************************************************************************ *************** 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 15:50:43 2019 Host name : nazare079.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 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.17402422 Isotope 1 5 : 0.00000000 0.00000000 -2.02597578 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 -2.0259757793 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1740242207 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.986944 0.000000 1.000000 0.000000 IC 19.986944 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25285.46 MHz ( 0.843432 cm-1) @ Nuclear repulsion energy : 14.062500000000 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 0.43633909 1.10906327 3.69943686 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.66 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383310 -7.696494 -1.645536 -0.792599 -0.432654 -0.234507 Huckel EWMO eigenvalues for symmetry : 2 -0.744883 -0.295017 Huckel EWMO eigenvalues for symmetry : 3 -0.744883 -0.295017 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:50:43 2019 Host name : nazare079.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 -123.962467190 1.52D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.988708 @ MULPOP B 0.68; F -0.68; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.046939275 7.50D-01 -8.45D-02 5 1 1 0 Virial theorem: -V/T = 2.013477 @ MULPOP B 0.39; F -0.39; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.067351687 1.38D-01 -2.04D-02 5 1 1 0 Virial theorem: -V/T = 2.002278 @ MULPOP B 0.46; F -0.46; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.069476236 4.78D-02 -2.12D-03 5 1 1 0 Virial theorem: -V/T = 2.003513 @ MULPOP B 0.45; F -0.45; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.069977669 2.05D-02 -5.01D-04 5 1 1 0 Virial theorem: -V/T = 2.003496 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 6 -124.070093320 3.44D-03 -1.16D-04 5 1 1 0 Virial theorem: -V/T = 2.003488 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 7 -124.070095787 5.19D-04 -2.47D-06 5 1 1 0 Virial theorem: -V/T = 2.003497 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 8 -124.070095831 5.95D-05 -4.32D-08 5 1 1 0 Virial theorem: -V/T = 2.003495 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 9 -124.070095831 5.95D-06 -4.20D-10 5 1 1 0 Virial theorem: -V/T = 2.003495 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 10 -124.070095831 1.50D-06 -5.34D-12 5 1 1 0 Virial theorem: -V/T = 2.003495 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 11 -124.070095831 4.35D-07 -3.98D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.070095830954 4.35D-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 -26.26607974 -7.80106074 -1.51646744 -0.68549192 -0.45753210 0.14580691 0.18654051 0.35261019 0.52379111 0.63456635 0.78423638 0.99949860 1.15819195 1.55316244 1.83342417 1.90913336 1.98190415 2.36983770 2.39439576 2.67931515 3.12955698 3.65613399 3.97711022 4.85694645 5.51276759 2 B1 -0.60501478 0.03518732 0.28368972 0.59509207 1.03066947 1.13709763 1.79451951 1.87235298 2.06725679 2.40444001 2.87793679 4.07724131 7.43447979 7.50902260 9.08326879 9.14702777 3 B2 -0.60501478 0.03518732 0.28368972 0.59509207 1.03066947 1.13709763 1.79451951 1.87235298 2.06725679 2.40444001 2.87793679 4.07724131 7.43447979 7.50902260 9.08326879 9.14702777 4 A2 0.52379111 1.83342417 1.98190415 2.39439576 7.43822627 8.91724938 E(LUMO) : 0.03518732 au (symmetry 3) - E(HOMO) : -0.45753210 au (symmetry 1) ------------------------------------------ gap : 0.49271942 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.394 0.079 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.070095830954 @ Nuclear repulsion: 14.062500000000 @ Electronic energy: -138.132595830954 @ Final gradient norm: 0.000000434771 Date and time (Linux) : Wed Oct 9 15:50:43 2019 Host name : nazare079.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 0.0001 0.9983 -0.0059 0.0084 -0.0058 0.0035 0.0002 2 B :s 0.0005 -0.0084 0.0782 -0.5524 -0.8291 0.2825 0.3712 3 B :s -0.0000 0.0025 -0.0044 -0.0181 -0.0133 0.0022 1.0968 4 B :s 0.0001 -0.0016 -0.0106 0.1591 -0.0348 0.1804 -4.7697 5 B :pz -0.0003 0.0098 0.0822 -0.2054 0.4429 0.6899 -0.1398 6 B :pz 0.0013 -0.0082 -0.0247 0.0440 -0.0197 -0.5605 -0.1532 7 B :pz 0.0004 -0.0031 -0.0203 0.0864 -0.0790 0.8905 0.1803 8 B :dxx -0.0000 0.0006 -0.0030 0.0024 -0.0063 0.0049 0.1523 9 B :dyy -0.0000 0.0006 -0.0030 0.0024 -0.0063 0.0049 0.1523 10 B :dzz -0.0000 0.0007 0.0076 -0.0194 0.0128 -0.0069 0.1432 11 B :dxx -0.0001 0.0016 -0.0052 -0.0067 -0.0047 0.0170 0.8151 12 B :dyy -0.0001 0.0016 -0.0052 -0.0067 -0.0047 0.0170 0.8151 13 B :dzz 0.0003 0.0008 0.0039 -0.0161 0.0135 -0.0121 0.8620 14 B :fxxz -0.0001 0.0001 -0.0003 0.0009 -0.0014 0.0423 0.0091 15 B :fyyz -0.0001 0.0001 -0.0003 0.0009 -0.0014 0.0423 0.0091 16 B :fzzz -0.0000 -0.0001 0.0039 -0.0064 0.0016 0.0400 0.0094 17 F :s 0.9949 0.0001 -0.0071 0.0032 -0.0004 -0.0048 0.0019 18 F :s -0.0179 0.0006 0.9427 0.1695 0.0388 -0.2347 0.0665 19 F :s 0.0063 -0.0004 0.0021 -0.0033 -0.0005 0.0790 -0.0275 20 F :s -0.0002 0.0027 0.0066 0.0694 0.0196 -0.7242 0.1769 21 F :pz -0.0014 -0.0004 -0.0281 0.7390 -0.4277 0.2768 0.0694 22 F :pz 0.0002 -0.0006 -0.0164 0.0028 0.0043 -0.0125 -0.0470 23 F :pz 0.0011 -0.0011 0.0033 0.0073 -0.0381 0.1126 0.0815 27 F :dxx 0.0027 -0.0003 0.0012 -0.0006 -0.0018 0.0629 -0.0265 28 F :dyy 0.0027 -0.0003 0.0012 -0.0006 -0.0018 0.0629 -0.0265 29 F :dzz 0.0026 -0.0001 0.0051 -0.0141 0.0040 0.0599 -0.0087 Orbital 8 9 10 11 12 13 14 1 B :s 0.0263 -0.0000 0.2019 0.4469 0.1550 0.0743 -0.0664 2 B :s 0.3614 -0.0000 1.1079 2.6284 0.5602 0.3282 -0.2402 3 B :s 0.2077 0.0000 -0.1983 -1.4445 0.1327 -0.0309 -0.5211 4 B :s -1.0661 0.0000 0.3060 3.2074 -1.1767 0.4239 0.7669 5 B :pz 0.5865 -0.0000 0.3745 -0.2991 -0.3798 3.1200 3.9514 6 B :pz 1.2952 0.0000 0.5514 -0.3244 0.5920 -4.2837 -7.6150 7 B :pz -1.4775 0.0000 0.1096 -0.0125 -0.4368 -0.0091 -1.2417 8 B :dxx 0.0275 0.0230 -0.0188 -0.1991 -0.0023 -0.0293 -0.0606 9 B :dyy 0.0275 -0.0230 -0.0188 -0.1991 -0.0023 -0.0293 -0.0606 10 B :dzz 0.0266 -0.0000 -0.0549 -0.1864 0.0679 0.0846 -0.0989 11 B :dxx 0.2125 -0.5116 -0.5066 -1.2343 0.2961 -0.0475 -0.2002 12 B :dyy 0.2125 0.5116 -0.5066 -1.2343 0.2961 -0.0475 -0.2002 13 B :dzz -0.0492 0.0000 0.7295 -1.7156 -0.2144 0.1306 -1.4329 14 B :fxxz -0.0704 -0.0039 -0.0238 0.0081 -0.0368 0.2787 0.3240 15 B :fyyz -0.0704 0.0039 -0.0238 0.0081 -0.0368 0.2787 0.3240 16 B :fzzz -0.1005 -0.0000 0.0286 -0.0233 0.0250 0.3829 0.4046 17 F :s -0.0109 0.0000 0.0573 -0.0330 0.0248 0.0636 -0.1405 18 F :s -0.0950 0.0000 -0.0679 0.0018 -0.0681 0.5038 -0.7009 19 F :s -0.1062 0.0000 -0.0477 0.0053 -0.3403 0.6456 -0.8281 20 F :s 0.8248 -0.0000 -1.1413 0.8905 1.7819 -3.6404 6.6161 21 F :pz 0.4094 -0.0000 0.0875 -0.0207 -0.2764 0.0064 -0.0816 22 F :pz -0.0324 0.0000 -0.2330 0.1428 -1.1165 -0.4037 0.7328 23 F :pz 0.0234 0.0000 1.0391 -0.7537 1.3146 0.7862 -2.4112 24 F :dxx -0.0093 -0.0009 -0.0146 0.0055 -0.0360 0.0491 -0.0572 25 F :dyy -0.0093 0.0009 -0.0146 0.0055 -0.0360 0.0491 -0.0572 26 F :dzz -0.0087 0.0000 -0.0025 0.0011 -0.0301 0.0612 -0.0638 27 F :dxx -0.0933 -0.0070 -0.0040 -0.0191 -0.2457 0.4819 -0.6216 28 F :dyy -0.0933 0.0070 -0.0040 -0.0191 -0.2457 0.4819 -0.6216 29 F :dzz -0.0536 0.0000 -0.0464 0.0178 -0.2406 0.5093 -0.7153 30 F :fxxz 0.0050 0.0003 0.0150 -0.0079 0.0749 0.0214 -0.0462 31 F :fyyz 0.0050 -0.0003 0.0150 -0.0079 0.0749 0.0214 -0.0462 32 F :fzzz 0.0018 -0.0000 0.0162 -0.0090 0.0759 0.0255 -0.0445 Orbital 15 8 B :dxx 0.0299 9 B :dyy -0.0299 11 B :dxx -0.0344 12 B :dyy 0.0344 14 B :fxxz 0.4626 15 B :fyyz -0.4626 27 F :dxx 0.1481 28 F :dyy -0.1481 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1150 -0.8106 0.2403 0.1194 0.2154 -4.6189 0.0495 2 B :px 0.0160 0.2271 1.7775 -0.1888 -0.4373 6.9443 -0.3090 3 B :px -0.0005 -0.3998 -1.4382 0.1019 -0.3590 0.5988 0.0495 4 B :dxz -0.0114 -0.0025 0.0092 -0.0433 -0.0180 -0.0092 0.5254 5 B :dxz -0.0296 0.0186 -0.0003 1.1026 -0.5233 0.0465 -0.3310 6 B :fxxx 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784 7 B :fxyy 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784 8 B :fxzz -0.0087 -0.0142 -0.1183 0.0139 -0.0102 -0.4916 0.4789 9 F :px -0.9350 0.2322 0.0022 -0.2486 -0.2452 -0.0559 -0.2500 10 F :px 0.0070 -0.0505 -0.0474 -0.1184 -1.3865 -0.0503 0.1835 11 F :px -0.0432 0.0892 0.0583 -0.1119 1.7578 -0.0091 0.0718 13 F :dxz 0.0135 0.0063 -0.0088 0.0043 0.0403 -0.0154 -0.3749 14 F :fxxx -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159 15 F :fxyy -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159 16 F :fxzz -0.0021 0.0035 0.0044 0.0082 0.0952 0.0029 -0.0085 Orbital 8 9 10 11 1 B :px 0.0000 -0.0519 0.3406 0.4485 2 B :px -0.0000 -0.1242 -5.5180 -0.4356 3 B :px -0.0000 0.1273 0.6268 -0.2098 4 B :dxz 0.0000 -1.0868 0.0323 -0.1032 5 B :dxz -0.0000 0.7165 -0.0887 -0.3908 6 B :fxxx -0.2041 -0.0442 0.8666 0.0900 7 B :fxyy 0.6124 -0.0442 0.8666 0.0900 8 B :fxzz -0.0000 0.3325 0.7707 -0.4793 9 F :px 0.0000 0.0269 -0.0228 0.0660 10 F :px -0.0000 -0.0465 0.0321 -0.2409 11 F :px 0.0000 -0.3320 0.1161 0.5376 12 F :dxz -0.0000 -0.0102 -0.0008 -0.0022 13 F :dxz 0.0000 -0.0811 -0.0593 -1.0446 14 F :fxxx -0.0005 0.0083 -0.0026 0.0172 15 F :fxyy 0.0016 0.0083 -0.0026 0.0172 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1150 -0.8106 0.2403 0.1194 0.2154 -4.6189 0.0495 2 B :py 0.0160 0.2271 1.7775 -0.1888 -0.4373 6.9443 -0.3090 3 B :py -0.0005 -0.3998 -1.4382 0.1019 -0.3590 0.5988 0.0495 4 B :dyz -0.0114 -0.0025 0.0092 -0.0433 -0.0180 -0.0092 0.5254 5 B :dyz -0.0296 0.0186 -0.0003 1.1026 -0.5233 0.0465 -0.3310 6 B :fxxy 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784 7 B :fyyy 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784 8 B :fyzz -0.0087 -0.0142 -0.1183 0.0139 -0.0102 -0.4916 0.4789 9 F :py -0.9350 0.2322 0.0022 -0.2486 -0.2452 -0.0559 -0.2500 10 F :py 0.0070 -0.0505 -0.0474 -0.1184 -1.3865 -0.0503 0.1835 11 F :py -0.0432 0.0892 0.0583 -0.1119 1.7578 -0.0091 0.0718 13 F :dyz 0.0135 0.0063 -0.0088 0.0043 0.0403 -0.0154 -0.3749 14 F :fxxy -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159 15 F :fyyy -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159 16 F :fyzz -0.0021 0.0035 0.0044 0.0082 0.0952 0.0029 -0.0085 Orbital 8 9 10 11 1 B :py 0.0000 -0.0519 0.3406 0.4485 2 B :py -0.0000 -0.1242 -5.5180 -0.4356 3 B :py 0.0000 0.1273 0.6268 -0.2098 4 B :dyz 0.0000 -1.0868 0.0323 -0.1032 5 B :dyz -0.0000 0.7165 -0.0887 -0.3908 6 B :fxxy 0.6124 -0.0442 0.8666 0.0900 7 B :fyyy -0.2041 -0.0442 0.8666 0.0900 8 B :fyzz -0.0000 0.3325 0.7707 -0.4793 9 F :py -0.0000 0.0269 -0.0228 0.0660 10 F :py -0.0000 -0.0465 0.0321 -0.2409 11 F :py 0.0000 -0.3320 0.1161 0.5376 12 F :dyz -0.0000 -0.0102 -0.0008 -0.0022 13 F :dyz -0.0000 -0.0811 -0.0593 -1.0446 14 F :fxxy 0.0016 0.0083 -0.0026 0.0172 15 F :fyyy -0.0005 0.0083 -0.0026 0.0172 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0460 -0.0599 1.1924 0.0993 0.0005 -0.0115 2 B :dxy 1.0233 0.0688 -0.6119 -0.1425 0.0202 0.0399 3 B :fxyz 0.0078 -0.9252 -0.0167 -0.3910 0.0591 0.0494 4 F :dxy 0.0018 0.0073 0.0003 -0.0086 -0.0227 1.1604 5 F :dxy 0.0140 -0.2961 -0.0657 0.9678 0.0060 -0.5851 6 F :fxyz -0.0007 0.0110 -0.0022 0.0018 1.0011 0.0225 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:50:43 2019 Host name : nazare079.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 : -124.4315591398439693 Iter. 1: Coupled cluster CC2 energy : -124.4309350709136766 Iter. 2: Coupled cluster CC2 energy : -124.4379227891315480 Iter. 3: Coupled cluster CC2 energy : -124.4419042704984690 Iter. 4: Coupled cluster CC2 energy : -124.4426369664036685 Iter. 5: Coupled cluster CC2 energy : -124.4427542779090885 Iter. 6: Coupled cluster CC2 energy : -124.4428515606631862 Iter. 7: Coupled cluster CC2 energy : -124.4428803540218240 Iter. 8: Coupled cluster CC2 energy : -124.4428721411467365 Iter. 9: Coupled cluster CC2 energy : -124.4428715623361512 Iter. 10: Coupled cluster CC2 energy : -124.4428716387831315 Iter. 11: Coupled cluster CC2 energy : -124.4428713678442904 Iter. 12: Coupled cluster CC2 energy : -124.4428712303879507 Iter. 13: Coupled cluster CC2 energy : -124.4428711204326987 Iter. 14: Coupled cluster CC2 energy : -124.4428710538996228 Iter. 15: Coupled cluster CC2 energy : -124.4428710305136576 Iter. 16: Coupled cluster CC2 energy : -124.4428710197054642 Iter. 17: Coupled cluster CC2 energy : -124.4428710202500241 CC2 energy converged to within 0.10D-07 is -124.442871020250 Final 2-norm of the CC vector function: 2.11137596D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0700958310 Total MP2 energy: -124.4315591398 Total CC2 energy: -124.4428710203 +--------------------------------------------+ ! 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.136 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2401903164 6.5359109825 2 0.2437169812 6.6318764130 3 0.3515040896 9.5649128346 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.202680703871479 @@ 1 2 -124.199154039082742 @@ 1 3 -124.091366930608899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9599 % Double Excitation Contribution : 9.0401 % ||T1||/||T2|| : 3.1720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.655637 | | 3 3 | 1 1 | 151 | | 0.655637 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.104527 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.104527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.190746 Printed all double excitations greater than 0.060133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5937 % Double Excitation Contribution : 11.4063 % ||T1||/||T2|| : 2.7870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.628826 | | 3 3 | 1 1 | 151 | | 0.628826 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.101793 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.171670 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.101793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.188248 Printed all double excitations greater than 0.067546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0851 % Double Excitation Contribution : 4.9149 % ||T1||/||T2|| : 4.3985 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 | | 0.910361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.044484 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.046653 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.048232 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.063328 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.063328 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.051205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.195023 Printed all double excitations greater than 0.044339 -------------------------- 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.136 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2320822384 6.3152789585 2 0.2379973359 6.4762369470 3 0.2564057739 6.9771560264 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.210788781809100 @@ 1 2 -124.204873684392339 @@ 1 3 -124.186465246380308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5843 % Double Excitation Contribution (+/-): 1.7799 % / 1.6357 % ||T1||/||T2|| : 5.3176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.673590 | | 3 3 | 1 1 | 151 | | 0.673590 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.080756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3408 % Double Excitation Contribution (+/-): 1.0990 % / 2.5602 % ||T1||/||T2|| : 5.1311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.674554 | | 3 3 | 1 1 | 151 | | -0.674554 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.090064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2069 % Double Excitation Contribution (+/-): 0.2366 % / 0.5565 % ||T1||/||T2|| : 11.1844 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 | | 0.883104 | | 1 1 | 3 5 | 111 | | 0.434663 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.019777 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.020675 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.019777 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.020675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017811 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2045316868 5.5655903125 2 0.3596463209 9.7864742171 3 0.3834511730 10.4342371937 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.238339333454064 @@ 2 2 -124.083224699373190 @@ 2 3 -124.059419847269638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8898 % Double Excitation Contribution : 5.1102 % ||T1||/||T2|| : 4.3091 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 | | -0.229516 | | 2 1 | 1 5 | 61 | | 0.914837 | | 2 1 | 2 5 | 62 | | -0.209857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.049600 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.073546 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.064414 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.059909 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.057709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8144 % Double Excitation Contribution : 8.1856 % ||T1||/||T2|| : 3.3491 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 | | -0.864233 | | 1 2 | 3 1 | 78 | | -0.268488 | | 2 1 | 1 4 | 46 | | -0.268736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | -0.064323 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.077462 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.065542 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.117942 | | 1 1 2 1 | 19 8 1 5 | 94 116 | 12514 | -0.057292 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | 0.098439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.191640 Printed all double excitations greater than 0.057221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2431 % Double Excitation Contribution : 7.7569 % ||T1||/||T2|| : 3.4484 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 | | -0.304858 | | 2 1 | 1 4 | 46 | | 0.841398 | | 2 1 | 1 5 | 61 | | 0.270214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.074193 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.066508 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061269 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.059954 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.064511 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.075475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055702 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1091521610 2.9701813906 2 0.3235559390 8.8044049685 3 0.3461765367 9.4199427450 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.333718859241074 @@ 2 2 -124.119315081289542 @@ 2 3 -124.096694483535288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4752 % Double Excitation Contribution (+/-): 0.1270 % / 0.3978 % ||T1||/||T2|| : 13.7681 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 | | 0.937751 | | 2 1 | 2 5 | 62 | | -0.314614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.014591 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.018028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1797 % Double Excitation Contribution (+/-): 0.7684 % / 2.0519 % ||T1||/||T2|| : 5.8701 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 | | -0.246279 | | 2 1 | 1 4 | 46 | | 0.898992 | | 2 1 | 2 4 | 47 | | -0.254705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045031 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042309 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.044069 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.033872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.033587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3624 % Double Excitation Contribution (+/-): 0.6915 % / 1.9460 % ||T1||/||T2|| : 6.0757 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 | | 0.893021 | | 1 2 | 3 1 | 78 | | 0.296964 | | 2 1 | 1 4 | 46 | | 0.231610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 3 5 | 39 116 | (-) 12459 | -0.032586 | | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.033224 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.056406 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.043724 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.049716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.032481 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2045316868 5.5655903125 2 0.3596463209 9.7864742171 3 0.3834511730 10.4342371937 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.238339333454064 @@ 3 2 -124.083224699373204 @@ 3 3 -124.059419847269638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8898 % Double Excitation Contribution : 5.1102 % ||T1||/||T2|| : 4.3091 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 | | -0.229516 | | 3 1 | 1 5 | 61 | | 0.914837 | | 3 1 | 2 5 | 62 | | -0.209857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.049600 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.064414 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.073546 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.059909 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.057709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8144 % Double Excitation Contribution : 8.1856 % ||T1||/||T2|| : 3.3491 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 | | -0.864233 | | 1 3 | 3 1 | 84 | | -0.268488 | | 3 1 | 1 4 | 46 | | -0.268736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | -0.064323 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | 0.098439 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.117942 | | 3 1 1 1 | 4 18 2 5 | 19 126 | 13519 | -0.057292 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.077462 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.065542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.191640 Printed all double excitations greater than 0.057221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2431 % Double Excitation Contribution : 7.7569 % ||T1||/||T2|| : 3.4484 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 | | -0.304858 | | 3 1 | 1 4 | 46 | | 0.841398 | | 3 1 | 1 5 | 61 | | 0.270214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.066508 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.074193 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061269 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.059954 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.075475 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.064511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055702 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1091521610 2.9701813906 2 0.3235559390 8.8044049685 3 0.3461765367 9.4199427450 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.333718859241074 @@ 3 2 -124.119315081289542 @@ 3 3 -124.096694483535302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4752 % Double Excitation Contribution (+/-): 0.1270 % / 0.3978 % ||T1||/||T2|| : 13.7681 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 | | 0.937751 | | 3 1 | 2 5 | 62 | | -0.314614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.018028 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.014591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1797 % Double Excitation Contribution (+/-): 0.7684 % / 2.0519 % ||T1||/||T2|| : 5.8701 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 | | -0.246279 | | 3 1 | 1 4 | 46 | | 0.898992 | | 3 1 | 2 4 | 47 | | -0.254705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.044069 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045031 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.033872 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.033587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3624 % Double Excitation Contribution (+/-): 0.6915 % / 1.9460 % ||T1||/||T2|| : 6.0757 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 | | 0.893021 | | 1 3 | 3 1 | 84 | | 0.296964 | | 3 1 | 1 4 | 46 | | 0.231610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 5 | 57 125 | (-) 13449 | -0.032586 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.049716 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.056406 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.033224 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.043724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.032481 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2401901171 6.5359055587 2 0.2418974912 6.5823655716 3 0.5294805561 14.4078988448 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.202680903192359 @@ 4 2 -124.200973529083285 @@ 4 3 -123.913390464111458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9541 % Double Excitation Contribution : 11.0459 % ||T1||/||T2|| : 2.8378 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 | | 0.648347 | | 3 2 | 1 1 | 31 | | 0.648388 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099474 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099468 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.107261 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.107267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.188631 Printed all double excitations greater than 0.066471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6442 % Double Excitation Contribution : 10.3558 % ||T1||/||T2|| : 2.9422 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 | | 0.650985 | | 3 2 | 1 1 | 31 | | -0.650931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.095657 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.095665 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.095666 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.095656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.189361 Printed all double excitations greater than 0.064361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2287 % Double Excitation Contribution : 10.7713 % ||T1||/||T2|| : 2.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.647457 | | 3 2 | 2 1 | 32 | | 0.647286 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.103344 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.103318 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.094206 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.094229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.188922 Printed all double excitations greater than 0.065639 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2379973223 6.4762365768 2 0.2414716348 6.5707774309 3 0.5303793973 14.4323575557 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.204873697994771 @@ 4 2 -124.201399385430719 @@ 4 3 -123.912491622996455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3408 % Double Excitation Contribution (+/-): 1.0990 % / 2.5602 % ||T1||/||T2|| : 5.1311 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 | | 0.674522 | | 3 2 | 1 1 | 31 | | 0.674584 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043002 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.042998 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047062 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0835 % Double Excitation Contribution (+/-): 1.1229 % / 2.7936 % ||T1||/||T2|| : 4.9531 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 | | 0.674131 | | 3 2 | 1 1 | 31 | | -0.674107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.045438 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.045440 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053561 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.053559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8115 % Double Excitation Contribution (+/-): 1.3829 % / 2.8056 % ||T1||/||T2|| : 4.7828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.671774 | | 3 2 | 2 1 | 32 | | 0.671745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.040951 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.052812 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.052811 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.048082 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.040952 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.048083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195767 Printed all double excitations greater than 0.040932 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 : -124.4428710202500241 Iter. 1: Coupled cluster CCSD energy : -124.4289361661640783 Iter. 2: Coupled cluster CCSD energy : -124.4377314841986504 Iter. 3: Coupled cluster CCSD energy : -124.4440090853547076 Iter. 4: Coupled cluster CCSD energy : -124.4432910974518052 Iter. 5: Coupled cluster CCSD energy : -124.4434182343103714 Iter. 6: Coupled cluster CCSD energy : -124.4432746590201759 Iter. 7: Coupled cluster CCSD energy : -124.4432236000068457 Iter. 8: Coupled cluster CCSD energy : -124.4432215264474451 Iter. 9: Coupled cluster CCSD energy : -124.4432242745156003 Iter. 10: Coupled cluster CCSD energy : -124.4432228590388405 Iter. 11: Coupled cluster CCSD energy : -124.4432234468926310 Iter. 12: Coupled cluster CCSD energy : -124.4432232629247039 Iter. 13: Coupled cluster CCSD energy : -124.4432232774387472 Iter. 14: Coupled cluster CCSD energy : -124.4432231550371455 Iter. 15: Coupled cluster CCSD energy : -124.4432231381509411 Iter. 16: Coupled cluster CCSD energy : -124.4432231589938453 Iter. 17: Coupled cluster CCSD energy : -124.4432231577685570 CCSD energy converged to within 0.10D-07 is -124.443223157769 Final 2-norm of the CC vector function: 4.06385177D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0700958310 Total RSTAR energy: -124.4428710203 Total CCSD energy: -124.4432231578 +--------------------------------------------+ ! 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 0.2722307685 7.4077760365 2 0.2927113764 7.9650817263 3 0.3648966680 9.9293434299 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.170992389227962 @@ 1 2 -124.150511781351398 @@ 1 3 -124.078326489769609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0779 % Double Excitation Contribution : 7.9221 % ||T1||/||T2|| : 3.4092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.660378 | | 3 3 | 1 1 | 151 | | 0.660378 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.068134 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.058509 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.068134 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.058509 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.061603 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.061603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.191914 Printed all double excitations greater than 0.056293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6342 % Double Excitation Contribution : 7.3658 % ||T1||/||T2|| : 3.5463 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 | | -0.389560 | | 2 2 | 1 1 | 136 | | 0.585276 | | 3 3 | 1 1 | 151 | | 0.585276 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.056267 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.056267 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.081215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.192493 Printed all double excitations greater than 0.054280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4238 % Double Excitation Contribution : 8.5762 % ||T1||/||T2|| : 3.2650 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 | | 0.797193 | | 2 2 | 1 1 | 136 | | 0.310853 | | 3 3 | 1 1 | 151 | | 0.310853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.083409 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.077302 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.078279 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.077302 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.078279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.191232 Printed all double excitations greater than 0.058570 -------------------------- 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 0.2582416201 7.0271119438 2 0.2609898019 7.1018937744 3 0.2677088803 7.2847291987 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.184981537658686 @@ 1 2 -124.182233355866870 @@ 1 3 -124.175514277451200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0048 % Double Excitation Contribution (+/-): 0.7122 % / 1.2830 % ||T1||/||T2|| : 7.0086 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 | | 0.558263 | | 1 1 | 3 5 | 111 | | 0.286566 | | 2 2 | 1 1 | 136 | | 0.516682 | | 3 3 | 1 1 | 151 | | 0.516682 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.030342 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.030342 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.032010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197995 Printed all double excitations greater than 0.028250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8239 % Double Excitation Contribution (+/-): 0.2788 % / 0.8973 % ||T1||/||T2|| : 9.1666 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 | | 0.825666 | | 1 1 | 3 5 | 111 | | 0.413538 | | 2 2 | 1 1 | 136 | | -0.234657 | | 3 3 | 1 1 | 151 | | -0.234657 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.023097 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.023097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3018 % Double Excitation Contribution (+/-): 0.7796 % / 1.9186 % ||T1||/||T2|| : 6.0051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.678077 | | 3 3 | 1 1 | 151 | | -0.678077 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.035684 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.035933 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.035684 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.035933 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.049352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.032853 ******************************************************************************* -------------------------- 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 0.2093869416 5.6977085153 2 0.3644171236 9.9162943619 3 0.3896356372 10.6025250252 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.233836216210960 @@ 2 2 -124.078806034208824 @@ 2 3 -124.053587520589929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5540 % Double Excitation Contribution : 6.4460 % ||T1||/||T2|| : 3.8097 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 | | -0.195416 | | 2 1 | 1 5 | 61 | | 0.913350 | | 2 1 | 2 5 | 62 | | -0.217266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.069174 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.078255 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072281 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.060979 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193447 Printed all double excitations greater than 0.050778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0280 % Double Excitation Contribution : 8.9720 % ||T1||/||T2|| : 3.1852 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 | | -0.842687 | | 1 2 | 3 1 | 78 | | -0.320641 | | 2 1 | 1 4 | 46 | | -0.268045 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.069402 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.111582 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.084653 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.076985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3886 % Double Excitation Contribution : 11.6114 % ||T1||/||T2|| : 2.7590 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 | | -0.307447 | | 2 1 | 1 4 | 46 | | 0.830970 | | 2 1 | 1 5 | 61 | | 0.212405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.149522 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121376 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.084531 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.073884 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.089342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.188030 Printed all double excitations greater than 0.068151 ******************************************************************************* -------------------------- 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 0.1173581875 3.1934787295 2 0.3320595342 9.0357995655 3 0.3503096851 9.5324114341 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.325864970297133 @@ 2 2 -124.111163623577241 @@ 2 3 -124.092913472656434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3445 % Double Excitation Contribution (+/-): 0.0971 % / 0.5584 % ||T1||/||T2|| : 12.3107 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 | | 0.936527 | | 2 1 | 2 5 | 62 | | -0.314822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017527 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.018958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1349 % Double Excitation Contribution (+/-): 0.4735 % / 2.3915 % ||T1||/||T2|| : 5.8226 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 | | -0.343592 | | 2 1 | 1 4 | 46 | | 0.858744 | | 2 1 | 2 4 | 47 | | -0.243968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.053548 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.041545 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.048455 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.046366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5859 % Double Excitation Contribution (+/-): 0.3793 % / 2.0347 % ||T1||/||T2|| : 6.3580 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 | | 0.845407 | | 1 2 | 3 1 | 78 | | 0.333225 | | 2 1 | 1 4 | 46 | | 0.332866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.043586 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.038380 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.037317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197571 Printed all double excitations greater than 0.031075 ******************************************************************************* -------------------------- 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 0.2093869416 5.6977085153 2 0.3644171236 9.9162943619 3 0.3896356372 10.6025250252 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.233836216210960 @@ 3 2 -124.078806034208810 @@ 3 3 -124.053587520589915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5540 % Double Excitation Contribution : 6.4460 % ||T1||/||T2|| : 3.8097 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 | | -0.195416 | | 3 1 | 1 5 | 61 | | 0.913350 | | 3 1 | 2 5 | 62 | | -0.217266 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.069174 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.060979 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.078255 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072281 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193447 Printed all double excitations greater than 0.050778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0280 % Double Excitation Contribution : 8.9720 % ||T1||/||T2|| : 3.1852 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 | | -0.842687 | | 1 3 | 3 1 | 84 | | -0.320641 | | 3 1 | 1 4 | 46 | | -0.268045 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.069402 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.076985 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.111582 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.084653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.190817 Printed all double excitations greater than 0.059907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3886 % Double Excitation Contribution : 11.6114 % ||T1||/||T2|| : 2.7590 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 | | -0.307447 | | 3 1 | 1 4 | 46 | | 0.830970 | | 3 1 | 1 5 | 61 | | 0.212405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.149522 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121376 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.089342 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.084531 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.073884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.188030 Printed all double excitations greater than 0.068151 ******************************************************************************* -------------------------- 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 0.1173581875 3.1934787295 2 0.3320595342 9.0357995655 3 0.3503096851 9.5324114341 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.325864970297118 @@ 3 2 -124.111163623577227 @@ 3 3 -124.092913472656420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3445 % Double Excitation Contribution (+/-): 0.0971 % / 0.5584 % ||T1||/||T2|| : 12.3107 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 | | 0.936527 | | 3 1 | 2 5 | 62 | | -0.314822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.017527 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.018958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1349 % Double Excitation Contribution (+/-): 0.4735 % / 2.3915 % ||T1||/||T2|| : 5.8226 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 | | -0.343592 | | 3 1 | 1 4 | 46 | | 0.858744 | | 3 1 | 2 4 | 47 | | -0.243968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.053548 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.041545 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.048455 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.046366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5859 % Double Excitation Contribution (+/-): 0.3793 % / 2.0347 % ||T1||/||T2|| : 6.3580 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 | | 0.845407 | | 1 3 | 3 1 | 84 | | 0.333225 | | 3 1 | 1 4 | 46 | | 0.332866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.037317 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.043586 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.038380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197571 Printed all double excitations greater than 0.031075 ******************************************************************************* -------------------------- 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 0.2722292561 7.4077348821 2 0.2745694515 7.4714148370 3 0.4181709950 11.3790116112 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.170993901626986 @@ 4 2 -124.168653706270874 @@ 4 3 -124.025052162741176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1013 % Double Excitation Contribution : 8.8987 % ||T1||/||T2|| : 3.1996 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 | | 0.656865 | | 3 2 | 1 1 | 31 | | 0.656865 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.074656 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.067779 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064717 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.067779 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.064717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.190894 Printed all double excitations greater than 0.059661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4258 % Double Excitation Contribution : 7.5742 % ||T1||/||T2|| : 3.4933 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 | | 0.661753 | | 3 2 | 1 1 | 31 | | -0.661753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.068824 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.058864 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.055277 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.055277 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.055277 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.068824 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.058864 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.055277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.192277 Printed all double excitations greater than 0.055042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7223 % Double Excitation Contribution : 91.2777 % ||T1||/||T2|| : 0.3091 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 | | 0.076062 | | 3 2 | 1 1 | 31 | | 0.076062 | | 4 1 | 1 5 | 25 | | -0.267364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.844571 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.253429 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.253429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.059067 Printed all double excitations greater than 0.191079 ******************************************************************************* -------------------------- 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 0.2677070387 7.2846790867 2 0.2717501233 7.3946970155 3 0.3947912944 10.7428175943 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.175516119034654 @@ 4 2 -124.171473034423045 @@ 4 3 -124.048431863383513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3017 % Double Excitation Contribution (+/-): 0.7795 % / 1.9187 % ||T1||/||T2|| : 6.0050 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 | | 0.678075 | | 3 2 | 1 1 | 31 | | 0.678075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.035678 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.035937 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.035678 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.035937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.032853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8348 % Double Excitation Contribution (+/-): 0.7886 % / 2.3766 % ||T1||/||T2|| : 5.5311 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 | | 0.677286 | | 3 2 | 1 1 | 31 | | -0.677286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.043473 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.035818 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.036012 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.035818 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.036012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.196809 Printed all double excitations greater than 0.035582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4115 % Double Excitation Contribution (+/-): 3.4905 % / 90.0979 % ||T1||/||T2|| : 0.2617 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 | | 0.175240 | | 3 2 | 1 1 | 31 | | -0.175240 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.839219 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.269498 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.269498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.050642 Printed all double excitations greater than 0.193482 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 : -124.4432231577685570 Iter. 1: Coupled cluster CC3 energy : -124.4598016465412513 Iter. 2: Coupled cluster CC3 energy : -124.4587743698821356 Iter. 3: Coupled cluster CC3 energy : -124.4599606399369662 Iter. 4: Coupled cluster CC3 energy : -124.4605255776342005 Iter. 5: Coupled cluster CC3 energy : -124.4605142087124676 Iter. 6: Coupled cluster CC3 energy : -124.4604679312960371 Iter. 7: Coupled cluster CC3 energy : -124.4604820526785716 Iter. 8: Coupled cluster CC3 energy : -124.4604804640615470 Iter. 9: Coupled cluster CC3 energy : -124.4604806166989590 Iter. 10: Coupled cluster CC3 energy : -124.4604808688636552 Iter. 11: Coupled cluster CC3 energy : -124.4604808761007035 CC3 energy converged to within 0.10D-07 is -124.460480876101 Final 2-norm of the CC vector function: 2.42120938D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0700958310 Total RSTAR energy: -124.4432231578 Total CC3 energy: -124.4604808761 +--------------------------------------------+ ! 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= 0.364897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2509442607 6.8285406928 2 0.2607469736 7.0952860792 3 0.3549258102 9.6580225882 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.209536615414066 @@ 1 2 -124.199733902539734 @@ 1 3 -124.105555065869922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7567 % Double Excitation Contribution : 15.2433 % ||T1||/||T2|| : 2.3580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.630309 | | 3 3 | 1 1 | 151 | | 0.630309 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.109322 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.085872 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.109322 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.085872 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.119118 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.119118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.184127 Printed all double excitations greater than 0.078085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5570 % Double Excitation Contribution : 18.4430 % ||T1||/||T2|| : 2.1029 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 | | -0.314151 | | 2 2 | 1 1 | 136 | | 0.561125 | | 3 3 | 1 1 | 151 | | 0.561125 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.100108 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.100108 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.116508 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.214954 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.116508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9065 Printed all single excitations greater than 0.180618 Printed all double excitations greater than 0.085891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6595 % Double Excitation Contribution : 12.3405 % ||T1||/||T2|| : 2.6652 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 | | 0.852392 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.089060 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.077526 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.108160 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.096076 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.108160 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.096076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8845 Printed all single excitations greater than 0.187253 Printed all double excitations greater than 0.070258 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= 0.354926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251110 6.833061 2 0.261062 7.103869 3 0.354997 9.659969 Converged root to diff. -0.000072 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.105483531104483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8200 % Double Excitation Contribution : 15.1800 % ||T1||/||T2|| : 2.3638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.630556 | | 3 3 | 1 1 | 151 | | 0.630556 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.109034 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.085695 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.109034 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.085695 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.118613 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.118613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.184196 Printed all double excitations greater than 0.077923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6907 % Double Excitation Contribution : 18.3093 % ||T1||/||T2|| : 2.1123 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 | | -0.314493 | | 2 2 | 1 1 | 136 | | 0.561627 | | 3 3 | 1 1 | 151 | | 0.561627 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.099762 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.099762 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.115915 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.213526 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.115915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9067 Printed all single excitations greater than 0.180766 Printed all double excitations greater than 0.085579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6852 % Double Excitation Contribution : 12.3148 % ||T1||/||T2|| : 2.6684 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 | | 0.852104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.089049 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.077177 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.107991 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.096014 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.107991 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.096014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8842 Printed all single excitations greater than 0.187281 Printed all double excitations greater than 0.070185 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= 0.261062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252595 6.873465 2 0.263738 7.176685 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= 0.263738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252557 6.872412 2 0.263672 7.174876 Converged root to diff. 0.000067 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.196809038859925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3678 % Double Excitation Contribution : 14.6322 % ||T1||/||T2|| : 2.4154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.632786 | | 3 3 | 1 1 | 151 | | 0.632786 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.106401 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.084190 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.106401 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.084190 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.114458 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.114458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9294 Printed all single excitations greater than 0.184789 Printed all double excitations greater than 0.076504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7890 % Double Excitation Contribution : 17.2110 % ||T1||/||T2|| : 2.1932 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 | | -0.317302 | | 2 2 | 1 1 | 136 | | 0.565683 | | 3 3 | 1 1 | 151 | | 0.565683 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.096661 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.096661 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.110918 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.201813 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.110918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9081 Printed all single excitations greater than 0.181977 Printed all double excitations greater than 0.082972 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252716 6.876763 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252716 6.876742 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.207765250062295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4278 % Double Excitation Contribution : 14.5722 % ||T1||/||T2|| : 2.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.633023 | | 3 3 | 1 1 | 151 | | 0.633023 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.106145 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.084025 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.106145 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.084025 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.113973 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.113973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.184854 Printed all double excitations greater than 0.076347 -------------------------- 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= 0.267709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2446637269 6.6576386746 2 0.2509590848 6.8289440778 3 0.2570680410 6.9951772324 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.215817149211901 @@ 1 2 -124.209521791287571 @@ 1 3 -124.203412835078211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3908 % Double Excitation Contribution (+/-): 2.8697 % / 2.7395 % ||T1||/||T2|| : 4.1022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.662004 | | 3 3 | 1 1 | 151 | | 0.662004 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055947 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.054897 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.055947 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.054897 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.098632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.194310 Printed all double excitations greater than 0.047368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0848 % Double Excitation Contribution (+/-): 1.6659 % / 4.2493 % ||T1||/||T2|| : 3.9882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.663891 | | 3 3 | 1 1 | 151 | | -0.663891 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055456 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.056691 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.055456 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.056691 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.107611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.193995 Printed all double excitations greater than 0.048642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4590 % Double Excitation Contribution (+/-): 0.3085 % / 1.2325 % ||T1||/||T2|| : 7.9933 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 | | 0.880959 | | 1 1 | 3 5 | 111 | | 0.432970 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030177 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024828 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= 0.257068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244758 6.660198 2 0.251075 6.832090 3 0.257114 6.996432 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.203366725084734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4189 % Double Excitation Contribution (+/-): 2.8497 % / 2.7314 % ||T1||/||T2|| : 4.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.662087 | | 3 3 | 1 1 | 151 | | 0.662087 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055812 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.054780 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.055812 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.054780 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.098054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.194339 Printed all double excitations greater than 0.047249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1139 % Double Excitation Contribution (+/-): 1.6586 % / 4.2275 % ||T1||/||T2|| : 3.9986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.664010 | | 3 3 | 1 1 | 151 | | -0.664010 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055318 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.056577 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.055318 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.056577 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.107050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.194025 Printed all double excitations greater than 0.048523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4609 % Double Excitation Contribution (+/-): 0.3080 % / 1.2311 % ||T1||/||T2|| : 7.9984 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 | | 0.880948 | | 1 1 | 3 5 | 111 | | 0.432973 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030133 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024812 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= 0.251075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244819 6.661868 2 0.251148 6.834089 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.209332730915392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4355 % Double Excitation Contribution (+/-): 2.8382 % / 2.7264 % ||T1||/||T2|| : 4.1196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.662155 | | 3 3 | 1 1 | 151 | | 0.662155 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055728 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.054694 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.055728 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.054694 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.097727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1311 % Double Excitation Contribution (+/-): 1.6541 % / 4.2148 % ||T1||/||T2|| : 4.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.664085 | | 3 3 | 1 1 | 151 | | -0.664085 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055224 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.056497 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.055224 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.056497 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.106738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.194042 Printed all double excitations greater than 0.048452 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244878 6.663479 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.215602516843745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4521 % Double Excitation Contribution (+/-): 2.8266 % / 2.7212 % ||T1||/||T2|| : 4.1261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.662221 | | 3 3 | 1 1 | 151 | | 0.662221 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.055645 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.054610 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.055645 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.054610 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.097401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.194373 Printed all double excitations greater than 0.047108 ******************************************************************************* -------------------------- 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= 0.389636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2060104418 5.6058292820 2 0.3514036383 9.5621794154 3 0.3698724071 10.0647401791 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.254470434341059 @@ 2 2 -124.109077237771331 @@ 2 3 -124.090608468970274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1976 % Double Excitation Contribution : 8.8024 % ||T1||/||T2|| : 3.2188 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 | | -0.199867 | | 2 1 | 1 5 | 61 | | 0.901143 | | 2 1 | 2 5 | 62 | | -0.210490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078405 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069884 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067039 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.094605 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.085723 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064685 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0545 % Double Excitation Contribution : 21.9455 % ||T1||/||T2|| : 1.8859 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 | | -0.667268 | | 1 2 | 3 1 | 78 | | -0.268047 | | 2 1 | 1 4 | 46 | | -0.483624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.137962 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.098255 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.140319 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.099263 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.214276 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.108763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.176697 Printed all double excitations greater than 0.093692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9965 % Double Excitation Contribution : 23.0035 % ||T1||/||T2|| : 1.8295 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 | | -0.513567 | | 1 2 | 3 1 | 78 | | -0.216353 | | 2 1 | 1 4 | 46 | | 0.622876 | | 2 1 | 1 5 | 61 | | 0.203215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.157853 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121014 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.157304 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.096876 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.104368 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.156225 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.111866 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.110788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.175495 Printed all double excitations greater than 0.095924 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= 0.369872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206095 5.608138 2 0.351670 9.569440 3 0.370197 10.073566 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= 0.370197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206094 5.608100 2 0.351666 9.569319 3 0.370192 10.073424 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.090289360226279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2356 % Double Excitation Contribution : 8.7644 % ||T1||/||T2|| : 3.2264 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 | | -0.199780 | | 2 1 | 1 5 | 61 | | 0.901352 | | 2 1 | 2 5 | 62 | | -0.210582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.077919 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.069344 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067130 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.094375 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.085553 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064652 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3602 % Double Excitation Contribution : 21.6398 % ||T1||/||T2|| : 1.9029 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 | | -0.672100 | | 1 2 | 3 1 | 78 | | -0.269848 | | 2 1 | 1 4 | 46 | | -0.479370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.136707 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.095839 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.140540 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.099519 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.210804 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.108761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.177043 Printed all double excitations greater than 0.093037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1627 % Double Excitation Contribution : 22.8373 % ||T1||/||T2|| : 1.8382 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 | | -0.509482 | | 1 2 | 3 1 | 78 | | -0.214626 | | 2 1 | 1 4 | 46 | | 0.627714 | | 2 1 | 1 5 | 61 | | 0.204119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.158991 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121856 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.155797 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.095594 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.104566 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.155996 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.109799 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.109998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.175685 Printed all double excitations greater than 0.095577 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= 0.351666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206172 5.610217 2 0.351906 9.575836 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= 0.351906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206171 5.610189 2 0.351902 9.575751 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.108578475637898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2698 % Double Excitation Contribution : 8.7302 % ||T1||/||T2|| : 3.2333 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 | | -0.199692 | | 2 1 | 1 5 | 61 | | 0.901546 | | 2 1 | 2 5 | 62 | | -0.210650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.077487 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.068867 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067206 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.094171 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.085406 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064621 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.191070 Printed all double excitations greater than 0.059094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6285 % Double Excitation Contribution : 21.3715 % ||T1||/||T2|| : 1.9181 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 | | -0.676428 | | 1 2 | 3 1 | 78 | | -0.271416 | | 2 1 | 1 4 | 46 | | -0.475433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.135721 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.093697 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.140742 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.099756 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.207640 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.108742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.177345 Printed all double excitations greater than 0.092459 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206739 5.625644 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206737 5.625591 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.253744222051012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5069 % Double Excitation Contribution : 8.4931 % ||T1||/||T2|| : 3.2824 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 | | -0.199126 | | 2 1 | 1 5 | 61 | | 0.902865 | | 2 1 | 2 5 | 62 | | -0.211215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074395 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.065504 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067765 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.092719 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.084348 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064398 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191319 Printed all double excitations greater than 0.058286 ******************************************************************************* -------------------------- 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= 0.350310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1189204473 3.2359899821 2 0.3168661758 8.6223672524 3 0.3438065841 9.3554530528 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.341560428793585 @@ 2 2 -124.143614700318253 @@ 2 3 -124.116674292041466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0268 % Double Excitation Contribution (+/-): 0.1635 % / 0.8098 % ||T1||/||T2|| : 10.0871 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 | | 0.937495 | | 2 1 | 2 5 | 62 | | -0.308112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021484 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020646 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020709 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.022251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8326 % Double Excitation Contribution (+/-): 1.6745 % / 6.4929 % ||T1||/||T2|| : 3.3532 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 | | 0.886538 | | 2 1 | 2 4 | 47 | | -0.255762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080735 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058139 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.090186 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.110543 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.076344 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.065363 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.080555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.191659 Printed all double excitations greater than 0.057157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7334 % Double Excitation Contribution (+/-): 0.9343 % / 4.3323 % ||T1||/||T2|| : 4.2412 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 | | 0.873202 | | 1 2 | 3 1 | 78 | | 0.366757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.069854 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.056491 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.066276 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.052595 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.060223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194662 Printed all double excitations greater than 0.045898 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= 0.343807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118930 3.236239 2 0.316985 8.625590 3 0.343848 9.356572 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.116633174939182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0280 % Double Excitation Contribution (+/-): 0.1632 % / 0.8088 % ||T1||/||T2|| : 10.0938 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 | | 0.937497 | | 2 1 | 2 5 | 62 | | -0.308119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021438 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020646 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020712 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.022217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8867 % Double Excitation Contribution (+/-): 1.6591 % / 6.4542 % ||T1||/||T2|| : 3.3653 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 | | 0.886621 | | 2 1 | 2 4 | 47 | | -0.255819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080605 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058090 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.089485 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.109809 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.076199 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.065275 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.080100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7529 % Double Excitation Contribution (+/-): 0.9293 % / 4.3178 % ||T1||/||T2|| : 4.2495 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 | | 0.873081 | | 1 2 | 3 1 | 78 | | 0.366603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.069735 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.056414 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.066118 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.052406 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.060046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045813 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= 0.316985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118966 3.237232 2 0.317409 8.637150 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= 0.317409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118966 3.237235 2 0.317411 8.637183 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.143070245343537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0340 % Double Excitation Contribution (+/-): 0.1618 % / 0.8043 % ||T1||/||T2|| : 10.1250 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 | | 0.937483 | | 2 1 | 2 5 | 62 | | -0.308232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021257 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020630 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020706 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.022041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1112 % Double Excitation Contribution (+/-): 1.5895 % / 6.2992 % ||T1||/||T2|| : 3.4171 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 | | 0.887121 | | 2 1 | 2 4 | 47 | | -0.255967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080749 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058222 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.086276 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.106571 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.075812 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.065012 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.077457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.191949 Printed all double excitations greater than 0.056174 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119208 3.243808 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119208 3.243810 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 -124.341273060755839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0714 % Double Excitation Contribution (+/-): 0.1534 % / 0.7752 % ||T1||/||T2|| : 10.3290 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 | | 0.937400 | | 2 1 | 2 5 | 62 | | -0.308919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.020178 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020541 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020671 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.020765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019273 ******************************************************************************* -------------------------- 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= 0.389636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2060104418 5.6058292820 2 0.3514036383 9.5621794154 3 0.3698724071 10.0647401791 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.254470434341073 @@ 3 2 -124.109077237771331 @@ 3 3 -124.090608468970274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1976 % Double Excitation Contribution : 8.8024 % ||T1||/||T2|| : 3.2188 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 | | -0.199867 | | 3 1 | 1 5 | 61 | | 0.901143 | | 3 1 | 2 5 | 62 | | -0.210490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069884 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078405 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067039 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064685 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.094605 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.085723 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0545 % Double Excitation Contribution : 21.9455 % ||T1||/||T2|| : 1.8859 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 | | -0.667268 | | 1 3 | 3 1 | 84 | | -0.268047 | | 3 1 | 1 4 | 46 | | -0.483624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.137962 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.214276 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.108763 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.098255 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.140319 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.099263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.176697 Printed all double excitations greater than 0.093692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9965 % Double Excitation Contribution : 23.0035 % ||T1||/||T2|| : 1.8295 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 | | -0.513567 | | 1 3 | 3 1 | 84 | | -0.216353 | | 3 1 | 1 4 | 46 | | 0.622876 | | 3 1 | 1 5 | 61 | | 0.203215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.157853 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121014 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.156225 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.104368 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.157304 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.096876 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.110788 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.111866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.175495 Printed all double excitations greater than 0.095924 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= 0.369872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206095 5.608138 2 0.351670 9.569440 3 0.370197 10.073566 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= 0.370197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206094 5.608100 2 0.351666 9.569319 3 0.370192 10.073424 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.090289360226294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2356 % Double Excitation Contribution : 8.7644 % ||T1||/||T2|| : 3.2264 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 | | -0.199780 | | 3 1 | 1 5 | 61 | | 0.901352 | | 3 1 | 2 5 | 62 | | -0.210582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.069344 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.077919 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067130 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064652 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.094375 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.085553 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3602 % Double Excitation Contribution : 21.6398 % ||T1||/||T2|| : 1.9029 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 | | -0.672100 | | 1 3 | 3 1 | 84 | | -0.269848 | | 3 1 | 1 4 | 46 | | -0.479370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.136707 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.210804 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.108761 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.095839 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.140540 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.099519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.177043 Printed all double excitations greater than 0.093037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1627 % Double Excitation Contribution : 22.8373 % ||T1||/||T2|| : 1.8382 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 | | -0.509482 | | 1 3 | 3 1 | 84 | | -0.214626 | | 3 1 | 1 4 | 46 | | 0.627714 | | 3 1 | 1 5 | 61 | | 0.204119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.158991 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.121856 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.155996 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.104566 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.155797 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.095594 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.109998 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.109799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.175685 Printed all double excitations greater than 0.095577 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= 0.351666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206172 5.610217 2 0.351906 9.575836 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= 0.351906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206171 5.610189 2 0.351902 9.575751 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.108578475637913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2698 % Double Excitation Contribution : 8.7302 % ||T1||/||T2|| : 3.2333 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 | | -0.199692 | | 3 1 | 1 5 | 61 | | 0.901546 | | 3 1 | 2 5 | 62 | | -0.210650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.068867 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.077487 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067206 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064621 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.094171 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.085406 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.191070 Printed all double excitations greater than 0.059094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6285 % Double Excitation Contribution : 21.3715 % ||T1||/||T2|| : 1.9181 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 | | -0.676428 | | 1 3 | 3 1 | 84 | | -0.271416 | | 3 1 | 1 4 | 46 | | -0.475433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.135721 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.207640 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.108742 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.093697 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.140742 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.099756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.177345 Printed all double excitations greater than 0.092459 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206739 5.625644 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206737 5.625591 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.253744222051026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5069 % Double Excitation Contribution : 8.4931 % ||T1||/||T2|| : 3.2824 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 | | -0.199126 | | 3 1 | 1 5 | 61 | | 0.902865 | | 3 1 | 2 5 | 62 | | -0.211215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.065504 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074395 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.067765 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064398 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.092719 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.084348 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191319 Printed all double excitations greater than 0.058286 ******************************************************************************* -------------------------- 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= 0.350310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1189204473 3.2359899821 2 0.3168661758 8.6223672524 3 0.3438065841 9.3554530528 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.341560428793599 @@ 3 2 -124.143614700318267 @@ 3 3 -124.116674292041466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0268 % Double Excitation Contribution (+/-): 0.1635 % / 0.8098 % ||T1||/||T2|| : 10.0871 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 | | 0.937495 | | 3 1 | 2 5 | 62 | | -0.308112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021484 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020646 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020709 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.022251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8326 % Double Excitation Contribution (+/-): 1.6745 % / 6.4929 % ||T1||/||T2|| : 3.3532 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 | | 0.886538 | | 3 1 | 2 4 | 47 | | -0.255762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080735 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058139 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.076344 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.065363 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.110543 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.090186 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.080555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.191659 Printed all double excitations greater than 0.057157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7334 % Double Excitation Contribution (+/-): 0.9343 % / 4.3323 % ||T1||/||T2|| : 4.2412 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 | | 0.873202 | | 1 3 | 3 1 | 84 | | 0.366757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.060223 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.066276 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.069854 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.056491 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.052595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194662 Printed all double excitations greater than 0.045898 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= 0.343807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118930 3.236239 2 0.316985 8.625590 3 0.343848 9.356572 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.116633174939182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0280 % Double Excitation Contribution (+/-): 0.1632 % / 0.8088 % ||T1||/||T2|| : 10.0938 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 | | 0.937497 | | 3 1 | 2 5 | 62 | | -0.308119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021438 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020646 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020712 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.022217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8867 % Double Excitation Contribution (+/-): 1.6591 % / 6.4542 % ||T1||/||T2|| : 3.3653 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 | | 0.886621 | | 3 1 | 2 4 | 47 | | -0.255819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080605 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058090 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.076199 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.065275 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.109809 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.089485 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.080100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7529 % Double Excitation Contribution (+/-): 0.9293 % / 4.3178 % ||T1||/||T2|| : 4.2495 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 | | 0.873081 | | 1 3 | 3 1 | 84 | | 0.366603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.060046 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.066118 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.069735 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.056414 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.052406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045813 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= 0.316985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118966 3.237232 2 0.317409 8.637150 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= 0.317409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118966 3.237235 2 0.317411 8.637183 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.143070245343537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0340 % Double Excitation Contribution (+/-): 0.1618 % / 0.8043 % ||T1||/||T2|| : 10.1250 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 | | 0.937483 | | 3 1 | 2 5 | 62 | | -0.308232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021257 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020630 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020706 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.022041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1112 % Double Excitation Contribution (+/-): 1.5895 % / 6.2992 % ||T1||/||T2|| : 3.4171 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 | | 0.887121 | | 3 1 | 2 4 | 47 | | -0.255967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080749 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.058222 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.075812 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.065012 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.106571 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.086276 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.077457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.191949 Printed all double excitations greater than 0.056174 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119208 3.243808 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119208 3.243810 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 -124.341273060755853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0714 % Double Excitation Contribution (+/-): 0.1534 % / 0.7752 % ||T1||/||T2|| : 10.3290 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 | | 0.937400 | | 3 1 | 2 5 | 62 | | -0.308919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.020178 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.020541 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.020671 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.020765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019273 ******************************************************************************* -------------------------- 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= 0.418171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2499920764 6.8026304409 2 0.2530402319 6.8855749703 3 0.3690872610 10.0433752655 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.210488799681116 @@ 4 2 -124.207440644219972 @@ 4 3 -124.091393615121120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6230 % Double Excitation Contribution : 18.3770 % ||T1||/||T2|| : 2.1075 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 | | 0.618416 | | 3 2 | 1 1 | 31 | | 0.618416 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.109176 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.117480 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.117480 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.122311 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.109176 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.122311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.180691 Printed all double excitations greater than 0.085737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9388 % Double Excitation Contribution : 17.0612 % ||T1||/||T2|| : 2.2048 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 | | 0.623563 | | 3 2 | 1 1 | 31 | | -0.623563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.110225 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.085980 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.116726 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.116726 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.116726 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.110225 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.085980 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.116726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.182141 Printed all double excitations greater than 0.082610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7734 % Double Excitation Contribution : 94.2266 % ||T1||/||T2|| : 0.2475 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 | | 0.069506 | | 3 2 | 1 1 | 31 | | 0.069506 | | 4 1 | 1 5 | 25 | | -0.211469 | | 4 1 | 3 5 | 27 | | -0.048385 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.883354 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.251272 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.251272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.048056 Printed all double excitations greater than 0.194141 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= 0.369087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250873 6.826604 2 0.253864 6.907989 3 0.370420 10.079631 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= 0.370420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250848 6.825913 2 0.253839 6.907310 3 0.370384 10.078669 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.090096578490730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0470 % Double Excitation Contribution : 17.9530 % ||T1||/||T2|| : 2.1378 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 | | 0.620134 | | 3 2 | 1 1 | 31 | | 0.620134 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.084823 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.107729 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.115014 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.115014 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.119966 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.107729 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.119966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.181160 Printed all double excitations greater than 0.084742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3649 % Double Excitation Contribution : 16.6351 % ||T1||/||T2|| : 2.2386 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 | | 0.625284 | | 3 2 | 1 1 | 31 | | -0.625284 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.108826 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.085208 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.114122 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.114122 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.114122 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.108826 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.085208 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.114122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.182609 Printed all double excitations greater than 0.081572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8444 % Double Excitation Contribution : 94.1556 % ||T1||/||T2|| : 0.2491 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 | | 0.069960 | | 3 2 | 1 1 | 31 | | 0.069960 | | 4 1 | 1 5 | 25 | | -0.212850 | | 4 1 | 3 5 | 27 | | -0.048571 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.882989 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.251552 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.251552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.048350 Printed all double excitations greater than 0.194068 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= 0.253839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252700 6.876325 2 0.255581 6.954724 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= 0.255581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252672 6.875568 2 0.255553 6.953948 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.204927965131233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9294 % Double Excitation Contribution : 17.0706 % ||T1||/||T2|| : 2.2041 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 | | 0.623699 | | 3 2 | 1 1 | 31 | | 0.623699 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.083182 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.104620 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.082832 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.109838 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.109838 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.115023 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.104620 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.082832 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.115023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.182131 Printed all double excitations greater than 0.082633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2495 % Double Excitation Contribution : 15.7505 % ||T1||/||T2|| : 2.3128 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 | | 0.628827 | | 3 2 | 1 1 | 31 | | -0.628827 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.105788 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.083482 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.108675 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.108675 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.108675 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.105788 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.083482 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.108675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.183575 Printed all double excitations greater than 0.079374 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252717 6.876779 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.207763875995596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9483 % Double Excitation Contribution : 17.0517 % ||T1||/||T2|| : 2.2056 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 | | 0.623771 | | 3 2 | 1 1 | 31 | | 0.623771 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.083147 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.104578 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.082795 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.109726 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.109726 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.114911 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.104578 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.082795 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.114911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.182152 Printed all double excitations greater than 0.082587 ******************************************************************************* -------------------------- 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= 0.394791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2492821295 6.7833118030 2 0.2512251396 6.8361837956 3 0.3293367488 8.9617088062 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.211198746584188 @@ 4 2 -124.209255736545273 @@ 4 3 -124.131144127294888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6706 % Double Excitation Contribution (+/-): 1.7664 % / 4.5629 % ||T1||/||T2|| : 3.8470 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 | | 0.662171 | | 3 2 | 1 1 | 31 | | 0.662171 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.057415 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.058679 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.055152 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.055152 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.059866 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.057415 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.058679 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.059866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8954 % Double Excitation Contribution (+/-): 1.8363 % / 5.2683 % ||T1||/||T2|| : 3.6160 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 | | 0.659998 | | 3 2 | 1 1 | 31 | | -0.659998 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.060301 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.058231 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.059110 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.056372 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.056372 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.063720 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.058231 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.059110 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.063720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.192765 Printed all double excitations greater than 0.053309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0874 % Double Excitation Contribution (+/-): 8.3546 % / 84.5580 % ||T1||/||T2|| : 0.2762 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 | | 0.182532 | | 3 2 | 1 1 | 31 | | -0.182532 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.255433 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.815834 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.254596 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.254596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.053244 Printed all double excitations greater than 0.192782 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= 0.329337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250181 6.807760 2 0.252257 6.864250 3 0.331655 9.024801 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= 0.331655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250145 6.806782 2 0.252217 6.863165 3 0.331576 9.022652 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.128904488776683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8893 % Double Excitation Contribution (+/-): 1.7129 % / 4.3977 % ||T1||/||T2|| : 3.9198 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 | | 0.663090 | | 3 2 | 1 1 | 31 | | 0.663090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.056361 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.057668 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053130 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.053130 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.057970 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.056361 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.057668 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.057970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.193793 Printed all double excitations greater than 0.049440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1362 % Double Excitation Contribution (+/-): 1.7785 % / 5.0853 % ||T1||/||T2|| : 3.6836 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 | | 0.661002 | | 3 2 | 1 1 | 31 | | -0.661002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.058984 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.057142 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.058058 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.054411 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.054411 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061965 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.057142 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.058058 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.061965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193014 Printed all double excitations greater than 0.052398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1074 % Double Excitation Contribution (+/-): 8.1778 % / 84.7148 % ||T1||/||T2|| : 0.2766 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 | | 0.182858 | | 3 2 | 1 1 | 31 | | -0.182858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.252551 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.817408 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.255325 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.255325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.053319 Printed all double excitations greater than 0.192762 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= 0.252217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251140 6.833862 2 0.253356 6.894178 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= 0.253356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251151 6.834178 2 0.253368 6.894490 Converged root to diff. -0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.207113028422782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1284 % Double Excitation Contribution (+/-): 1.6541 % / 4.2174 % ||T1||/||T2|| : 4.0039 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 | | 0.664080 | | 3 2 | 1 1 | 31 | | 0.664080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.055211 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.056512 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.050922 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.050922 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055888 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.055211 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.056512 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.055888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3995 % Double Excitation Contribution (+/-): 1.7154 % / 4.8851 % ||T1||/||T2|| : 3.7617 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 | | 0.662096 | | 3 2 | 1 1 | 31 | | -0.662096 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.057579 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.055960 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.056833 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.052273 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.052273 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.060008 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.055960 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.056833 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.060008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.193287 Printed all double excitations greater than 0.051383 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251129 6.833568 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.209351869261241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1284 % Double Excitation Contribution (+/-): 1.6541 % / 4.2174 % ||T1||/||T2|| : 4.0039 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 | | 0.664080 | | 3 2 | 1 1 | 31 | | 0.664080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.055211 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.056512 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.050922 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.050922 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055888 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.055211 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.056512 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.055888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048463 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0700958310 Total MP2 energy: -124.4315591398 Total CC2 energy: -124.4428710203 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2401903 | 6.53591 | 52715.681 | 90.96 | | ^1A1 | 2 | 0.2437170 | 6.63188 | 53489.694 | 88.59 | | ^1A1 | 3 | 0.3515041 | 9.56491 | 77146.230 | 95.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2320822 | 6.31528 | 50936.163 | 96.58 | | ^3A1 | 2 | 0.2379973 | 6.47624 | 52234.377 | 96.34 | | ^3A1 | 3 | 0.2564058 | 6.97716 | 56274.562 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2045317 | 5.56559 | 44889.516 | 94.89 | | ^1B1 | 2 | 0.3596463 | 9.78647 | 78933.243 | 91.81 | | ^1B1 | 3 | 0.3834512 | 10.43424 | 84157.804 | 92.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1091522 | 2.97018 | 23956.130 | 99.48 | | ^3B1 | 2 | 0.3235559 | 8.80440 | 71012.320 | 97.18 | | ^3B1 | 3 | 0.3461765 | 9.41994 | 75976.967 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2045317 | 5.56559 | 44889.516 | 94.89 | | ^1B2 | 2 | 0.3596463 | 9.78647 | 78933.243 | 91.81 | | ^1B2 | 3 | 0.3834512 | 10.43424 | 84157.804 | 92.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1091522 | 2.97018 | 23956.130 | 99.48 | | ^3B2 | 2 | 0.3235559 | 8.80440 | 71012.320 | 97.18 | | ^3B2 | 3 | 0.3461765 | 9.41994 | 75976.967 | 97.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2401901 | 6.53591 | 52715.637 | 88.95 | | ^1A2 | 2 | 0.2418975 | 6.58237 | 53090.362 | 89.64 | | ^1A2 | 3 | 0.5294806 | 14.40790 | 116207.549 | 89.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2379973 | 6.47624 | 52234.374 | 96.34 | | ^3A2 | 2 | 0.2414716 | 6.57078 | 52996.898 | 96.08 | | ^3A2 | 3 | 0.5303794 | 14.43236 | 116404.822 | 95.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2026807039 2 ^1A1 -124.1991540391 3 ^1A1 -124.0913669306 1 ^3A1 -124.2107887818 2 ^3A1 -124.2048736844 3 ^3A1 -124.1864652464 1 ^1B1 -124.2383393335 2 ^1B1 -124.0832246994 3 ^1B1 -124.0594198473 1 ^3B1 -124.3337188592 2 ^3B1 -124.1193150813 3 ^3B1 -124.0966944835 1 ^1B2 -124.2383393335 2 ^1B2 -124.0832246994 3 ^1B2 -124.0594198473 1 ^3B2 -124.3337188592 2 ^3B2 -124.1193150813 3 ^3B2 -124.0966944835 1 ^1A2 -124.2026809032 2 ^1A2 -124.2009735291 3 ^1A2 -123.9133904641 1 ^3A2 -124.2048736980 2 ^3A2 -124.2013993854 3 ^3A2 -123.9124916230 Total SCF energy: -124.0700958310 Total RSTAR energy: -124.4428710203 Total CCSD energy: -124.4432231578 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2722308 | 7.40778 | 59747.747 | 92.08 | | ^1A1 | 2 | 0.2927114 | 7.96508 | 64242.721 | 92.63 | | ^1A1 | 3 | 0.3648967 | 9.92934 | 80085.561 | 91.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2582416 | 7.02711 | 56677.484 | 98.00 | | ^3A1 | 2 | 0.2609898 | 7.10189 | 57280.640 | 98.82 | | ^3A1 | 3 | 0.2677089 | 7.28473 | 58755.307 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2093869 | 5.69771 | 45955.121 | 93.55 | | ^1B1 | 2 | 0.3644171 | 9.91629 | 79980.313 | 91.03 | | ^1B1 | 3 | 0.3896356 | 10.60253 | 85515.137 | 88.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1173582 | 3.19348 | 25757.145 | 99.34 | | ^3B1 | 2 | 0.3320595 | 9.03580 | 72878.643 | 97.13 | | ^3B1 | 3 | 0.3503097 | 9.53241 | 76884.088 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2093869 | 5.69771 | 45955.121 | 93.55 | | ^1B2 | 2 | 0.3644171 | 9.91629 | 79980.313 | 91.03 | | ^1B2 | 3 | 0.3896356 | 10.60253 | 85515.137 | 88.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1173582 | 3.19348 | 25757.145 | 99.34 | | ^3B2 | 2 | 0.3320595 | 9.03580 | 72878.643 | 97.13 | | ^3B2 | 3 | 0.3503097 | 9.53241 | 76884.088 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2722293 | 7.40773 | 59747.415 | 91.10 | | ^1A2 | 2 | 0.2745695 | 7.47141 | 60261.029 | 92.43 | | ^1A2 | 3 | 0.4181710 | 11.37901 | 91777.924 | 8.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2677070 | 7.28468 | 58754.903 | 97.30 | | ^3A2 | 2 | 0.2717501 | 7.39470 | 59642.258 | 96.83 | | ^3A2 | 3 | 0.3947913 | 10.74282 | 86646.673 | 6.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1709923892 2 ^1A1 -124.1505117814 3 ^1A1 -124.0783264898 1 ^3A1 -124.1849815377 2 ^3A1 -124.1822333559 3 ^3A1 -124.1755142775 1 ^1B1 -124.2338362162 2 ^1B1 -124.0788060342 3 ^1B1 -124.0535875206 1 ^3B1 -124.3258649703 2 ^3B1 -124.1111636236 3 ^3B1 -124.0929134727 1 ^1B2 -124.2338362162 2 ^1B2 -124.0788060342 3 ^1B2 -124.0535875206 1 ^3B2 -124.3258649703 2 ^3B2 -124.1111636236 3 ^3B2 -124.0929134727 1 ^1A2 -124.1709939016 2 ^1A2 -124.1686537063 3 ^1A2 -124.0250521627 1 ^3A2 -124.1755161190 2 ^3A2 -124.1714730344 3 ^3A2 -124.0484318634 Total SCF energy: -124.0700958310 Total RSTAR energy: -124.4432231578 Total CC3 energy: -124.4604808761 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2527156 | 6.87674 | 55464.668 | 85.43 | | ^1A1 | 2 | 0.2636718 | 7.17488 | 57869.279 | 82.79 | | ^1A1 | 3 | 0.3549973 | 9.65997 | 77912.911 | 87.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2448784 | 6.66348 | 53744.587 | 94.45 | | ^3A1 | 2 | 0.2511481 | 6.83409 | 55120.646 | 94.13 | | ^3A1 | 3 | 0.2571142 | 6.99643 | 56430.033 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2067367 | 5.62559 | 45373.451 | 91.51 | | ^1B1 | 2 | 0.3519024 | 9.57575 | 77233.649 | 78.63 | | ^1B1 | 3 | 0.3701915 | 10.07342 | 81247.646 | 77.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1192078 | 3.24381 | 26163.091 | 99.07 | | ^3B1 | 2 | 0.3174106 | 8.63718 | 69663.581 | 92.11 | | ^3B1 | 3 | 0.3438477 | 9.35657 | 75465.847 | 94.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2067367 | 5.62559 | 45373.451 | 91.51 | | ^1B2 | 2 | 0.3519024 | 9.57575 | 77233.649 | 78.63 | | ^1B2 | 3 | 0.3701915 | 10.07342 | 81247.646 | 77.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1192078 | 3.24381 | 26163.091 | 99.07 | | ^3B2 | 2 | 0.3174106 | 8.63718 | 69663.581 | 92.11 | | ^3B2 | 3 | 0.3438477 | 9.35657 | 75465.847 | 94.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2527170 | 6.87678 | 55464.970 | 82.95 | | ^1A2 | 2 | 0.2555529 | 6.95395 | 56087.380 | 84.25 | | ^1A2 | 3 | 0.3703843 | 10.07867 | 81289.956 | 5.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2511290 | 6.83357 | 55116.446 | 94.13 | | ^3A2 | 2 | 0.2533678 | 6.89449 | 55607.814 | 93.40 | | ^3A2 | 3 | 0.3315764 | 9.02265 | 72772.605 | 7.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2077652501 2 ^1A1 -124.1968090389 3 ^1A1 -124.1054835311 1 ^3A1 -124.2156025168 2 ^3A1 -124.2093327309 3 ^3A1 -124.2033667251 1 ^1B1 -124.2537442221 2 ^1B1 -124.1085784756 3 ^1B1 -124.0902893602 1 ^3B1 -124.3412730608 2 ^3B1 -124.1430702453 3 ^3B1 -124.1166331749 1 ^1B2 -124.2537442221 2 ^1B2 -124.1085784756 3 ^1B2 -124.0902893602 1 ^3B2 -124.3412730608 2 ^3B2 -124.1430702453 3 ^3B2 -124.1166331749 1 ^1A2 -124.2077638760 2 ^1A2 -124.2049279651 3 ^1A2 -124.0900965785 1 ^3A2 -124.2093518693 2 ^3A2 -124.2071130284 3 ^3A2 -124.1289044888 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 31361.546 3179.778 Date and time (Linux) : Wed Oct 9 16:43:43 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 42 minutes 43 seconds Total wall time used in DALTON: 53 minutes 0 seconds Date and time (Linux) : Wed Oct 9 16:43:43 2019 Host name : nazare079.cluster