9141 0.3181 -0.2160 -0.3094 -0.1874 0.2073 -0.0000 10 F :py -0.0005 -0.0601 0.0101 -0.2278 -0.9967 0.2932 0.0000 11 F :py 0.0404 0.1712 -0.1922 -0.9259 2.4482 -1.5830 0.0000 12 F :dyz 0.0084 0.0018 -0.0102 -0.0130 0.0264 -0.0107 -0.0000 13 F :dyz 0.0242 0.0042 -0.0153 0.0550 -0.0354 0.1974 -0.0000 14 F :fxxy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 0.0040 15 F :fyyy 0.0002 0.0052 -0.0005 0.0146 0.0697 -0.0135 -0.0013 16 F :fyzz -0.0051 0.0047 -0.0039 0.0131 0.0699 -0.0430 0.0000 Orbital 8 9 10 11 1 B :py 0.4659 0.3214 -0.1822 1.4070 2 B :py -0.3948 -1.6769 5.4266 -0.3693 3 B :py 0.0557 -0.0038 -0.6357 -0.2550 4 B :dyz -0.8370 -0.4103 -0.1115 1.1621 5 B :dyz 1.0695 -0.5366 0.1926 0.6235 6 B :fxxy 0.0453 0.3383 -0.8209 -0.0008 7 B :fyyy 0.0453 0.3383 -0.8209 -0.0008 8 B :fyzz 0.4485 -0.7408 -0.8743 0.6497 9 F :py 0.3684 -0.0331 0.1571 -1.5452 10 F :py -0.2061 1.2375 0.1323 1.7244 11 F :py -1.2443 0.6488 -0.4103 -1.3796 12 F :dyz 0.0083 0.0394 0.0006 -0.0094 13 F :dyz 0.4129 0.0058 0.1100 1.4598 14 F :fxxy 0.0134 -0.0646 0.0013 -0.1498 15 F :fyyy 0.0134 -0.0646 0.0013 -0.1498 16 F :fyzz 0.0183 -0.0318 0.0025 -0.1715 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0477 0.3363 1.0954 0.4002 0.2080 0.1121 2 B :dxy -1.0192 -0.3060 -0.5732 0.0642 -0.0510 0.0740 3 B :fxyz -0.0381 0.7261 -0.4041 0.8089 0.2094 0.2233 4 F :dxy -0.0089 0.0166 -0.0026 0.0101 -0.1911 1.1671 5 F :dxy -0.0193 0.3484 0.0814 -1.1502 -0.0513 -0.7505 6 F :fxyz 0.0020 0.0110 -0.0159 -0.0025 1.0143 0.2161 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:41:30 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.3883383245286467 Iter. 1: Coupled cluster CC2 energy : -124.3882330249569179 Iter. 2: Coupled cluster CC2 energy : -124.3909517157434266 Iter. 3: Coupled cluster CC2 energy : -124.3915204771388119 Iter. 4: Coupled cluster CC2 energy : -124.3914327154766113 Iter. 5: Coupled cluster CC2 energy : -124.3914304778537741 Iter. 6: Coupled cluster CC2 energy : -124.3914352366778502 Iter. 7: Coupled cluster CC2 energy : -124.3914351270154981 Iter. 8: Coupled cluster CC2 energy : -124.3914349831349142 Iter. 9: Coupled cluster CC2 energy : -124.3914349867438034 CC2 energy converged to within 0.10D-07 is -124.391434986744 Final 2-norm of the CC vector function: 7.33594046D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0432318828 Total MP2 energy: -124.3883383245 Total CC2 energy: -124.3914349867 +--------------------------------------------+ ! 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 0.3283003787 8.9335077424 2 0.4023104646 10.9474246244 3 0.6076251764 16.5343221298 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.063134607995735 @@ 1 2 -123.989124522126232 @@ 1 3 -123.783809810374379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3435 % Double Excitation Contribution : 2.6565 % ||T1||/||T2|| : 6.0534 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 | | 0.970977 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074947 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.066165 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.041691 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.037958 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.040229 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.040229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.032598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9112 % Double Excitation Contribution : 2.0888 % ||T1||/||T2|| : 6.8466 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 | | 0.972856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.039065 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.084337 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.038260 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.038260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2096 % Double Excitation Contribution : 4.7904 % ||T1||/||T2|| : 4.4582 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 | | 0.672929 | | 2 2 | 1 1 | 136 | | -0.450436 | | 2 2 | 2 1 | 137 | | 0.205609 | | 3 3 | 1 1 | 151 | | 0.450436 | | 3 3 | 2 1 | 152 | | -0.205609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | -0.048648 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.069177 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.058422 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.069177 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.058422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043774 -------------------------- 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 0.2960749327 8.0566087486 2 0.3459084970 9.4126490144 3 0.5676052800 15.4453253538 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.095360054045400 @@ 1 2 -124.045526489705750 @@ 1 3 -123.823829706740526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4599 % Double Excitation Contribution (+/-): 0.1139 % / 0.4263 % ||T1||/||T2|| : 13.5696 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 | | 0.962403 | | 1 1 | 4 5 | 112 | | 0.217284 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029609 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.026968 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018090 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6884 % Double Excitation Contribution (+/-): 0.0443 % / 0.2673 % ||T1||/||T2|| : 17.8878 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 | | 0.977627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.025819 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.013600 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.014890 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.015319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199688 Printed all double excitations greater than 0.011163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9744 % Double Excitation Contribution (+/-): 0.4392 % / 0.5864 % ||T1||/||T2|| : 9.8236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | -0.490999 | | 2 2 | 1 1 | 136 | | -0.527926 | | 2 2 | 2 1 | 137 | | 0.268569 | | 3 3 | 1 1 | 151 | | -0.527926 | | 3 3 | 2 1 | 152 | | 0.268569 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.031630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020255 ******************************************************************************* -------------------------- 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. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2691233696 7.3232194091 2 0.4317421380 11.7483011966 3 0.6792662941 18.4837761092 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.122311617181040 @@ 2 2 -123.959692848747750 @@ 2 3 -123.712168692659873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1026 % Double Excitation Contribution : 2.8974 % ||T1||/||T2|| : 5.7891 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 | | 0.958570 | | 2 1 | 2 5 | 62 | | -0.207432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.064110 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.055915 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.042929 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062436 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.042929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1851 % Double Excitation Contribution : 2.8149 % ||T1||/||T2|| : 5.8758 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 | | 0.208029 | | 2 1 | 2 5 | 62 | | 0.953037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062456 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.097781 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.039333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7512 % Double Excitation Contribution : 5.2488 % ||T1||/||T2|| : 4.2488 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 | | -0.880365 | | 2 1 | 2 4 | 47 | | 0.346895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.046903 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078851 | | 2 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.048825 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.194680 Printed all double excitations greater than 0.045821 ******************************************************************************* -------------------------- 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. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1674098297 4.5554531953 2 0.3992083912 10.8630129121 3 0.6604763270 17.9724750952 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.224025157088690 @@ 2 2 -123.992226595570287 @@ 2 3 -123.730958659756567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6979 % Double Excitation Contribution (+/-): 0.0592 % / 0.2429 % ||T1||/||T2|| : 18.1662 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 | | 0.879545 | | 2 1 | 2 5 | 62 | | -0.468032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015289 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018129 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.011677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199698 Printed all double excitations greater than 0.010993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5194 % Double Excitation Contribution (+/-): 0.0743 % / 0.4063 % ||T1||/||T2|| : 14.3901 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 | | 0.462896 | | 2 1 | 2 5 | 62 | | 0.876498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017867 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023824 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024021 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.018501 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014759 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2394 % Double Excitation Contribution (+/-): 0.5716 % / 1.1891 % ||T1||/||T2|| : 7.4698 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 | | -0.206040 | | 2 1 | 1 4 | 46 | | -0.867614 | | 2 1 | 2 4 | 47 | | 0.401596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.031078 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.029294 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.033542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026538 ******************************************************************************* -------------------------- 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. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2691233696 7.3232194091 2 0.4317421380 11.7483011966 3 0.6792662941 18.4837761092 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.122311617181040 @@ 3 2 -123.959692848747736 @@ 3 3 -123.712168692659887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1026 % Double Excitation Contribution : 2.8974 % ||T1||/||T2|| : 5.7891 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 | | 0.958570 | | 3 1 | 2 5 | 62 | | -0.207432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.064110 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.055915 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.042929 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062436 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.042929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1851 % Double Excitation Contribution : 2.8149 % ||T1||/||T2|| : 5.8758 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 | | 0.208029 | | 3 1 | 2 5 | 62 | | 0.953037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062456 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.097781 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.039333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7512 % Double Excitation Contribution : 5.2488 % ||T1||/||T2|| : 4.2488 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 | | -0.880365 | | 3 1 | 2 4 | 47 | | 0.346895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.046903 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069454 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078851 | | 3 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.048825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.194680 Printed all double excitations greater than 0.045821 ******************************************************************************* -------------------------- 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. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1674098297 4.5554531953 2 0.3992083912 10.8630129121 3 0.6604763270 17.9724750952 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.224025157088704 @@ 3 2 -123.992226595570273 @@ 3 3 -123.730958659756567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6979 % Double Excitation Contribution (+/-): 0.0592 % / 0.2429 % ||T1||/||T2|| : 18.1662 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 | | 0.879545 | | 3 1 | 2 5 | 62 | | -0.468032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.015289 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018129 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.011677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199698 Printed all double excitations greater than 0.010993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5194 % Double Excitation Contribution (+/-): 0.0743 % / 0.4063 % ||T1||/||T2|| : 14.3901 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 | | 0.462896 | | 3 1 | 2 5 | 62 | | 0.876498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017867 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016165 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023824 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024021 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.018501 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2394 % Double Excitation Contribution (+/-): 0.5716 % / 1.1891 % ||T1||/||T2|| : 7.4698 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 | | -0.206040 | | 3 1 | 1 4 | 46 | | -0.867614 | | 3 1 | 2 4 | 47 | | 0.401596 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.033542 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.031078 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.029294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026538 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6076250721 16.5343192913 2 0.6089711365 16.5709475682 3 0.6138892643 16.7047766323 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.783809914690337 @@ 4 2 -123.782463850239324 @@ 4 3 -123.777545722476773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8906 % Double Excitation Contribution : 6.1094 % ||T1||/||T2|| : 3.9202 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 | | 0.447316 | | 2 3 | 2 1 | 47 | | -0.204185 | | 3 2 | 1 1 | 31 | | 0.447316 | | 3 2 | 2 1 | 32 | | -0.204185 | | 4 1 | 1 5 | 25 | | 0.668236 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.137389 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.058018 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.058018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193794 Printed all double excitations greater than 0.049434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5702 % Double Excitation Contribution : 4.4298 % ||T1||/||T2|| : 4.6448 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 | | 0.626564 | | 2 3 | 2 1 | 47 | | -0.278012 | | 3 2 | 1 1 | 31 | | -0.626564 | | 3 2 | 2 1 | 32 | | 0.278012 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.048388 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.048388 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.048388 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.048388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195520 Printed all double excitations greater than 0.042094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7455 % Double Excitation Contribution : 4.2545 % ||T1||/||T2|| : 4.7439 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 | | -0.448161 | | 3 2 | 1 1 | 31 | | -0.448161 | | 4 1 | 1 5 | 25 | | 0.693916 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.083789 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.043647 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | -0.050551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041253 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5762948109 15.6817795165 2 0.6069849790 16.5169014720 3 0.6079403251 16.5428977623 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.815140175883641 @@ 4 2 -123.784450007789431 @@ 4 3 -123.783494661671199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2094 % Double Excitation Contribution (+/-): 0.2114 % / 0.5791 % ||T1||/||T2|| : 11.2024 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 | | -0.426591 | | 2 3 | 2 1 | 47 | | 0.204763 | | 3 2 | 1 1 | 31 | | -0.426591 | | 3 2 | 2 1 | 32 | | 0.204763 | | 4 1 | 1 5 | 25 | | 0.728589 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 6 1 5 5 | 66 61 | (-) 6546 | -0.004672 | | 3 2 1 1 | 6 2 5 5 | 66 62 | (-) 6654 | 0.004158 | | 3 2 1 1 | 1 6 5 5 | 61 66 | (-) 7081 | 0.004672 | | 3 2 1 1 | 2 6 5 5 | 62 66 | (-) 7082 | -0.004158 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.007614 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.004925 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.003848 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | -0.005925 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (+) 6691 | 0.007009 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | -0.005925 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (+) 8162 | 0.007009 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.003848 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.007614 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.004925 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.004545 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.007829 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.004459 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.007232 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.005250 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.005004 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.003953 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.003706 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.009515 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.006432 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.004395 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.004463 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.004413 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.003790 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013503 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.008385 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.008518 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.008412 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | -0.008459 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | 0.008401 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | 0.003878 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.003867 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.004967 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.005087 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.005086 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.005824 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.004435 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.004792 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.005062 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.005420 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.006209 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | -0.004174 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | 0.004950 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.006927 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.007033 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013503 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.008385 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.008412 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | 0.008401 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.003867 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.015425 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.009223 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.009355 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | 0.009927 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.004809 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.004967 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.005087 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.005086 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | 0.005824 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004435 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.005832 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.005598 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.003777 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | 0.008459 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.004545 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.007829 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | -0.004112 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | -0.003980 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.005832 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.005598 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.003777 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.004459 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.007232 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.005250 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.005004 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.003953 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.003706 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.009515 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.006432 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.004395 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.004463 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.004413 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.003790 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.008518 | | 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | -0.003572 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.015462 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.015521 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.014183 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.006124 | | 2 1 3 1 | 10 14 1 3 | 55 68 | (-) 15739 | 0.004542 | | 2 1 3 1 | 11 14 1 3 | 56 68 | (-) 15740 | 0.006158 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.004792 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.005062 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.005420 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.006209 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | -0.004174 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | 0.004950 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.006927 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.007033 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.015425 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.009223 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.009355 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | 0.009927 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.004809 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005204 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005954 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | 0.003572 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | -0.004112 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | -0.003980 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005204 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005954 | | 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | -0.003878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.003557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0249 % Double Excitation Contribution (+/-): 0.2210 % / 0.7540 % ||T1||/||T2|| : 10.0775 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 | | 0.464738 | | 2 3 | 2 1 | 47 | | -0.213290 | | 3 2 | 1 1 | 31 | | 0.464738 | | 3 2 | 2 1 | 32 | | -0.213290 | | 4 1 | 1 5 | 25 | | 0.673614 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.007232 | | 3 2 1 1 | 6 1 5 5 | 66 61 | (-) 6546 | -0.004330 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.007232 | | 3 2 1 1 | 1 6 5 5 | 61 66 | (-) 7081 | 0.004330 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.004610 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.006753 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.004231 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.014657 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.009946 | | 1 2 3 1 | 24 2 1 5 | 105 62 | (-) 6693 | 0.003960 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.014657 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.009946 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.004231 | | 3 1 1 2 | 2 3 5 1 | 62 78 | (-) 8378 | -0.003960 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.004610 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006753 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.004567 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | -0.004917 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005538 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.004688 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.004275 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.005697 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.004159 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | 0.007884 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005325 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.005499 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.004054 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.003950 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.015094 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.009335 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009536 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.009344 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.009458 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.009342 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.004161 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.004258 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.005126 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.005612 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.003987 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.006459 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.005707 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.004003 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.005359 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.005662 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.006032 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.006892 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | 0.004649 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | -0.005512 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.007640 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.007752 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.015094 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.009335 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.009344 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.009342 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.004258 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.017219 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.010256 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.010381 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.011022 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.005293 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.005126 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.005612 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.003987 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.006459 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.005707 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.004003 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.006128 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.006016 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.003970 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.009458 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.004567 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | 0.004519 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.004220 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.006128 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.006016 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.003970 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | -0.004917 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005538 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.004688 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.004275 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.005697 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.004159 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | 0.007884 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.005325 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.005499 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.004054 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.003950 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009536 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.014845 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.014915 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.013463 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.005795 | | 2 1 3 1 | 10 14 1 3 | 55 68 | (-) 15739 | 0.004334 | | 2 1 3 1 | 11 14 1 3 | 56 68 | (-) 15740 | 0.005794 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.005359 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.005662 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.006032 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.006892 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | 0.004649 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | -0.005512 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.007640 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.007752 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.017219 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.010256 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.010381 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.011022 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.005293 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.005485 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.006450 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | 0.004519 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.004220 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.005485 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.006450 | | 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.004161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.003950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3889 % Double Excitation Contribution (+/-): 0.4040 % / 1.2071 % ||T1||/||T2|| : 7.8146 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 | | 0.636036 | | 2 3 | 2 1 | 47 | | -0.281232 | | 3 2 | 1 1 | 31 | | -0.636036 | | 3 2 | 2 1 | 32 | | 0.281232 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027436 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.027436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025386 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.3914349867438034 Iter. 1: Coupled cluster CCSD energy : -124.3941405487544785 Iter. 2: Coupled cluster CCSD energy : -124.4010766460326778 Iter. 3: Coupled cluster CCSD energy : -124.4010664137747000 Iter. 4: Coupled cluster CCSD energy : -124.4008423650974180 Iter. 5: Coupled cluster CCSD energy : -124.4008737639209272 Iter. 6: Coupled cluster CCSD energy : -124.4008655570429909 Iter. 7: Coupled cluster CCSD energy : -124.4008661413209609 Iter. 8: Coupled cluster CCSD energy : -124.4008663073295793 Iter. 9: Coupled cluster CCSD energy : -124.4008663367547172 Iter. 10: Coupled cluster CCSD energy : -124.4008663090343560 Iter. 11: Coupled cluster CCSD energy : -124.4008663115872366 CCSD energy converged to within 0.10D-07 is -124.400866311587 Final 2-norm of the CC vector function: 4.82249001D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0432318828 Total RSTAR energy: -124.3914349867 Total CCSD energy: -124.4008663116 +--------------------------------------------+ ! 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 0.3287453346 8.9456156078 2 0.3979587249 10.8290077632 3 0.5019474657 13.6586853435 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.072120976959582 @@ 1 2 -124.002907586679385 @@ 1 3 -123.898918845847675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5792 % Double Excitation Contribution : 4.4208 % ||T1||/||T2|| : 4.6498 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 | | 0.963128 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087486 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085282 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.078451 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044583 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.051623 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.051623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0309 % Double Excitation Contribution : 4.9691 % ||T1||/||T2|| : 4.3732 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 | | 0.959177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059823 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.117333 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.075022 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.057611 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.075022 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.057611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194968 Printed all double excitations greater than 0.044583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8021 % Double Excitation Contribution : 65.1979 % ||T1||/||T2|| : 0.7306 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 | | -0.537748 | | 2 2 | 1 1 | 136 | | 0.147364 | | 3 3 | 1 1 | 151 | | -0.147364 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.356759 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.424419 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.356759 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.424419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.117987 Printed all double excitations greater than 0.161490 -------------------------- 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 0.2989390997 8.1345466985 2 0.3499600588 9.5228976184 3 0.5672889840 15.4367185007 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.101927211844341 @@ 1 2 -124.050906252777438 @@ 1 3 -123.833577327624681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0988 % Double Excitation Contribution (+/-): 0.1304 % / 0.7708 % ||T1||/||T2|| : 10.4862 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 | | 0.963954 | | 1 1 | 4 5 | 112 | | 0.212857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039107 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.037483 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024230 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3771 % Double Excitation Contribution (+/-): 0.0461 % / 0.5767 % ||T1||/||T2|| : 12.6313 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 | | 0.979153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036959 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.024775 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.018966 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021168 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.021792 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6546 % Double Excitation Contribution (+/-): 0.4777 % / 0.8677 % ||T1||/||T2|| : 8.5632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | -0.410372 | | 2 2 | 1 1 | 136 | | -0.549944 | | 2 2 | 2 1 | 137 | | 0.288634 | | 3 3 | 1 1 | 151 | | -0.549944 | | 3 3 | 2 1 | 152 | | 0.288634 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.027232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023198 ******************************************************************************* -------------------------- 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 0.2677565922 7.2860275051 2 0.4283927213 11.6571589319 3 0.6508420945 17.7103142925 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.133109719387562 @@ 2 2 -123.972473590290832 @@ 2 3 -123.750024217122288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8818 % Double Excitation Contribution : 5.1182 % ||T1||/||T2|| : 4.3056 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 | | 0.947182 | | 2 1 | 2 5 | 62 | | -0.206438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088806 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073357 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.054856 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.095380 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.054856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1067 % Double Excitation Contribution : 6.8933 % ||T1||/||T2|| : 3.6752 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 | | 0.194635 | | 2 1 | 2 5 | 62 | | 0.933481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.075982 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.178523 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.062465 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.063645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.192984 Printed all double excitations greater than 0.052510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.1913 % Double Excitation Contribution : 75.8087 % ||T1||/||T2|| : 0.5649 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 | | 0.388468 | | 2 1 | 3 5 | 63 | | 0.278134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.626410 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.517167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.098369 Printed all double excitations greater than 0.174136 ******************************************************************************* -------------------------- 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 0.1714122963 4.6643658536 2 0.4003131282 10.8930743361 3 0.6466620035 17.5965682305 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.229454015260970 @@ 2 2 -124.000553183375700 @@ 2 3 -123.754204308115106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4840 % Double Excitation Contribution (+/-): 0.0626 % / 0.4534 % ||T1||/||T2|| : 13.8851 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 | | 0.879355 | | 2 1 | 2 5 | 62 | | -0.466152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024320 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025707 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0373 % Double Excitation Contribution (+/-): 0.0871 % / 0.8756 % ||T1||/||T2|| : 10.1429 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 | | 0.458448 | | 2 1 | 2 5 | 62 | | 0.876278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023412 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040977 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037972 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.032877 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022307 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.024229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.8682 % Double Excitation Contribution (+/-): 0.3945 % / 43.7372 % ||T1||/||T2|| : 1.1251 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 | | -0.727581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.499960 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.376833 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.148127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.149490 Printed all double excitations greater than 0.132863 ******************************************************************************* -------------------------- 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 0.2677565922 7.2860275051 2 0.4283927213 11.6571589319 3 0.6508420945 17.7103142925 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.133109719387562 @@ 3 2 -123.972473590290846 @@ 3 3 -123.750024217122288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8818 % Double Excitation Contribution : 5.1182 % ||T1||/||T2|| : 4.3056 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 | | 0.947182 | | 3 1 | 2 5 | 62 | | -0.206438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088806 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.073357 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.054856 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.095380 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.054856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1067 % Double Excitation Contribution : 6.8933 % ||T1||/||T2|| : 3.6752 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 | | 0.194635 | | 3 1 | 2 5 | 62 | | 0.933481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.075982 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.178523 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.062465 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.063645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.192984 Printed all double excitations greater than 0.052510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.1913 % Double Excitation Contribution : 75.8087 % ||T1||/||T2|| : 0.5649 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 | | 0.388468 | | 3 1 | 3 5 | 63 | | 0.278134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.626410 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.517167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.098369 Printed all double excitations greater than 0.174136 ******************************************************************************* -------------------------- 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 0.1714122963 4.6643658536 2 0.4003131282 10.8930743361 3 0.6466620035 17.5965682305 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.229454015260984 @@ 3 2 -124.000553183375715 @@ 3 3 -123.754204308115106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4840 % Double Excitation Contribution (+/-): 0.0626 % / 0.4534 % ||T1||/||T2|| : 13.8851 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 | | 0.879355 | | 3 1 | 2 5 | 62 | | -0.466152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024320 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025707 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0373 % Double Excitation Contribution (+/-): 0.0871 % / 0.8756 % ||T1||/||T2|| : 10.1429 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 | | 0.458448 | | 3 1 | 2 5 | 62 | | 0.876278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.023412 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024229 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040977 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037972 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.032877 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.8682 % Double Excitation Contribution (+/-): 0.3945 % / 43.7372 % ||T1||/||T2|| : 1.1251 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 | | -0.727581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.499960 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.376833 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.148127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.149490 Printed all double excitations greater than 0.132863 ******************************************************************************* -------------------------- 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 0.5019494706 13.6587398984 2 0.6097061514 16.5909483396 3 0.6139040304 16.7051784395 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.898916840989770 @@ 4 2 -123.791160160234895 @@ 4 3 -123.786962281178731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4263 % Double Excitation Contribution : 72.5737 % ||T1||/||T2|| : 0.6147 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 | | -0.130818 | | 3 2 | 1 1 | 31 | | -0.130818 | | 4 1 | 1 5 | 25 | | -0.477375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.633376 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.376778 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.376778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.104740 Printed all double excitations greater than 0.170380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0092 % Double Excitation Contribution : 5.9908 % ||T1||/||T2|| : 3.9613 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 | | 0.616182 | | 2 3 | 2 1 | 47 | | -0.284741 | | 3 2 | 1 1 | 31 | | -0.616182 | | 3 2 | 2 1 | 32 | | 0.284741 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.062460 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.062460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193917 Printed all double excitations greater than 0.048952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4274 % Double Excitation Contribution : 5.5726 % ||T1||/||T2|| : 4.1164 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 | | -0.569632 | | 2 3 | 2 1 | 47 | | 0.256626 | | 3 2 | 1 1 | 31 | | -0.569632 | | 3 2 | 2 1 | 32 | | 0.256626 | | 4 1 | 1 5 | 25 | | 0.387636 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.047564 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.047564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194348 Printed all double excitations greater than 0.047213 ******************************************************************************* -------------------------- 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 0.5107561346 13.8983814173 2 0.5775569833 15.7161249749 3 0.6048153182 16.4578619992 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.890110176947459 @@ 4 2 -123.823309328317663 @@ 4 3 -123.796050993400570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9670 % Double Excitation Contribution (+/-): 0.4950 % / 75.5380 % ||T1||/||T2|| : 0.5614 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 | | -0.311142 | | 2 3 | 2 1 | 47 | | 0.146685 | | 3 2 | 1 1 | 31 | | 0.311142 | | 3 2 | 2 1 | 32 | | -0.146685 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.647012 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.383214 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.383214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.097912 Printed all double excitations greater than 0.174394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8979 % Double Excitation Contribution (+/-): 0.2314 % / 0.8707 % ||T1||/||T2|| : 9.4730 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 | | -0.421069 | | 2 3 | 2 1 | 47 | | 0.213261 | | 3 2 | 1 1 | 31 | | -0.421069 | | 3 2 | 2 1 | 32 | | 0.213261 | | 4 1 | 1 5 | 25 | | 0.726920 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.025437 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.025846 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.025873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1354 % Double Excitation Contribution (+/-): 0.2045 % / 1.6601 % ||T1||/||T2|| : 7.2546 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 | | 0.464466 | | 2 3 | 2 1 | 47 | | -0.217270 | | 3 2 | 1 1 | 31 | | 0.464466 | | 3 2 | 2 1 | 32 | | -0.217270 | | 4 1 | 1 5 | 25 | | 0.663114 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.048595 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.048595 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.028175 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.027552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027310 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4008663115872366 Iter. 1: Coupled cluster CC3 energy : -124.4107006776726934 Iter. 2: Coupled cluster CC3 energy : -124.4106036677654856 Iter. 3: Coupled cluster CC3 energy : -124.4109909868434585 Iter. 4: Coupled cluster CC3 energy : -124.4110667509580281 Iter. 5: Coupled cluster CC3 energy : -124.4110542415264007 Iter. 6: Coupled cluster CC3 energy : -124.4110548349348164 Iter. 7: Coupled cluster CC3 energy : -124.4110551495312222 Iter. 8: Coupled cluster CC3 energy : -124.4110550368667987 Iter. 9: Coupled cluster CC3 energy : -124.4110550527656187 Iter. 10: Coupled cluster CC3 energy : -124.4110550489352249 CC3 energy converged to within 0.10D-07 is -124.411055048935 Final 2-norm of the CC vector function: 2.07113876D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0432318828 Total RSTAR energy: -124.4008663116 Total CC3 energy: -124.4110550489 +--------------------------------------------+ ! 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= 0.501947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3245308680 8.8309341362 2 0.3956488183 10.7661520059 3 0.4713104672 12.8250102057 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.086524180970557 @@ 1 2 -124.015406230676348 @@ 1 3 -123.939744581716965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7741 % Double Excitation Contribution : 5.2259 % ||T1||/||T2|| : 4.2586 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 | | 0.959224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097499 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089096 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.081040 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048049 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060968 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1598 % Double Excitation Contribution : 5.8402 % ||T1||/||T2|| : 4.0153 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 | | 0.955910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062181 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120807 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.089142 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.062277 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.089142 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.062277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194072 Printed all double excitations greater than 0.048333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7250 % Double Excitation Contribution : 75.2750 % ||T1||/||T2|| : 0.5731 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 | | -0.452268 | | 2 2 | 1 1 | 136 | | 0.123939 | | 3 3 | 1 1 | 151 | | -0.123939 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.388748 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.454249 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.388748 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.454249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.099448 Printed all double excitations greater than 0.173522 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= 0.471310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324613 8.833175 2 0.395689 10.767244 3 0.471598 12.832834 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= 0.471598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324613 8.833159 2 0.395689 10.767236 3 0.471596 12.832773 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.939459295816391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7825 % Double Excitation Contribution : 5.2175 % ||T1||/||T2|| : 4.2622 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 | | 0.959267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097368 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089044 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.081037 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048009 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060888 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194713 Printed all double excitations greater than 0.045684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1648 % Double Excitation Contribution : 5.8352 % ||T1||/||T2|| : 4.0171 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 | | 0.955917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062159 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120766 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.089092 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.062262 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.089092 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.062262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7888 % Double Excitation Contribution : 75.2112 % ||T1||/||T2|| : 0.5741 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 | | -0.452905 | | 2 2 | 1 1 | 136 | | 0.124031 | | 3 3 | 1 1 | 151 | | -0.124031 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.388462 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.454147 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.388462 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.454147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.099577 Printed all double excitations greater than 0.173449 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= 0.395689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324806 8.838408 2 0.395785 10.769870 Converged root to diff. -0.000097 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.015269591739226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8064 % Double Excitation Contribution : 5.1936 % ||T1||/||T2|| : 4.2725 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 | | 0.959385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097047 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.088912 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.080966 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.047922 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060625 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194737 Printed all double excitations greater than 0.045579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1877 % Double Excitation Contribution : 5.8123 % ||T1||/||T2|| : 4.0255 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 | | 0.955993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062079 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.120668 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.088780 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.062153 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.088780 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.062153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194101 Printed all double excitations greater than 0.048217 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324977 8.843085 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324977 8.843076 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.086077968117593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8264 % Double Excitation Contribution : 5.1736 % ||T1||/||T2|| : 4.2812 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 | | 0.959486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096777 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.088801 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.080927 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.047844 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060408 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194758 Printed all double excitations greater than 0.045491 -------------------------- 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= 0.567289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2950181074 8.0278510695 2 0.3493037604 9.5050388309 3 0.5661705605 15.4062846494 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.116036941531434 @@ 1 2 -124.061751288511999 @@ 1 3 -123.844884488461645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.1628 % / 0.9174 % ||T1||/||T2|| : 9.5695 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 | | 0.964616 | | 1 1 | 4 5 | 112 | | 0.209246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041599 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039183 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028656 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2811 % Double Excitation Contribution (+/-): 0.0568 % / 0.6621 % ||T1||/||T2|| : 11.7520 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 | | 0.980664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039207 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.025224 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019841 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021204 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.024156 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.024156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1898 % Double Excitation Contribution (+/-): 0.6814 % / 1.1288 % ||T1||/||T2|| : 7.3650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | -0.436352 | | 2 2 | 1 1 | 136 | | -0.540528 | | 2 2 | 2 1 | 137 | | 0.284612 | | 3 3 | 1 1 | 151 | | -0.540528 | | 3 3 | 2 1 | 152 | | 0.284612 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027496 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027496 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.035726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026908 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= 0.566171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295020 8.027903 2 0.349304 9.505054 3 0.566169 15.406233 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.844886386942051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.1628 % / 0.9174 % ||T1||/||T2|| : 9.5695 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 | | 0.964616 | | 1 1 | 4 5 | 112 | | 0.209246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041599 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039183 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028656 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2811 % Double Excitation Contribution (+/-): 0.0568 % / 0.6621 % ||T1||/||T2|| : 11.7520 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 | | 0.980663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039207 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.025224 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019841 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021204 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.024156 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.024156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1898 % Double Excitation Contribution (+/-): 0.6814 % / 1.1288 % ||T1||/||T2|| : 7.3650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | -0.436352 | | 2 2 | 1 1 | 136 | | -0.540528 | | 2 2 | 2 1 | 137 | | 0.284612 | | 3 3 | 1 1 | 151 | | -0.540528 | | 3 3 | 2 1 | 152 | | 0.284612 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027496 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027496 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.035726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026908 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= 0.349304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295541 8.042092 2 0.349487 9.510021 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= 0.349487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295541 8.042085 2 0.349487 9.510018 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.061568293165521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9330 % Double Excitation Contribution (+/-): 0.1605 % / 0.9065 % ||T1||/||T2|| : 9.6291 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 | | 0.964553 | | 1 1 | 4 5 | 112 | | 0.209543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041367 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039082 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028333 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2875 % Double Excitation Contribution (+/-): 0.0560 % / 0.6565 % ||T1||/||T2|| : 11.8050 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 | | 0.980531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.039035 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.025200 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019779 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021196 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.024029 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.024029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016882 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295657 8.045233 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295657 8.045229 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.115398331550850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9355 % Double Excitation Contribution (+/-): 0.1601 % / 0.9044 % ||T1||/||T2|| : 9.6407 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 | | 0.964560 | | 1 1 | 4 5 | 112 | | 0.209565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041322 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.039049 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.028279 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.028279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020635 ******************************************************************************* -------------------------- 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= 0.650842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2651229127 7.2143614403 2 0.4257846220 11.5861889392 3 0.6120191266 16.6538875987 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.145932136235388 @@ 2 2 -123.985270426962600 @@ 2 3 -123.799035922299808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1756 % Double Excitation Contribution : 5.8244 % ||T1||/||T2|| : 4.0211 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 | | 0.944721 | | 2 1 | 2 5 | 62 | | -0.200988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099351 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076519 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.056777 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099625 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194088 Printed all double excitations greater than 0.048268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7889 % Double Excitation Contribution : 8.2111 % ||T1||/||T2|| : 3.3435 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 | | 0.927953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087681 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.196756 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072987 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1706 % Double Excitation Contribution : 88.8294 % ||T1||/||T2|| : 0.3546 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 | | 0.222723 | | 2 1 | 1 5 | 61 | | 0.074664 | | 2 1 | 3 5 | 63 | | 0.230124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.696576 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.549626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.066845 Printed all double excitations greater than 0.188499 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= 0.612019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265205 7.216605 2 0.425859 11.588214 3 0.612600 16.669703 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= 0.612600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265204 7.216575 2 0.425858 11.588187 3 0.612592 16.669472 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.798463189050238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1850 % Double Excitation Contribution : 5.8150 % ||T1||/||T2|| : 4.0245 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 | | 0.944758 | | 2 1 | 2 5 | 62 | | -0.201040 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099187 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076466 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.056747 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099577 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194098 Printed all double excitations greater than 0.048229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8056 % Double Excitation Contribution : 8.1944 % ||T1||/||T2|| : 3.3472 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 | | 0.928031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087443 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.196549 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072939 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191630 Printed all double excitations greater than 0.057252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2577 % Double Excitation Contribution : 88.7423 % ||T1||/||T2|| : 0.3562 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 | | 0.223812 | | 2 1 | 1 5 | 61 | | 0.074728 | | 2 1 | 3 5 | 63 | | 0.230861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.695823 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.549657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.067105 Printed all double excitations greater than 0.188406 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= 0.425858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265569 7.226500 2 0.426185 11.597093 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= 0.426185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265568 7.226485 2 0.426185 11.597080 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 -123.984870183903254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2292 % Double Excitation Contribution : 5.7708 % ||T1||/||T2|| : 4.0409 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 | | 0.944944 | | 2 1 | 2 5 | 62 | | -0.201274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.098487 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076312 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.056622 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099394 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194143 Printed all double excitations greater than 0.048045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8915 % Double Excitation Contribution : 8.1085 % ||T1||/||T2|| : 3.3664 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 | | 0.928436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086439 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.195411 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072411 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191720 Printed all double excitations greater than 0.056951 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265846 7.234047 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265846 7.234036 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.145209125302301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2620 % Double Excitation Contribution : 5.7380 % ||T1||/||T2|| : 4.0531 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 | | 0.945097 | | 2 1 | 2 5 | 62 | | -0.201377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097965 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076204 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.056530 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099250 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194177 Printed all double excitations greater than 0.047908 ******************************************************************************* -------------------------- 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= 0.646662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1709585256 4.6520181252 2 0.3982940396 10.8381321402 3 0.6081406326 16.5483484061 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.240096523294000 @@ 2 2 -124.012761009332507 @@ 2 3 -123.802914416381469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3986 % Double Excitation Contribution (+/-): 0.0733 % / 0.5281 % ||T1||/||T2|| : 12.8565 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 | | 0.881446 | | 2 1 | 2 5 | 62 | | -0.461422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027405 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026772 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8789 % Double Excitation Contribution (+/-): 0.1093 % / 1.0117 % ||T1||/||T2|| : 9.3915 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 | | 0.453918 | | 2 1 | 2 5 | 62 | | 0.877783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024235 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045077 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039194 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034172 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022434 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.029324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9507 % Double Excitation Contribution (+/-): 0.5407 % / 76.5085 % ||T1||/||T2|| : 0.5458 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 | | -0.459984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.679818 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.484008 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.185120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.095814 Printed all double excitations greater than 0.175555 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= 0.608141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171009 4.653405 2 0.398356 10.839814 3 0.608727 16.564317 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= 0.608727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171009 4.653389 2 0.398355 10.839799 3 0.608720 16.564126 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.802334607017428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3995 % Double Excitation Contribution (+/-): 0.0732 % / 0.5273 % ||T1||/||T2|| : 12.8659 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 | | 0.881421 | | 2 1 | 2 5 | 62 | | -0.461478 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027366 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026762 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8809 % Double Excitation Contribution (+/-): 0.1090 % / 1.0101 % ||T1||/||T2|| : 9.3998 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 | | 0.453967 | | 2 1 | 2 5 | 62 | | 0.877769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024218 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045031 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039176 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034162 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022432 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.029275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1851 % Double Excitation Contribution (+/-): 0.5380 % / 76.2769 % ||T1||/||T2|| : 0.5494 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 | | -0.462361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.678411 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.483691 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.185113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.096302 Printed all double excitations greater than 0.175288 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= 0.398355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171264 4.660344 2 0.398676 10.848514 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= 0.398676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171264 4.660337 2 0.398675 10.848507 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.012379734380588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4047 % Double Excitation Contribution (+/-): 0.0726 % / 0.5227 % ||T1||/||T2|| : 12.9223 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 | | 0.881287 | | 2 1 | 2 5 | 62 | | -0.461781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027174 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026677 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8922 % Double Excitation Contribution (+/-): 0.1074 % / 1.0004 % ||T1||/||T2|| : 9.4482 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 | | 0.454263 | | 2 1 | 2 5 | 62 | | 0.877679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024101 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044803 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039096 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034107 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022392 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.028923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021050 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171505 4.666884 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171505 4.666880 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.239550364316671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4095 % Double Excitation Contribution (+/-): 0.0721 % / 0.5184 % ||T1||/||T2|| : 12.9754 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 | | 0.881210 | | 2 1 | 2 5 | 62 | | -0.461974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026999 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026604 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015368 ******************************************************************************* -------------------------- 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= 0.650842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2651229127 7.2143614403 2 0.4257846220 11.5861889392 3 0.6120191266 16.6538875987 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.145932136235388 @@ 3 2 -123.985270426962614 @@ 3 3 -123.799035922299808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1756 % Double Excitation Contribution : 5.8244 % ||T1||/||T2|| : 4.0211 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 | | 0.944721 | | 3 1 | 2 5 | 62 | | -0.200988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099351 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076519 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.056777 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099625 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194088 Printed all double excitations greater than 0.048268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7889 % Double Excitation Contribution : 8.2111 % ||T1||/||T2|| : 3.3435 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 | | 0.927953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087681 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.196756 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072987 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1706 % Double Excitation Contribution : 88.8294 % ||T1||/||T2|| : 0.3546 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 | | 0.222723 | | 3 1 | 1 5 | 61 | | 0.074664 | | 3 1 | 3 5 | 63 | | 0.230124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.696576 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.549626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.066845 Printed all double excitations greater than 0.188499 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= 0.612019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265205 7.216605 2 0.425859 11.588214 3 0.612600 16.669703 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= 0.612600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265204 7.216575 2 0.425858 11.588187 3 0.612592 16.669472 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.798463189050253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1850 % Double Excitation Contribution : 5.8150 % ||T1||/||T2|| : 4.0245 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 | | 0.944758 | | 3 1 | 2 5 | 62 | | -0.201040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099187 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076466 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.056747 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099577 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194098 Printed all double excitations greater than 0.048229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8056 % Double Excitation Contribution : 8.1944 % ||T1||/||T2|| : 3.3472 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 | | 0.928031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087443 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.196549 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072939 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191630 Printed all double excitations greater than 0.057252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2577 % Double Excitation Contribution : 88.7423 % ||T1||/||T2|| : 0.3562 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 | | 0.223812 | | 3 1 | 1 5 | 61 | | 0.074728 | | 3 1 | 3 5 | 63 | | 0.230861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.695823 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.549657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.067105 Printed all double excitations greater than 0.188406 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= 0.425858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265569 7.226500 2 0.426185 11.597093 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= 0.426185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265568 7.226485 2 0.426185 11.597080 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 -123.984870183903254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2292 % Double Excitation Contribution : 5.7708 % ||T1||/||T2|| : 4.0409 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 | | 0.944944 | | 3 1 | 2 5 | 62 | | -0.201274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.098487 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076312 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.056622 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099394 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194143 Printed all double excitations greater than 0.048045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8915 % Double Excitation Contribution : 8.1085 % ||T1||/||T2|| : 3.3664 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 | | 0.928436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086439 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.195411 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.072411 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | -0.066193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191720 Printed all double excitations greater than 0.056951 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265846 7.234047 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265846 7.234036 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.145209125302301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2620 % Double Excitation Contribution : 5.7380 % ||T1||/||T2|| : 4.0531 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 | | 0.945097 | | 3 1 | 2 5 | 62 | | -0.201377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.097965 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076204 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.056530 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.099250 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.056530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194177 Printed all double excitations greater than 0.047908 ******************************************************************************* -------------------------- 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= 0.646662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1709585256 4.6520181252 2 0.3982940396 10.8381321402 3 0.6081406326 16.5483484061 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.240096523294000 @@ 3 2 -124.012761009332507 @@ 3 3 -123.802914416381469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3986 % Double Excitation Contribution (+/-): 0.0733 % / 0.5281 % ||T1||/||T2|| : 12.8565 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 | | 0.881446 | | 3 1 | 2 5 | 62 | | -0.461422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027405 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026772 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8789 % Double Excitation Contribution (+/-): 0.1093 % / 1.0117 % ||T1||/||T2|| : 9.3915 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 | | 0.453918 | | 3 1 | 2 5 | 62 | | 0.877783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024235 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.029324 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045077 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039194 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034172 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9507 % Double Excitation Contribution (+/-): 0.5407 % / 76.5085 % ||T1||/||T2|| : 0.5458 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 | | -0.459984 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.679818 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.484008 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.185120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.095814 Printed all double excitations greater than 0.175555 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= 0.608141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171009 4.653405 2 0.398356 10.839814 3 0.608727 16.564317 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= 0.608727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171009 4.653389 2 0.398355 10.839799 3 0.608720 16.564126 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.802334607017428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3995 % Double Excitation Contribution (+/-): 0.0732 % / 0.5273 % ||T1||/||T2|| : 12.8659 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 | | 0.881421 | | 3 1 | 2 5 | 62 | | -0.461478 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027366 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026762 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8809 % Double Excitation Contribution (+/-): 0.1090 % / 1.0101 % ||T1||/||T2|| : 9.3998 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 | | 0.453967 | | 3 1 | 2 5 | 62 | | 0.877769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024218 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.029275 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045031 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039176 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034162 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1851 % Double Excitation Contribution (+/-): 0.5380 % / 76.2769 % ||T1||/||T2|| : 0.5494 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 | | -0.462361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.678411 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.483691 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.185113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.096302 Printed all double excitations greater than 0.175288 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= 0.398355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171264 4.660344 2 0.398676 10.848514 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= 0.398676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171264 4.660337 2 0.398675 10.848507 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.012379734380588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4047 % Double Excitation Contribution (+/-): 0.0726 % / 0.5227 % ||T1||/||T2|| : 12.9223 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 | | 0.881287 | | 3 1 | 2 5 | 62 | | -0.461781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027174 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026677 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8922 % Double Excitation Contribution (+/-): 0.1074 % / 1.0004 % ||T1||/||T2|| : 9.4482 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 | | 0.454263 | | 3 1 | 2 5 | 62 | | 0.877679 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024101 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.028923 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044803 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039096 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.034107 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021050 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171505 4.666884 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171505 4.666880 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.239550364316671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4095 % Double Excitation Contribution (+/-): 0.0721 % / 0.5184 % ||T1||/||T2|| : 12.9754 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 | | 0.881210 | | 3 1 | 2 5 | 62 | | -0.461974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026999 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026604 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.022475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015368 ******************************************************************************* -------------------------- 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= 0.613904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4702110144 12.7950925729 2 0.6060185043 16.4906023599 3 0.6111169442 16.6293379647 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.940844034523508 @@ 4 2 -123.805036544595765 @@ 4 3 -123.799938104777169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5281 % Double Excitation Contribution : 81.4719 % ||T1||/||T2|| : 0.4769 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 | | -0.107571 | | 3 2 | 1 1 | 31 | | -0.107571 | | 4 1 | 1 5 | 25 | | -0.391291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.678580 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.395730 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.395730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.086089 Printed all double excitations greater than 0.180524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4783 % Double Excitation Contribution : 8.5217 % ||T1||/||T2|| : 3.2764 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 | | 0.607229 | | 2 3 | 2 1 | 47 | | -0.282307 | | 3 2 | 1 1 | 31 | | -0.607229 | | 3 2 | 2 1 | 32 | | 0.282307 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.081696 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.081696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191289 Printed all double excitations greater than 0.058384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6288 % Double Excitation Contribution : 7.3712 % ||T1||/||T2|| : 3.5449 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 | | -0.573832 | | 2 3 | 2 1 | 47 | | 0.262349 | | 3 2 | 1 1 | 31 | | -0.573832 | | 3 2 | 2 1 | 32 | | 0.262349 | | 4 1 | 1 5 | 25 | | 0.341216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.058314 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.058314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192488 Printed all double excitations greater than 0.054300 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= 0.611117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470239 12.795864 2 0.606021 16.490668 3 0.611118 16.629368 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.799937005482207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5281 % Double Excitation Contribution : 81.4719 % ||T1||/||T2|| : 0.4769 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 | | -0.107566 | | 3 2 | 1 1 | 31 | | -0.107566 | | 4 1 | 1 5 | 25 | | -0.391294 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.678580 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.395730 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.395730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.086089 Printed all double excitations greater than 0.180524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4783 % Double Excitation Contribution : 8.5217 % ||T1||/||T2|| : 3.2764 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 | | 0.607229 | | 2 3 | 2 1 | 47 | | -0.282307 | | 3 2 | 1 1 | 31 | | -0.607229 | | 3 2 | 2 1 | 32 | | 0.282307 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.081696 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.081696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191289 Printed all double excitations greater than 0.058384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6288 % Double Excitation Contribution : 7.3712 % ||T1||/||T2|| : 3.5449 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 | | -0.573831 | | 2 3 | 2 1 | 47 | | 0.262349 | | 3 2 | 1 1 | 31 | | -0.573831 | | 3 2 | 2 1 | 32 | | 0.262349 | | 4 1 | 1 5 | 25 | | 0.341220 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.058314 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.058314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192488 Printed all double excitations greater than 0.054300 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= 0.606021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470292 12.797290 2 0.606033 16.490993 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.805022196250249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5357 % Double Excitation Contribution : 81.4643 % ||T1||/||T2|| : 0.4770 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 | | -0.107589 | | 3 2 | 1 1 | 31 | | -0.107589 | | 4 1 | 1 5 | 25 | | -0.391375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.678525 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.395733 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.395733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.086106 Printed all double excitations greater than 0.180515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4839 % Double Excitation Contribution : 8.5161 % ||T1||/||T2|| : 3.2776 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 | | 0.607254 | | 2 3 | 2 1 | 47 | | -0.282305 | | 3 2 | 1 1 | 31 | | -0.607254 | | 3 2 | 2 1 | 32 | | 0.282305 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.081685 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.081685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191294 Printed all double excitations greater than 0.058365 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471606 12.833053 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471594 12.832725 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.939461070261473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8105 % Double Excitation Contribution : 81.1895 % ||T1||/||T2|| : 0.4813 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 | | -0.108031 | | 3 2 | 1 1 | 31 | | -0.108031 | | 4 1 | 1 5 | 25 | | -0.394540 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.676690 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.395542 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.395542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.086742 Printed all double excitations greater than 0.180210 ******************************************************************************* -------------------------- 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= 0.604815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4712376634 12.8230291142 2 0.5756423979 15.6640264578 3 0.6024420476 16.3932820222 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.939817385491494 @@ 4 2 -123.835412650999402 @@ 4 3 -123.808613001307194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4147 % Double Excitation Contribution (+/-): 0.6721 % / 85.9132 % ||T1||/||T2|| : 0.3936 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 | | -0.232562 | | 2 3 | 2 1 | 47 | | 0.109998 | | 3 2 | 1 1 | 31 | | 0.232562 | | 3 2 | 2 1 | 32 | | -0.109998 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.692817 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.406322 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.406322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.073252 Printed all double excitations greater than 0.186102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5560 % Double Excitation Contribution (+/-): 0.3143 % / 1.1297 % ||T1||/||T2|| : 8.2614 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 | | -0.415410 | | 2 3 | 2 1 | 47 | | 0.212100 | | 3 2 | 1 1 | 31 | | -0.415410 | | 3 2 | 2 1 | 32 | | 0.212100 | | 4 1 | 1 5 | 25 | | 0.732003 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.027554 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.026879 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.026701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3242 % Double Excitation Contribution (+/-): 0.2683 % / 2.4075 % ||T1||/||T2|| : 6.0309 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 | | 0.455985 | | 2 3 | 2 1 | 47 | | -0.211622 | | 3 2 | 1 1 | 31 | | 0.455985 | | 3 2 | 2 1 | 32 | | -0.211622 | | 4 1 | 1 5 | 25 | | 0.672835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.065278 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.065278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032716 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= 0.602442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471267 12.823816 2 0.575641 15.663995 3 0.602440 16.393215 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.808615462176903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4159 % Double Excitation Contribution (+/-): 0.6719 % / 85.9122 % ||T1||/||T2|| : 0.3936 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 | | -0.232572 | | 2 3 | 2 1 | 47 | | 0.110005 | | 3 2 | 1 1 | 31 | | 0.232572 | | 3 2 | 2 1 | 32 | | -0.110005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.692805 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.406328 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.406328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.073255 Printed all double excitations greater than 0.186101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5558 % Double Excitation Contribution (+/-): 0.3144 % / 1.1298 % ||T1||/||T2|| : 8.2610 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 | | -0.415482 | | 2 3 | 2 1 | 47 | | 0.212133 | | 3 2 | 1 1 | 31 | | -0.415482 | | 3 2 | 2 1 | 32 | | 0.212133 | | 4 1 | 1 5 | 25 | | 0.731899 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.027549 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.026874 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.026697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3243 % Double Excitation Contribution (+/-): 0.2683 % / 2.4074 % ||T1||/||T2|| : 6.0310 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 | | 0.455934 | | 2 3 | 2 1 | 47 | | -0.211596 | | 3 2 | 1 1 | 31 | | 0.455934 | | 3 2 | 2 1 | 32 | | -0.211596 | | 4 1 | 1 5 | 25 | | 0.672923 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.065279 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.065279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032715 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= 0.575641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471583 12.832429 2 0.575676 15.664948 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.835378766639849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4495 % Double Excitation Contribution (+/-): 0.6698 % / 85.8807 % ||T1||/||T2|| : 0.3942 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 | | -0.232855 | | 2 3 | 2 1 | 47 | | 0.110167 | | 3 2 | 1 1 | 31 | | 0.232855 | | 3 2 | 2 1 | 32 | | -0.110167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.692540 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.406369 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.406369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.073347 Printed all double excitations greater than 0.186065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5586 % Double Excitation Contribution (+/-): 0.3137 % / 1.1277 % ||T1||/||T2|| : 8.2690 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 | | -0.415542 | | 2 3 | 2 1 | 47 | | 0.212154 | | 3 2 | 1 1 | 31 | | -0.415542 | | 3 2 | 2 1 | 32 | | 0.212154 | | 4 1 | 1 5 | 25 | | 0.731841 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.027537 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.026868 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.026692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024012 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472772 12.864793 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472761 12.864481 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.938294039068211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6202 % Double Excitation Contribution (+/-): 0.6628 % / 85.7170 % ||T1||/||T2|| : 0.3971 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 | | -0.234290 | | 2 3 | 2 1 | 47 | | 0.110958 | | 3 2 | 1 1 | 31 | | 0.234290 | | 3 2 | 2 1 | 32 | | -0.110958 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.691449 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.406332 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.406332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.073811 Printed all double excitations greater than 0.185881 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0432318828 Total MP2 energy: -124.3883383245 Total CC2 energy: -124.3914349867 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3283004 | 8.93351 | 72053.604 | 97.34 | | ^1A1 | 2 | 0.4023105 | 10.94742 | 88296.940 | 97.91 | | ^1A1 | 3 | 0.6076252 | 16.53432 | 133358.310 | 95.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2960749 | 8.05661 | 64980.936 | 99.46 | | ^3A1 | 2 | 0.3459085 | 9.41265 | 75918.139 | 99.69 | | ^3A1 | 3 | 0.5676053 | 15.44533 | 124574.958 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2691234 | 7.32322 | 59065.752 | 97.10 | | ^1B1 | 2 | 0.4317421 | 11.74830 | 94756.446 | 97.19 | | ^1B1 | 3 | 0.6792663 | 18.48378 | 149081.718 | 94.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1674098 | 4.55545 | 36742.210 | 99.70 | | ^3B1 | 2 | 0.3992084 | 10.86301 | 87616.114 | 99.52 | | ^3B1 | 3 | 0.6604763 | 17.97248 | 144957.797 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2691234 | 7.32322 | 59065.752 | 97.10 | | ^1B2 | 2 | 0.4317421 | 11.74830 | 94756.446 | 97.19 | | ^1B2 | 3 | 0.6792663 | 18.48378 | 149081.718 | 94.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1674098 | 4.55545 | 36742.210 | 99.70 | | ^3B2 | 2 | 0.3992084 | 10.86301 | 87616.114 | 99.52 | | ^3B2 | 3 | 0.6604763 | 17.97248 | 144957.797 | 98.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6076251 | 16.53432 | 133358.287 | 93.89 | | ^1A2 | 2 | 0.6089711 | 16.57095 | 133653.714 | 95.57 | | ^1A2 | 3 | 0.6138893 | 16.70478 | 134733.119 | 95.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5762948 | 15.68178 | 126482.090 | 99.21 | | ^3A2 | 2 | 0.6069850 | 16.51690 | 133217.803 | 99.02 | | ^3A2 | 3 | 0.6079403 | 16.54290 | 133427.478 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0631346080 2 ^1A1 -123.9891245221 3 ^1A1 -123.7838098104 1 ^3A1 -124.0953600540 2 ^3A1 -124.0455264897 3 ^3A1 -123.8238297067 1 ^1B1 -124.1223116172 2 ^1B1 -123.9596928487 3 ^1B1 -123.7121686927 1 ^3B1 -124.2240251571 2 ^3B1 -123.9922265956 3 ^3B1 -123.7309586598 1 ^1B2 -124.1223116172 2 ^1B2 -123.9596928487 3 ^1B2 -123.7121686927 1 ^3B2 -124.2240251571 2 ^3B2 -123.9922265956 3 ^3B2 -123.7309586598 1 ^1A2 -123.7838099147 2 ^1A2 -123.7824638502 3 ^1A2 -123.7775457225 1 ^3A2 -123.8151401759 2 ^3A2 -123.7844500078 3 ^3A2 -123.7834946617 Total SCF energy: -124.0432318828 Total RSTAR energy: -124.3914349867 Total CCSD energy: -124.4008663116 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3287453 | 8.94562 | 72151.260 | 95.58 | | ^1A1 | 2 | 0.3979587 | 10.82901 | 87341.844 | 95.03 | | ^1A1 | 3 | 0.5019475 | 13.65869 | 110164.734 | 34.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2989391 | 8.13455 | 65609.548 | 99.10 | | ^3A1 | 2 | 0.3499601 | 9.52290 | 76807.354 | 99.38 | | ^3A1 | 3 | 0.5672890 | 15.43672 | 124505.539 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2677566 | 7.28603 | 58765.779 | 94.88 | | ^1B1 | 2 | 0.4283927 | 11.65716 | 94021.334 | 93.11 | | ^1B1 | 3 | 0.6508421 | 17.71031 | 142843.327 | 24.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1714123 | 4.66437 | 37620.650 | 99.48 | | ^3B1 | 2 | 0.4003131 | 10.89307 | 87858.575 | 99.04 | | ^3B1 | 3 | 0.6466620 | 17.59657 | 141925.904 | 55.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2677566 | 7.28603 | 58765.779 | 94.88 | | ^1B2 | 2 | 0.4283927 | 11.65716 | 94021.334 | 93.11 | | ^1B2 | 3 | 0.6508421 | 17.71031 | 142843.327 | 24.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1714123 | 4.66437 | 37620.650 | 99.48 | | ^3B2 | 2 | 0.4003131 | 10.89307 | 87858.575 | 99.04 | | ^3B2 | 3 | 0.6466620 | 17.59657 | 141925.904 | 55.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5019495 | 13.65874 | 110165.174 | 27.43 | | ^1A2 | 2 | 0.6097062 | 16.59095 | 133815.032 | 94.01 | | ^1A2 | 3 | 0.6139040 | 16.70518 | 134736.360 | 94.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5107561 | 13.89838 | 112098.013 | 23.97 | | ^3A2 | 2 | 0.5775570 | 15.71612 | 126759.105 | 98.90 | | ^3A2 | 3 | 0.6048153 | 16.45786 | 132741.618 | 98.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0721209770 2 ^1A1 -124.0029075867 3 ^1A1 -123.8989188458 1 ^3A1 -124.1019272118 2 ^3A1 -124.0509062528 3 ^3A1 -123.8335773276 1 ^1B1 -124.1331097194 2 ^1B1 -123.9724735903 3 ^1B1 -123.7500242171 1 ^3B1 -124.2294540153 2 ^3B1 -124.0005531834 3 ^3B1 -123.7542043081 1 ^1B2 -124.1331097194 2 ^1B2 -123.9724735903 3 ^1B2 -123.7500242171 1 ^3B2 -124.2294540153 2 ^3B2 -124.0005531834 3 ^3B2 -123.7542043081 1 ^1A2 -123.8989168410 2 ^1A2 -123.7911601602 3 ^1A2 -123.7869622812 1 ^3A2 -123.8901101769 2 ^3A2 -123.8233093283 3 ^3A2 -123.7960509934 Total SCF energy: -124.0432318828 Total RSTAR energy: -124.4008663116 Total CC3 energy: -124.4110550489 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3249771 | 8.84308 | 71324.224 | 94.83 | | ^1A1 | 2 | 0.3957855 | 10.76987 | 86864.867 | 94.19 | | ^1A1 | 3 | 0.4715958 | 12.83277 | 103503.303 | 24.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2956567 | 8.04523 | 64889.148 | 98.94 | | ^3A1 | 2 | 0.3494868 | 9.51002 | 76703.476 | 99.29 | | ^3A1 | 3 | 0.5661687 | 15.40623 | 124259.657 | 98.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2658459 | 7.23404 | 58346.436 | 94.26 | | ^1B1 | 2 | 0.4261849 | 11.59708 | 93536.765 | 91.89 | | ^1B1 | 3 | 0.6125919 | 16.66947 | 134448.371 | 11.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1715047 | 4.66688 | 37640.927 | 99.41 | | ^3B1 | 2 | 0.3986753 | 10.84851 | 87499.117 | 98.89 | | ^3B1 | 3 | 0.6087204 | 16.56413 | 133598.693 | 23.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2658459 | 7.23404 | 58346.436 | 94.26 | | ^1B2 | 2 | 0.4261849 | 11.59708 | 93536.765 | 91.89 | | ^1B2 | 3 | 0.6125919 | 16.66947 | 134448.371 | 11.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1715047 | 4.66688 | 37640.927 | 99.41 | | ^3B2 | 2 | 0.3986753 | 10.84851 | 87499.117 | 98.89 | | ^3B2 | 3 | 0.6087204 | 16.56413 | 133598.693 | 23.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4715940 | 12.83272 | 103502.914 | 18.81 | | ^1A2 | 2 | 0.6060329 | 16.49099 | 133008.836 | 91.48 | | ^1A2 | 3 | 0.6111180 | 16.62937 | 134124.906 | 92.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4727610 | 12.86448 | 103759.047 | 13.62 | | ^3A2 | 2 | 0.5756763 | 15.66495 | 126346.339 | 98.56 | | ^3A2 | 3 | 0.6024396 | 16.39322 | 132220.205 | 97.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0860779681 2 ^1A1 -124.0152695917 3 ^1A1 -123.9394592958 1 ^3A1 -124.1153983316 2 ^3A1 -124.0615682932 3 ^3A1 -123.8448863869 1 ^1B1 -124.1452091253 2 ^1B1 -123.9848701839 3 ^1B1 -123.7984631891 1 ^3B1 -124.2395503643 2 ^3B1 -124.0123797344 3 ^3B1 -123.8023346070 1 ^1B2 -124.1452091253 2 ^1B2 -123.9848701839 3 ^1B2 -123.7984631891 1 ^3B2 -124.2395503643 2 ^3B2 -124.0123797344 3 ^3B2 -123.8023346070 1 ^1A2 -123.9394610703 2 ^1A2 -123.8050221963 3 ^1A2 -123.7999370055 1 ^3A2 -123.9382940391 2 ^3A2 -123.8353787666 3 ^3A2 -123.8086154622 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24517.773 2491.081 Date and time (Linux) : Wed Oct 9 16:23:01 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 48 minutes 39 seconds Total wall time used in DALTON: 41 minutes 31 seconds Date and time (Linux) : Wed Oct 9 16:23:01 2019 Host name : nazare063.cluster