************************************************************************ *************** 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 16:46:37 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 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 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.500 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.94393912 Isotope 1 3 : 0.00000000 0.00000000 -2.55606088 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 54 30 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5560608760 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9439391240 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.576459 0.000000 1.000000 0.000000 IC 17.576459 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28753.17 MHz ( 0.959103 cm-1) @ Nuclear repulsion energy : 7.714285714286 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li dxy 11 30 F dxy 26 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 0.82726949 2.10270917 7.01388281 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.04 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 -26.382997 -2.483467 -1.598781 -0.729630 -0.183903 -0.110422 Huckel EWMO eigenvalues for symmetry : 2 -0.734036 -0.125964 Huckel EWMO eigenvalues for symmetry : 3 -0.734036 -0.125964 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:46:37 2019 Host name : nazare062.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 12 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 ) @ 1 -106.837106599 1.50D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.977342 @ MULPOP Li 0.79; F -0.79; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.906392429 8.18D-01 -6.93D-02 4 1 1 0 Virial theorem: -V/T = 2.015538 @ MULPOP Li 0.58; F -0.58; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.928367279 1.04D-01 -2.20D-02 4 1 1 0 Virial theorem: -V/T = 2.003572 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.929012248 1.37D-02 -6.45D-04 4 1 1 0 Virial theorem: -V/T = 2.001890 @ MULPOP Li 0.63; F -0.63; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.929051529 3.23D-03 -3.93D-05 4 1 1 0 Virial theorem: -V/T = 2.001904 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.929053528 5.30D-04 -2.00D-06 4 1 1 0 Virial theorem: -V/T = 2.001928 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.929053587 1.30D-04 -5.82D-08 4 1 1 0 Virial theorem: -V/T = 2.001929 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.929053591 1.97D-05 -4.41D-09 4 1 1 0 Virial theorem: -V/T = 2.001928 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.929053591 2.12D-06 -1.29D-10 4 1 1 0 Virial theorem: -V/T = 2.001928 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.929053591 5.00D-07 -1.39D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.929053591045 5.00D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.08653130 -2.47891915 -1.33363812 -0.44587876 -0.01060481 0.08880473 0.14493057 0.27253096 0.35514312 0.52910466 0.73595248 1.70204696 2.42453428 4.19425027 4.20553257 8.34158063 2 B1 -0.43019800 0.04552288 0.17454254 0.41923794 1.75626946 4.19911358 3 B2 -0.43019800 0.04552288 0.17454254 0.41923794 1.75626946 4.19911358 4 A2 0.35514312 4.19425027 E(LUMO) : -0.01060481 au (symmetry 1) - E(HOMO) : -0.43019800 au (symmetry 3) ------------------------------------------ gap : 0.41959318 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.929053591045 @ Nuclear repulsion: 7.714285714286 @ Electronic energy: -114.643339305330 @ Final gradient norm: 0.000000499695 Date and time (Linux) : Wed Oct 9 16:46:37 2019 Host name : nazare062.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 Li :s 0.0002 1.0011 -0.0175 -0.0010 0.1432 -0.0248 0.4618 2 Li :s 0.0006 0.0039 0.0399 -0.2139 0.0336 0.1754 1.3829 3 Li :s -0.0001 -0.0031 0.0038 0.0634 -0.8505 0.2725 -1.6129 4 Li :pz 0.0007 -0.0081 0.0383 -0.1217 0.2261 -0.4095 -0.6282 5 Li :pz -0.0001 0.0035 -0.0018 0.0744 0.3787 1.0816 0.2353 6 Li :dxx -0.0001 -0.0008 -0.0069 0.0137 0.0005 0.0535 0.0090 7 Li :dyy -0.0001 -0.0008 -0.0069 0.0137 0.0005 0.0535 0.0090 8 Li :dzz 0.0002 -0.0024 0.0056 0.0197 -0.0232 -0.0765 0.1756 9 F :s 1.0005 -0.0008 -0.0092 0.0021 0.0006 -0.0020 0.0032 10 F :s 0.0032 0.0057 0.9456 0.0705 0.0225 -0.1009 0.0571 11 F :s -0.0017 0.0050 0.0324 0.0208 0.0054 -0.0243 -0.0226 12 F :pz -0.0005 -0.0054 -0.0189 0.8952 -0.0494 0.0093 0.0099 13 F :pz 0.0007 0.0004 -0.0036 0.0732 -0.0085 -0.0773 0.0480 Orbital 8 9 10 11 12 13 14 1 Li :s -0.2694 0.0000 -0.1588 -0.8945 0.2816 0.3027 0.0000 2 Li :s -0.8529 0.0000 -0.4677 -3.8652 0.7748 0.9083 0.0000 3 Li :s 0.8363 0.0000 0.3220 -0.3383 -0.2081 -0.1554 -0.0000 4 Li :pz -0.7947 -0.0000 -1.1434 -0.0702 0.2148 0.9224 0.0000 5 Li :pz 0.5334 0.0000 0.3243 0.0668 -0.1999 -0.2067 -0.0000 6 Li :dxx -0.2351 -0.4999 0.2215 1.0836 -0.1100 -0.2158 -0.0139 7 Li :dyy -0.2351 0.4999 0.2215 1.0836 -0.1100 -0.2158 0.0139 8 Li :dzz 0.2595 -0.0000 -0.7759 1.0720 -0.1567 0.2926 -0.0000 9 F :s 0.0063 -0.0000 -0.0567 0.0126 -0.1215 0.7010 -0.0000 10 F :s 0.1012 -0.0000 0.1651 0.0799 -0.5541 2.8673 -0.0000 11 F :s -0.0422 0.0000 1.0399 -0.1484 0.6795 -4.3832 0.0000 12 F :pz -0.2346 0.0000 -0.1167 -0.1253 -1.3432 -0.3887 0.0000 13 F :pz -0.0717 -0.0000 -0.3094 -0.0714 1.7186 0.7864 -0.0000 14 F :dxx 0.0010 -0.0023 -0.0231 0.0063 -0.0350 0.1409 0.5001 15 F :dyy 0.0010 0.0023 -0.0231 0.0063 -0.0350 0.1409 -0.5001 16 F :dzz 0.0012 0.0000 -0.0198 -0.0040 -0.0275 0.1552 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1055 -0.0385 -1.2479 -0.3509 -0.2247 0.0510 2 Li :px -0.0073 -0.9698 0.8352 0.0953 0.0219 -0.0219 3 Li :dxz -0.0679 0.1032 0.2256 -1.0501 -0.3217 0.0674 4 F :px -0.9102 0.1032 0.1017 0.2505 -1.3842 0.0384 5 F :px -0.0580 0.0192 0.0117 0.2166 1.8262 -0.0709 6 F :dxz 0.0058 0.0002 0.0035 0.0055 0.0138 1.0015 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1055 -0.0385 -1.2479 -0.3509 -0.2247 0.0510 2 Li :py -0.0073 -0.9698 0.8352 0.0953 0.0219 -0.0219 3 Li :dyz -0.0679 0.1032 0.2256 -1.0501 -0.3217 0.0674 4 F :py -0.9102 0.1032 0.1017 0.2505 -1.3842 0.0384 5 F :py -0.0580 0.0192 0.0117 0.2166 1.8262 -0.0709 6 F :dyz 0.0058 0.0002 0.0035 0.0055 0.0138 1.0015 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9999 -0.0278 2 F :dxy -0.0045 1.0003 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:46:37 2019 Host name : nazare062.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0865 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4789 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -107.1407554101904225 Iter. 1: Coupled cluster CC2 energy : -107.1404393087069735 Iter. 2: Coupled cluster CC2 energy : -107.1441806235111898 Iter. 3: Coupled cluster CC2 energy : -107.1460495890565170 Iter. 4: Coupled cluster CC2 energy : -107.1463572868458698 Iter. 5: Coupled cluster CC2 energy : -107.1463742210092818 Iter. 6: Coupled cluster CC2 energy : -107.1463957557468660 Iter. 7: Coupled cluster CC2 energy : -107.1464102115480870 Iter. 8: Coupled cluster CC2 energy : -107.1464119238609527 Iter. 9: Coupled cluster CC2 energy : -107.1464110511746810 Iter. 10: Coupled cluster CC2 energy : -107.1464102701200858 Iter. 11: Coupled cluster CC2 energy : -107.1464092455404256 Iter. 12: Coupled cluster CC2 energy : -107.1464089066463572 Iter. 13: Coupled cluster CC2 energy : -107.1464089253835823 Iter. 14: Coupled cluster CC2 energy : -107.1464089699483537 Iter. 15: Coupled cluster CC2 energy : -107.1464090176365005 Iter. 16: Coupled cluster CC2 energy : -107.1464090573422538 Iter. 17: Coupled cluster CC2 energy : -107.1464090590184668 CC2 energy converged to within 0.10D-07 is -107.146409059018 Final 2-norm of the CC vector function: 9.99512068D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9290535910 Total MP2 energy: -107.1407554102 Total CC2 energy: -107.1464090590 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1622934896 4.4162304994 2 0.2111227228 5.7449415246 3 0.2147349112 5.8432341714 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.984115569452456 @@ 1 2 -106.935286336253881 @@ 1 3 -106.931674147837612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8582 % Double Excitation Contribution : 9.1418 % ||T1||/||T2|| : 3.1526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.901626 | | 1 1 | 2 2 | 14 | | -0.273136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.061527 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.125623 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.072078 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.091749 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.066721 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.089351 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.062544 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.091749 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.066721 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.089351 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.062544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.190639 Printed all double excitations greater than 0.060471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8354 % Double Excitation Contribution : 8.1646 % ||T1||/||T2|| : 3.3538 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 | 25 | | -0.640363 | | 2 2 | 2 1 | 26 | | -0.210414 | | 3 3 | 1 1 | 30 | | 0.640363 | | 3 3 | 2 1 | 31 | | 0.210414 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.073008 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.073008 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.073927 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.071581 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.073791 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061389 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061389 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.073927 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.071581 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191662 Printed all double excitations greater than 0.057148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8016 % Double Excitation Contribution : 10.1984 % ||T1||/||T2|| : 2.9674 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 | 25 | | 0.644139 | | 3 3 | 1 1 | 30 | | 0.644139 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.071364 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.071364 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.075229 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.069373 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.072405 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.129007 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.075229 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.069373 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.072405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.189527 Printed all double excitations greater than 0.063870 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1608656059 4.3773758089 2 0.2076983554 5.6517597489 3 0.2107787298 5.7355810008 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.985543453096881 @@ 1 2 -106.938710703607654 @@ 1 3 -106.935630329183212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5350 % Double Excitation Contribution (+/-): 1.2751 % / 2.1900 % ||T1||/||T2|| : 5.2782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.919797 | | 1 1 | 2 2 | 14 | | -0.296490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.059985 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.042049 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.045996 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.042758 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.045471 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.042049 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.045996 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.042758 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.045471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0907 % Double Excitation Contribution (+/-): 1.3549 % / 1.5544 % ||T1||/||T2|| : 5.7769 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 | 25 | | 0.649480 | | 2 2 | 2 1 | 26 | | 0.228510 | | 3 3 | 1 1 | 30 | | 0.649480 | | 3 3 | 2 1 | 31 | | 0.228510 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (+) 316 | -0.034761 | | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | 0.036010 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (+) 451 | -0.034761 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.036010 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035061 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.058338 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9236 % Double Excitation Contribution (+/-): 0.8831 % / 2.1934 % ||T1||/||T2|| : 5.6130 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 | 25 | | -0.655518 | | 2 2 | 2 1 | 26 | | -0.219558 | | 3 3 | 1 1 | 30 | | 0.655518 | | 3 3 | 2 1 | 31 | | 0.219558 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.037289 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037289 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.035999 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.064696 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035079 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1460330100 3.9737603437 2 0.2279607735 6.2031281920 3 0.2381484131 6.4803479669 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.000376048972640 @@ 2 2 -106.918448285538688 @@ 2 3 -106.908260645951842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4694 % Double Excitation Contribution : 9.5306 % ||T1||/||T2|| : 3.0810 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 | 11 | | 0.897553 | | 1 2 | 2 1 | 12 | | -0.278008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.108504 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.081086 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103062 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.069674 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.091790 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.107404 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.068118 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.090051 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.062620 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.064793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.190231 Printed all double excitations greater than 0.061743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1965 % Double Excitation Contribution : 8.8035 % ||T1||/||T2|| : 3.2185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.897686 | | 2 1 | 2 2 | 7 | | 0.310783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.097031 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.063556 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.088094 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061583 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.088544 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.060365 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.086265 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.061181 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.118476 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.071205 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190994 Printed all double excitations greater than 0.059342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6321 % Double Excitation Contribution : 8.3679 % ||T1||/||T2|| : 3.3091 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 | 11 | | 0.241337 | | 1 2 | 2 1 | 12 | | 0.864676 | | 1 2 | 3 1 | 13 | | -0.292310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.091507 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.062713 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.095416 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.063031 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.096407 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.067893 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.080156 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.080371 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.061022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.191449 Printed all double excitations greater than 0.057855 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1458463274 3.9686804515 2 0.2271773819 6.1818110229 3 0.2342991568 6.3756043760 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.000562731581212 @@ 2 2 -106.919231677111540 @@ 2 3 -106.912109902209053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5081 % Double Excitation Contribution (+/-): 1.1134 % / 2.3785 % ||T1||/||T2|| : 5.2572 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 | 11 | | 0.921742 | | 1 2 | 2 1 | 12 | | -0.300235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.051258 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.037676 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052818 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.041696 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.047056 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.054768 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042829 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.046203 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.049931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8467 % Double Excitation Contribution (+/-): 0.9874 % / 2.1659 % ||T1||/||T2|| : 5.5420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.914555 | | 2 1 | 2 2 | 7 | | 0.326416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042917 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041113 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.044229 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.041226 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.044979 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040945 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.043852 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.058889 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.036446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9058 % Double Excitation Contribution (+/-): 1.0075 % / 2.0867 % ||T1||/||T2|| : 5.5963 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 | 11 | | 0.258887 | | 1 2 | 2 1 | 12 | | 0.869564 | | 1 2 | 3 1 | 13 | | -0.310701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.045883 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.044148 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.044479 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (+) 404 | -0.035345 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.039932 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.040152 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.041036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035181 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1460330100 3.9737603437 2 0.2279607735 6.2031281920 3 0.2381484131 6.4803479669 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.000376048972640 @@ 3 2 -106.918448285538688 @@ 3 3 -106.908260645951827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4694 % Double Excitation Contribution : 9.5306 % ||T1||/||T2|| : 3.0810 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 | 13 | | 0.897553 | | 1 3 | 2 1 | 14 | | -0.278008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.091790 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.068118 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.090051 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.062620 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.108504 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.081086 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103062 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.069674 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.107404 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.064793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.190231 Printed all double excitations greater than 0.061743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1965 % Double Excitation Contribution : 8.8035 % ||T1||/||T2|| : 3.2185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.897686 | | 3 1 | 2 2 | 7 | | 0.310783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.088544 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.060365 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.086265 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061577 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.097031 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.063556 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.088094 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061583 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.061181 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.118476 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.071205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190994 Printed all double excitations greater than 0.059342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6321 % Double Excitation Contribution : 8.3679 % ||T1||/||T2|| : 3.3091 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 | 13 | | 0.241337 | | 1 3 | 2 1 | 14 | | 0.864676 | | 1 3 | 3 1 | 15 | | -0.292310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.091507 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.062713 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.080156 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.080371 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.061022 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.095416 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.063031 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.096407 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.067893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.191449 Printed all double excitations greater than 0.057855 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1458463274 3.9686804515 2 0.2271773819 6.1818110229 3 0.2342991568 6.3756043760 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.000562731581212 @@ 3 2 -106.919231677111540 @@ 3 3 -106.912109902209053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5081 % Double Excitation Contribution (+/-): 1.1134 % / 2.3785 % ||T1||/||T2|| : 5.2572 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 | 13 | | 0.921742 | | 1 3 | 2 1 | 14 | | -0.300235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.047056 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.046203 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.051258 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.037676 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052818 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.054768 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.049931 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.041696 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8467 % Double Excitation Contribution (+/-): 0.9874 % / 2.1659 % ||T1||/||T2|| : 5.5420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.914555 | | 3 1 | 2 2 | 7 | | 0.326416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.044979 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.043852 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042917 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041113 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.044229 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.058889 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.036446 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.041226 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.040945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9058 % Double Excitation Contribution (+/-): 1.0075 % / 2.0867 % ||T1||/||T2|| : 5.5963 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 | 13 | | 0.258887 | | 1 3 | 2 1 | 14 | | 0.869564 | | 1 3 | 3 1 | 15 | | -0.310701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.045883 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.039932 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.040152 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.044148 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.044479 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.041036 | | 4 1 1 2 | 2 7 2 1 | 4 17 | (+) 1044 | 0.035345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035181 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111233974 5.7449598821 2 0.2128508131 5.7919652547 3 0.3080975004 8.3837594589 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.935285661628129 @@ 4 2 -106.933558245916274 @@ 4 3 -106.838311558568989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7459 % Double Excitation Contribution : 9.2541 % ||T1||/||T2|| : 3.1315 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 | 10 | | 0.636563 | | 2 3 | 2 1 | 11 | | 0.209166 | | 3 2 | 1 1 | 5 | | 0.636544 | | 3 2 | 2 1 | 6 | | 0.209159 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.077156 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071345 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.069798 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.072579 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.069796 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063041 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.072581 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063043 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.077158 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.190521 Printed all double excitations greater than 0.060841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2062 % Double Excitation Contribution : 8.7938 % ||T1||/||T2|| : 3.2205 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 | 10 | | -0.638924 | | 2 3 | 2 1 | 11 | | -0.207617 | | 3 2 | 1 1 | 5 | | 0.638957 | | 3 2 | 2 1 | 6 | | 0.207628 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.068622 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071068 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.068618 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.072949 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.068622 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063278 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.072945 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063275 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.068618 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7395 % Double Excitation Contribution : 9.2605 % ||T1||/||T2|| : 3.1303 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 | 10 | | -0.208579 | | 2 3 | 2 1 | 11 | | 0.636306 | | 3 2 | 1 1 | 5 | | -0.208553 | | 3 2 | 2 1 | 6 | | 0.636232 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.074112 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.071609 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.064031 | | 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.067752 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.064038 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.074119 | | 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.067759 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.071616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190515 Printed all double excitations greater than 0.060862 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2107789341 5.7355865592 2 0.2123510186 5.7783651555 3 0.3081536015 8.3852860456 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.935630124917097 @@ 4 2 -106.934058040382425 @@ 4 3 -106.838255457535254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9236 % Double Excitation Contribution (+/-): 0.8831 % / 2.1933 % ||T1||/||T2|| : 5.6130 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 | 10 | | 0.655509 | | 2 3 | 2 1 | 11 | | 0.219550 | | 3 2 | 1 1 | 5 | | 0.655529 | | 3 2 | 2 1 | 6 | | 0.219557 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036290 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.037293 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.037292 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7491 % Double Excitation Contribution (+/-): 0.9055 % / 2.3454 % ||T1||/||T2|| : 5.4554 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 | 10 | | 0.657868 | | 2 3 | 2 1 | 11 | | 0.214205 | | 3 2 | 1 1 | 5 | | -0.657833 | | 3 2 | 2 1 | 6 | | -0.214194 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.039108 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036857 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.037530 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.037531 | | 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.039110 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5094 % Double Excitation Contribution (+/-): 1.1195 % / 2.3712 % ||T1||/||T2|| : 5.2581 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 | 10 | | -0.218657 | | 2 3 | 2 1 | 11 | | 0.653894 | | 3 2 | 1 1 | 5 | | -0.218742 | | 3 2 | 2 1 | 6 | | 0.654156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | 0.038033 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.038020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196478 Printed all double excitations greater than 0.037366 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1464090590184668 Iter. 1: Coupled cluster CCSD energy : -107.1364669069255342 Iter. 2: Coupled cluster CCSD energy : -107.1389845921520276 Iter. 3: Coupled cluster CCSD energy : -107.1407320785833548 Iter. 4: Coupled cluster CCSD energy : -107.1405110224452386 Iter. 5: Coupled cluster CCSD energy : -107.1403731404734572 Iter. 6: Coupled cluster CCSD energy : -107.1403143830090698 Iter. 7: Coupled cluster CCSD energy : -107.1402898768595264 Iter. 8: Coupled cluster CCSD energy : -107.1402848360023228 Iter. 9: Coupled cluster CCSD energy : -107.1402867223837063 Iter. 10: Coupled cluster CCSD energy : -107.1402873375497364 Iter. 11: Coupled cluster CCSD energy : -107.1402879637374355 Iter. 12: Coupled cluster CCSD energy : -107.1402879529741057 Iter. 13: Coupled cluster CCSD energy : -107.1402877900678590 Iter. 14: Coupled cluster CCSD energy : -107.1402877037243542 Iter. 15: Coupled cluster CCSD energy : -107.1402877049095110 CCSD energy converged to within 0.10D-07 is -107.140287704910 Final 2-norm of the CC vector function: 3.43640233D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9290535910 Total RSTAR energy: -107.1464090590 Total CCSD energy: -107.1402877049 +--------------------------------------------+ ! 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: 1334 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 0.2035185048 5.5380202276 2 0.2450764172 6.6688685493 3 0.2635944694 7.1727703812 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.936769200120978 @@ 1 2 -106.895211287706914 @@ 1 3 -106.876693235557241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1909 % Double Excitation Contribution : 4.8091 % ||T1||/||T2|| : 4.4490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.901184 | | 1 1 | 2 2 | 14 | | -0.328954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.086962 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068987 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.061687 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.051833 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.061687 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.051833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195132 Printed all double excitations greater than 0.043859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2499 % Double Excitation Contribution : 4.7501 % ||T1||/||T2|| : 4.4780 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 | 25 | | -0.637385 | | 2 2 | 2 1 | 26 | | -0.245576 | | 3 3 | 1 1 | 30 | | 0.637385 | | 3 3 | 2 1 | 31 | | 0.245576 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.046752 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.046752 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.047552 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.061672 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.048523 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.047552 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.061672 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.048523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195192 Printed all double excitations greater than 0.043589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0010 % Double Excitation Contribution : 4.9990 % ||T1||/||T2|| : 4.3594 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 | 25 | | 0.658197 | | 3 3 | 1 1 | 30 | | 0.658197 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.057947 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.049238 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.063897 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.057947 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.049238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.194937 Printed all double excitations greater than 0.044717 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.1984222893 5.3993451499 2 0.2376224172 6.4660348926 3 0.2423981306 6.5959886631 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.941865415612284 @@ 1 2 -106.902665287663979 @@ 1 3 -106.897889574325490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3970 % Double Excitation Contribution (+/-): 0.4816 % / 1.1214 % ||T1||/||T2|| : 7.8348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.897085 | | 1 1 | 2 2 | 14 | | -0.352336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.038398 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.034249 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.026461 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.030963 | | 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025911 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.026461 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.030963 | | 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5297 % Double Excitation Contribution (+/-): 0.5657 % / 0.9046 % ||T1||/||T2|| : 8.1862 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 | 25 | | 0.631086 | | 2 2 | 2 1 | 26 | | 0.264003 | | 3 3 | 1 1 | 30 | | 0.631086 | | 3 3 | 2 1 | 31 | | 0.264003 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.027506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4508 % Double Excitation Contribution (+/-): 0.3650 % / 1.1842 % ||T1||/||T2|| : 7.9717 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 | 25 | | -0.643007 | | 2 2 | 2 1 | 26 | | -0.256660 | | 3 3 | 1 1 | 30 | | 0.643007 | | 3 3 | 2 1 | 31 | | 0.256660 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.024923 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.032141 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.024923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024894 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.1859470575 5.0598768233 2 0.2620627340 7.1310897429 3 0.2719026224 7.3988467261 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.954340647449158 @@ 2 2 -106.878224970876872 @@ 2 3 -106.868385082499628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9877 % Double Excitation Contribution : 5.0123 % ||T1||/||T2|| : 4.3533 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 | 11 | | 0.900376 | | 1 2 | 2 1 | 12 | | -0.331234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.055483 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.048267 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.079272 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.068362 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.068724 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.062639 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.052444 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1210 % Double Excitation Contribution : 4.8790 % ||T1||/||T2|| : 4.4154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.894562 | | 2 1 | 2 2 | 7 | | 0.363550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.050422 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.063210 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051798 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.060690 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.081627 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067709 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2830 % Double Excitation Contribution : 4.7170 % ||T1||/||T2|| : 4.4944 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 | 11 | | 0.299423 | | 1 2 | 2 1 | 12 | | 0.844012 | | 1 2 | 3 1 | 13 | | -0.345156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.057607 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.051032 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.051219 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.073968 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.066046 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.055363 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.050545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043437 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.1836889807 4.9984314281 2 0.2595462688 7.0626132413 3 0.2667002170 7.2572820728 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.956598724242241 @@ 2 2 -106.880741436082374 @@ 2 3 -106.873587487939730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3476 % Double Excitation Contribution (+/-): 0.4278 % / 1.2246 % ||T1||/||T2|| : 7.7148 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 | 11 | | 0.902507 | | 1 2 | 2 1 | 12 | | -0.362064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.026279 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.039077 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.034193 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.034019 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.026380 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.031614 | | 1 1 2 1 | 3 4 1 2 | 13 16 | (-) 373 | -0.026370 | | 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.026879 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.027618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4414 % Double Excitation Contribution (+/-): 0.3894 % / 1.1692 % ||T1||/||T2|| : 7.9473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.889685 | | 2 1 | 2 2 | 7 | | 0.381076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.030462 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025533 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.025583 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.030391 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.039681 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.033831 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4468 % Double Excitation Contribution (+/-): 0.3987 % / 1.1545 % ||T1||/||T2|| : 7.9614 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 | 11 | | 0.329199 | | 1 2 | 2 1 | 12 | | 0.825353 | | 1 2 | 3 1 | 13 | | -0.357543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.028551 | | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025094 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.033407 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031679 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.027442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024925 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.1859470575 5.0598768233 2 0.2620627340 7.1310897429 3 0.2719026224 7.3988467261 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.954340647449158 @@ 3 2 -106.878224970876872 @@ 3 3 -106.868385082499628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9877 % Double Excitation Contribution : 5.0123 % ||T1||/||T2|| : 4.3533 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 | 13 | | 0.900376 | | 1 3 | 2 1 | 14 | | -0.331234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.062639 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.052444 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.055483 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.048267 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.079272 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.068362 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.068724 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1210 % Double Excitation Contribution : 4.8790 % ||T1||/||T2|| : 4.4154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.894562 | | 3 1 | 2 2 | 7 | | 0.363550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.060690 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051105 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.050422 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.063210 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051798 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.081627 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195060 Printed all double excitations greater than 0.044177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2830 % Double Excitation Contribution : 4.7170 % ||T1||/||T2|| : 4.4944 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 | 13 | | 0.299423 | | 1 3 | 2 1 | 14 | | 0.844012 | | 1 3 | 3 1 | 15 | | -0.345156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.057607 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.051032 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.055363 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.050545 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.051219 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.073968 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.066046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043437 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.1836889807 4.9984314281 2 0.2595462688 7.0626132413 3 0.2667002170 7.2572820728 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.956598724242241 @@ 3 2 -106.880741436082374 @@ 3 3 -106.873587487939730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3476 % Double Excitation Contribution (+/-): 0.4278 % / 1.2246 % ||T1||/||T2|| : 7.7148 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 | 13 | | 0.902507 | | 1 3 | 2 1 | 14 | | -0.362064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.031614 | | 3 1 1 1 | 4 7 1 2 | 4 19 | (-) 436 | -0.026370 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.026279 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.039077 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.034193 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.034019 | | 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.026879 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.027618 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.026380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4414 % Double Excitation Contribution (+/-): 0.3894 % / 1.1692 % ||T1||/||T2|| : 7.9473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.889685 | | 3 1 | 2 2 | 7 | | 0.381076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.030391 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025492 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.030462 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025533 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.039681 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.033831 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.025583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4468 % Double Excitation Contribution (+/-): 0.3987 % / 1.1545 % ||T1||/||T2|| : 7.9614 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 | 13 | | 0.329199 | | 1 3 | 2 1 | 14 | | 0.825353 | | 1 3 | 3 1 | 15 | | -0.357543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.028551 | | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025094 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.027442 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.033407 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024925 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.2450756261 6.6688470220 2 0.2462806528 6.7016374677 3 0.3471789316 9.4472192971 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.895212078820919 @@ 4 2 -106.894007052076986 @@ 4 3 -106.793108773317698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8964 % Double Excitation Contribution : 5.1036 % ||T1||/||T2|| : 4.3121 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 | 10 | | 0.636203 | | 2 3 | 2 1 | 11 | | 0.245116 | | 3 2 | 1 1 | 5 | | 0.636203 | | 3 2 | 2 1 | 6 | | 0.245116 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.055604 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.046665 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.048023 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.045365 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.046665 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.045365 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.055604 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.048023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1601 % Double Excitation Contribution : 4.8399 % ||T1||/||T2|| : 4.4342 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 | 10 | | -0.637475 | | 2 3 | 2 1 | 11 | | -0.244742 | | 3 2 | 1 1 | 5 | | 0.637476 | | 3 2 | 2 1 | 6 | | 0.244742 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.054739 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.046816 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.047849 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.045135 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.046816 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.045135 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.054739 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.047849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195100 Printed all double excitations greater than 0.043999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0593 % Double Excitation Contribution : 4.9407 % ||T1||/||T2|| : 4.3863 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 | 10 | | -0.258788 | | 2 3 | 2 1 | 11 | | 0.632410 | | 3 2 | 1 1 | 5 | | -0.258778 | | 3 2 | 2 1 | 6 | | 0.632385 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.048213 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.055561 | | 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.047403 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.045594 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.045596 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.048215 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.055564 | | 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.047405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194997 Printed all double excitations greater than 0.044456 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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 0.2423937227 6.5958687195 2 0.2458243070 6.6892196659 3 0.3464461138 9.4272783102 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.897893982172491 @@ 4 2 -106.894463397908936 @@ 4 3 -106.793841591128199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4507 % Double Excitation Contribution (+/-): 0.3650 % / 1.1843 % ||T1||/||T2|| : 7.9715 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 | 10 | | 0.643004 | | 2 3 | 2 1 | 11 | | 0.256681 | | 3 2 | 1 1 | 5 | | 0.642997 | | 3 2 | 2 1 | 6 | | 0.256666 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.027469 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.027469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3771 % Double Excitation Contribution (+/-): 0.3729 % / 1.2500 % ||T1||/||T2|| : 7.7858 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 | 10 | | 0.647823 | | 2 3 | 2 1 | 11 | | 0.249265 | | 3 2 | 1 1 | 5 | | -0.647770 | | 3 2 | 2 1 | 6 | | -0.249240 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028162 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3289 % Double Excitation Contribution (+/-): 0.4339 % / 1.2373 % ||T1||/||T2|| : 7.6707 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 | 10 | | -0.272435 | | 2 3 | 2 1 | 11 | | 0.637258 | | 3 2 | 1 1 | 5 | | -0.272981 | | 3 2 | 2 1 | 6 | | 0.638594 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.027438 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.027379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025854 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1402877049095110 Iter. 1: Coupled cluster CC3 energy : -107.1449632783169079 Iter. 2: Coupled cluster CC3 energy : -107.1443273179053222 Iter. 3: Coupled cluster CC3 energy : -107.1445240796124949 Iter. 4: Coupled cluster CC3 energy : -107.1446131001573576 Iter. 5: Coupled cluster CC3 energy : -107.1446410821351520 Iter. 6: Coupled cluster CC3 energy : -107.1446395911005141 Iter. 7: Coupled cluster CC3 energy : -107.1446388097333084 Iter. 8: Coupled cluster CC3 energy : -107.1446388506946334 Iter. 9: Coupled cluster CC3 energy : -107.1446387617300502 Iter. 10: Coupled cluster CC3 energy : -107.1446388744133174 Iter. 11: Coupled cluster CC3 energy : -107.1446388964124310 Iter. 12: Coupled cluster CC3 energy : -107.1446388770679334 Iter. 13: Coupled cluster CC3 energy : -107.1446388760419097 CC3 energy converged to within 0.10D-07 is -107.144638876042 Final 2-norm of the CC vector function: 2.61367822D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9290535910 Total RSTAR energy: -107.1402877049 Total CC3 energy: -107.1446388760 +--------------------------------------------+ ! 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: 1334 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= 0.263594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1978794041 5.3845724917 2 0.2433301627 6.6213505476 3 0.2546549654 6.9295141038 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.946759471960490 @@ 1 2 -106.901308713325207 @@ 1 3 -106.889983910665620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2177 % Double Excitation Contribution : 10.7823 % ||T1||/||T2|| : 2.8765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.877054 | | 1 1 | 2 2 | 14 | | -0.308638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.136969 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067536 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.097286 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.076809 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101606 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.097286 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.076809 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9573 % Double Excitation Contribution : 9.0427 % ||T1||/||T2|| : 3.1715 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 | 25 | | -0.620880 | | 2 2 | 2 1 | 26 | | -0.245381 | | 3 3 | 1 1 | 30 | | 0.620880 | | 3 3 | 2 1 | 31 | | 0.245381 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.077324 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.077324 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.067697 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.079782 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085582 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062233 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062233 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.067697 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079782 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.190743 Printed all double excitations greater than 0.060142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8439 % Double Excitation Contribution : 12.1561 % ||T1||/||T2|| : 2.6882 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 | 25 | | 0.628259 | | 2 2 | 2 1 | 26 | | 0.193442 | | 3 3 | 1 1 | 30 | | 0.628259 | | 3 3 | 2 1 | 31 | | 0.193442 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.076439 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.076439 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.072200 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.079664 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084289 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.137981 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074414 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.073017 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074414 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.073017 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.072200 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079664 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.187450 Printed all double excitations greater than 0.069731 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= 0.254655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197955 5.386628 2 0.243366 6.622335 3 0.254759 6.932342 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= 0.254759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197954 5.386610 2 0.243366 6.622329 3 0.254758 6.932316 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.889880940152182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2827 % Double Excitation Contribution : 10.7173 % ||T1||/||T2|| : 2.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.877363 | | 1 1 | 2 2 | 14 | | -0.308738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.136586 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067577 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.096723 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.076456 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101315 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.096723 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.076456 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.188979 Printed all double excitations greater than 0.065474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9944 % Double Excitation Contribution : 9.0056 % ||T1||/||T2|| : 3.1787 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 | 25 | | -0.621009 | | 2 2 | 2 1 | 26 | | -0.245422 | | 3 3 | 1 1 | 30 | | 0.621009 | | 3 3 | 2 1 | 31 | | 0.245422 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.077102 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.077102 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.067451 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.079548 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085433 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062078 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062078 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.067451 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079548 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.190782 Printed all double excitations greater than 0.060019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9230 % Double Excitation Contribution : 12.0770 % ||T1||/||T2|| : 2.6982 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 | 25 | | 0.628542 | | 2 2 | 2 1 | 26 | | 0.193497 | | 3 3 | 1 1 | 30 | | 0.628542 | | 3 3 | 2 1 | 31 | | 0.193497 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.076157 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.076157 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.071894 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.079359 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084105 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.137241 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074058 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072808 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074058 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072808 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.071894 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079359 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.187535 Printed all double excitations greater than 0.069504 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= 0.243366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198059 5.389473 2 0.243415 6.623647 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.901224329966425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3618 % Double Excitation Contribution : 10.6382 % ||T1||/||T2|| : 2.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.877734 | | 1 1 | 2 2 | 14 | | -0.308949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.136125 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067640 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.096049 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.076010 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.100949 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.096049 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.076010 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.100949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.189063 Printed all double excitations greater than 0.065232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0403 % Double Excitation Contribution : 8.9597 % ||T1||/||T2|| : 3.1876 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 | 25 | | -0.621170 | | 2 2 | 2 1 | 26 | | -0.245468 | | 3 3 | 1 1 | 30 | | 0.621170 | | 3 3 | 2 1 | 31 | | 0.245468 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.076825 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | -0.076825 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.067154 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.079251 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085251 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061887 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061887 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.067154 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079251 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.190830 Printed all double excitations greater than 0.059866 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198433 5.399639 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198431 5.399586 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.946207751399058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6631 % Double Excitation Contribution : 10.3369 % ||T1||/||T2|| : 2.9452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.878877 | | 1 1 | 2 2 | 14 | | -0.310270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.134295 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067813 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.093410 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.074297 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.099524 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.093410 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.074297 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.099524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.189381 Printed all double excitations greater than 0.064302 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.242398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1950379330 5.3072521309 2 0.2380284823 6.4770844855 3 0.2419415459 6.5835643612 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.949600943023313 @@ 1 2 -106.906610393717159 @@ 1 3 -106.902697330166177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9686 % Double Excitation Contribution (+/-): 1.5343 % / 2.4971 % ||T1||/||T2|| : 4.8791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.894729 | | 1 1 | 2 2 | 14 | | -0.336089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.061472 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.047852 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.047965 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047268 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051171 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.047852 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.047965 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047268 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8295 % Double Excitation Contribution (+/-): 1.5614 % / 1.6091 % ||T1||/||T2|| : 5.5264 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 | 25 | | 0.627791 | | 2 2 | 2 1 | 26 | | 0.264617 | | 3 3 | 1 1 | 30 | | 0.627791 | | 3 3 | 2 1 | 31 | | 0.264617 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (+) 316 | -0.036530 | | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | 0.037717 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (+) 451 | -0.036530 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037717 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.060856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6836 % Double Excitation Contribution (+/-): 0.8333 % / 2.4832 % ||T1||/||T2|| : 5.3993 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 | 25 | | -0.636488 | | 2 2 | 2 1 | 26 | | -0.257303 | | 3 3 | 1 1 | 30 | | 0.636488 | | 3 3 | 2 1 | 31 | | 0.257303 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.039297 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.039297 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.064766 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.037615 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037984 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.037615 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036422 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= 0.241942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195034 5.307136 2 0.238025 6.476980 3 0.241938 6.583461 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.902701129203066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9686 % Double Excitation Contribution (+/-): 1.5343 % / 2.4971 % ||T1||/||T2|| : 4.8791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.894729 | | 1 1 | 2 2 | 14 | | -0.336088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.061472 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.047852 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.047965 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047268 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051171 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.047852 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.047965 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047268 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8295 % Double Excitation Contribution (+/-): 1.5614 % / 1.6091 % ||T1||/||T2|| : 5.5264 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 | 25 | | 0.627791 | | 2 2 | 2 1 | 26 | | 0.264618 | | 3 3 | 1 1 | 30 | | 0.627791 | | 3 3 | 2 1 | 31 | | 0.264618 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (+) 316 | -0.036530 | | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | 0.037717 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (+) 451 | -0.036530 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037717 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.060856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6836 % Double Excitation Contribution (+/-): 0.8333 % / 2.4832 % ||T1||/||T2|| : 5.3993 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 | 25 | | -0.636488 | | 2 2 | 2 1 | 26 | | -0.257303 | | 3 3 | 1 1 | 30 | | 0.636488 | | 3 3 | 2 1 | 31 | | 0.257303 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.039297 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.039297 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.064766 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.037615 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.037984 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.037615 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.037984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036422 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= 0.238025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195078 5.308342 2 0.238057 6.477858 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.906581963466152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9814 % Double Excitation Contribution (+/-): 1.5288 % / 2.4898 % ||T1||/||T2|| : 4.8871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.894799 | | 1 1 | 2 2 | 14 | | -0.336087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.061371 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.047727 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.047842 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047200 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051104 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.047727 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.047842 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047200 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8373 % Double Excitation Contribution (+/-): 1.5569 % / 1.6058 % ||T1||/||T2|| : 5.5334 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 | 25 | | 0.627839 | | 2 2 | 2 1 | 26 | | 0.264567 | | 3 3 | 1 1 | 30 | | 0.627839 | | 3 3 | 2 1 | 31 | | 0.264567 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (+) 316 | -0.036478 | | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | 0.037669 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (+) 451 | -0.036478 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037669 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.060718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035568 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195332 5.315246 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195334 5.315309 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.949304874815766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1065 % Double Excitation Contribution (+/-): 1.4691 % / 2.4245 % ||T1||/||T2|| : 4.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.895081 | | 1 1 | 2 2 | 14 | | -0.336824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.060557 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.046354 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.046651 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046451 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.050413 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.046354 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.046651 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046451 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.050413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039464 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.271903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811838494 4.9302633398 2 0.2599541505 7.0737122665 3 0.2712855720 7.3820559306 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.963455026598524 @@ 2 2 -106.884684725533234 @@ 2 3 -106.873353304030303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0569 % Double Excitation Contribution : 10.9431 % ||T1||/||T2|| : 2.8527 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 | 11 | | 0.873711 | | 1 2 | 2 1 | 12 | | -0.312985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.102875 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.083813 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116727 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067072 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.098303 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.118730 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.078326 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.188740 Printed all double excitations greater than 0.066161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2387 % Double Excitation Contribution : 9.7613 % ||T1||/||T2|| : 3.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.868304 | | 2 1 | 2 2 | 7 | | 0.361883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.093177 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071704 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096317 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.089788 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.069792 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.094433 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.121303 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.066845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189988 Printed all double excitations greater than 0.062486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4427 % Double Excitation Contribution : 9.5573 % ||T1||/||T2|| : 3.0762 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 | 11 | | 0.276967 | | 1 2 | 2 1 | 12 | | 0.826478 | | 1 2 | 3 1 | 13 | | -0.333236 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.095910 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.091278 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.070629 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.103993 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065283 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.082669 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.063339 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.086163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190203 Printed all double excitations greater than 0.061830 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= 0.271286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181189 4.930395 2 0.259957 7.073789 3 0.271288 7.382114 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.873351181026095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0569 % Double Excitation Contribution : 10.9431 % ||T1||/||T2|| : 2.8527 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 | 11 | | 0.873708 | | 1 2 | 2 1 | 12 | | -0.312993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.102875 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.083813 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116727 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067072 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.098303 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.118729 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.078326 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.188740 Printed all double excitations greater than 0.066161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2387 % Double Excitation Contribution : 9.7613 % ||T1||/||T2|| : 3.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.868304 | | 2 1 | 2 2 | 7 | | 0.361883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.093177 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071704 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096317 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.089788 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.069792 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.094433 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.121303 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.066845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189988 Printed all double excitations greater than 0.062486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4427 % Double Excitation Contribution : 9.5573 % ||T1||/||T2|| : 3.0762 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 | 11 | | 0.276974 | | 1 2 | 2 1 | 12 | | 0.826475 | | 1 2 | 3 1 | 13 | | -0.333237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.095910 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.091278 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.070629 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.103992 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065283 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.082669 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.063339 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.086162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190203 Printed all double excitations greater than 0.061830 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= 0.259957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181274 4.932720 2 0.260008 7.075189 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.884630451086821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1368 % Double Excitation Contribution : 10.8632 % ||T1||/||T2|| : 2.8645 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 | 11 | | 0.874111 | | 1 2 | 2 1 | 12 | | -0.313121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.102304 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.083429 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116385 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067124 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.097604 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.118214 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.077868 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.188825 Printed all double excitations greater than 0.065919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2980 % Double Excitation Contribution : 9.7020 % ||T1||/||T2|| : 3.0508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.868588 | | 2 1 | 2 2 | 7 | | 0.362003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.092682 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071354 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096024 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.089237 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.069423 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.094137 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.120938 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.066871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062296 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181839 4.948097 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181836 4.948008 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.962802912501402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6155 % Double Excitation Contribution : 10.3845 % ||T1||/||T2|| : 2.9376 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 | 11 | | 0.876216 | | 1 2 | 2 1 | 12 | | -0.314687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.098848 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.081126 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114307 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067386 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.093298 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.115036 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.075008 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.099942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189331 Printed all double excitations greater than 0.064450 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.266700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1800201927 4.8985986295 2 0.2585058071 7.0343008363 3 0.2667065531 7.2574544877 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.964618683329434 @@ 2 2 -106.886133068986751 @@ 2 3 -106.877932322943337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9179 % Double Excitation Contribution (+/-): 1.2449 % / 2.8372 % ||T1||/||T2|| : 4.8474 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 | 11 | | 0.897229 | | 1 2 | 2 1 | 12 | | -0.343371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.051780 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042147 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059133 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.048064 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.050269 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.060383 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047679 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052651 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.053138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195875 Printed all double excitations greater than 0.040408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5432 % Double Excitation Contribution (+/-): 0.9961 % / 2.4607 % ||T1||/||T2|| : 5.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.884472 | | 2 1 | 2 2 | 7 | | 0.382725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.043685 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040109 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047904 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.043606 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.045447 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043701 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047983 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.061128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4887 % Double Excitation Contribution (+/-): 1.0848 % / 2.4265 % ||T1||/||T2|| : 5.2421 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 | 11 | | 0.303740 | | 1 2 | 2 1 | 12 | | 0.828126 | | 1 2 | 3 1 | 13 | | -0.351629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.048277 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.042591 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.048783 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.041448 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.043387 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.041671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 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= 0.266707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180020 4.898600 2 0.258506 7.034302 3 0.266707 7.257456 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.877932266384121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9179 % Double Excitation Contribution (+/-): 1.2449 % / 2.8372 % ||T1||/||T2|| : 4.8474 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 | 11 | | 0.897229 | | 1 2 | 2 1 | 12 | | -0.343371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.051780 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042147 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059133 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.048064 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.050269 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.060383 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047679 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052651 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.053138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195875 Printed all double excitations greater than 0.040408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5432 % Double Excitation Contribution (+/-): 0.9961 % / 2.4607 % ||T1||/||T2|| : 5.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.884472 | | 2 1 | 2 2 | 7 | | 0.382725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.043685 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040109 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047904 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.043606 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.045447 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043701 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047983 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.061128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4887 % Double Excitation Contribution (+/-): 1.0848 % / 2.4265 % ||T1||/||T2|| : 5.2421 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 | 11 | | 0.303740 | | 1 2 | 2 1 | 12 | | 0.828126 | | 1 2 | 3 1 | 13 | | -0.351629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.048277 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.042591 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.048783 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.041448 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.043387 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.041671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 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= 0.258506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180076 4.900112 2 0.258530 7.034961 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.886108820310923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9425 % Double Excitation Contribution (+/-): 1.2362 % / 2.8213 % ||T1||/||T2|| : 4.8627 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 | 11 | | 0.897339 | | 1 2 | 2 1 | 12 | | -0.343430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.051558 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.041993 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059006 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.047783 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.050015 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.060190 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047534 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052510 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.052940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195900 Printed all double excitations greater than 0.040287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5603 % Double Excitation Contribution (+/-): 0.9904 % / 2.4493 % ||T1||/||T2|| : 5.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.884586 | | 2 1 | 2 2 | 7 | | 0.382670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.043481 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040001 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047790 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.043393 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.045252 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043585 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047875 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.060989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.037093 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180580 4.913838 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180585 4.913960 Converged root to diff. -0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.964054147962798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1574 % Double Excitation Contribution (+/-): 1.1594 % / 2.6833 % ||T1||/||T2|| : 5.0024 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 | 11 | | 0.897933 | | 1 2 | 2 1 | 12 | | -0.344740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.049589 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.040644 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057852 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.045267 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.047805 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.058443 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.046165 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051235 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.051200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039205 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.271903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811838494 4.9302633398 2 0.2599541505 7.0737122665 3 0.2712855720 7.3820559306 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.963455026598524 @@ 3 2 -106.884684725533234 @@ 3 3 -106.873353304030303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0569 % Double Excitation Contribution : 10.9431 % ||T1||/||T2|| : 2.8527 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 | 13 | | 0.873711 | | 1 3 | 2 1 | 14 | | -0.312985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.098303 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.078326 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102710 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.102875 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.083813 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116727 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067072 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.118730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.188740 Printed all double excitations greater than 0.066161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2387 % Double Excitation Contribution : 9.7613 % ||T1||/||T2|| : 3.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.868304 | | 3 1 | 2 2 | 7 | | 0.361883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.089788 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.069792 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.094433 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.093177 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071704 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096317 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.121303 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.066845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189988 Printed all double excitations greater than 0.062486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4427 % Double Excitation Contribution : 9.5573 % ||T1||/||T2|| : 3.0762 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 | 13 | | 0.276967 | | 1 3 | 2 1 | 14 | | 0.826478 | | 1 3 | 3 1 | 15 | | -0.333236 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.095910 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.082669 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.063339 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.086163 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.091278 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.070629 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.103993 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190203 Printed all double excitations greater than 0.061830 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= 0.271286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181189 4.930395 2 0.259957 7.073789 3 0.271288 7.382114 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.873351181026095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0569 % Double Excitation Contribution : 10.9431 % ||T1||/||T2|| : 2.8527 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 | 13 | | 0.873708 | | 1 3 | 2 1 | 14 | | -0.312993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.098303 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.078326 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102710 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.102875 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.083813 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116727 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067072 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.118729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.188740 Printed all double excitations greater than 0.066161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2387 % Double Excitation Contribution : 9.7613 % ||T1||/||T2|| : 3.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.868304 | | 3 1 | 2 2 | 7 | | 0.361883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.089788 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.069792 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.094433 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.093177 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071704 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096317 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.121303 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.066845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189988 Printed all double excitations greater than 0.062486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4427 % Double Excitation Contribution : 9.5573 % ||T1||/||T2|| : 3.0762 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 | 13 | | 0.276974 | | 1 3 | 2 1 | 14 | | 0.826475 | | 1 3 | 3 1 | 15 | | -0.333237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.095910 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.082669 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.063339 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.086162 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.091278 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.070629 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.103992 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190203 Printed all double excitations greater than 0.061830 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= 0.259957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181274 4.932720 2 0.260008 7.075189 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.884630451086807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1368 % Double Excitation Contribution : 10.8632 % ||T1||/||T2|| : 2.8645 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 | 13 | | 0.874111 | | 1 3 | 2 1 | 14 | | -0.313121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.097604 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.077868 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102337 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.102304 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.083429 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116385 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067124 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.118214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.188825 Printed all double excitations greater than 0.065919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2980 % Double Excitation Contribution : 9.7020 % ||T1||/||T2|| : 3.0508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.868588 | | 3 1 | 2 2 | 7 | | 0.362003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.089237 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.069423 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.094137 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.092682 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071354 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096024 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.120938 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.066871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062296 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181839 4.948097 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181836 4.948008 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.962802912501402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6155 % Double Excitation Contribution : 10.3845 % ||T1||/||T2|| : 2.9376 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 | 13 | | 0.876216 | | 1 3 | 2 1 | 14 | | -0.314687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.093298 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.075008 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.099942 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.098848 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.081126 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114307 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067386 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.115036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189331 Printed all double excitations greater than 0.064450 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.266700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1800201927 4.8985986295 2 0.2585058071 7.0343008363 3 0.2667065531 7.2574544877 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.964618683329434 @@ 3 2 -106.886133068986751 @@ 3 3 -106.877932322943337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9179 % Double Excitation Contribution (+/-): 1.2449 % / 2.8372 % ||T1||/||T2|| : 4.8474 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 | 13 | | 0.897229 | | 1 3 | 2 1 | 14 | | -0.343371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.050269 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052651 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.051780 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042147 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059133 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.060383 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.053138 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.048064 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195875 Printed all double excitations greater than 0.040408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5432 % Double Excitation Contribution (+/-): 0.9961 % / 2.4607 % ||T1||/||T2|| : 5.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.884472 | | 3 1 | 2 2 | 7 | | 0.382725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.045447 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047983 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.043685 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040109 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047904 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.061128 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.043606 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4887 % Double Excitation Contribution (+/-): 1.0848 % / 2.4265 % ||T1||/||T2|| : 5.2421 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 | 13 | | 0.303740 | | 1 3 | 2 1 | 14 | | 0.828126 | | 1 3 | 3 1 | 15 | | -0.351629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.048277 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.041448 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.043387 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.042591 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.048783 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.041671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 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= 0.266707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180020 4.898600 2 0.258506 7.034302 3 0.266707 7.257456 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.877932266384121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9179 % Double Excitation Contribution (+/-): 1.2449 % / 2.8372 % ||T1||/||T2|| : 4.8474 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 | 13 | | 0.897229 | | 1 3 | 2 1 | 14 | | -0.343371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.050269 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052651 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.051780 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042147 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059133 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.060383 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.053138 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.048064 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195875 Printed all double excitations greater than 0.040408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5432 % Double Excitation Contribution (+/-): 0.9961 % / 2.4607 % ||T1||/||T2|| : 5.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.884472 | | 3 1 | 2 2 | 7 | | 0.382725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.045447 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047983 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.043685 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040109 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047904 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.061128 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.043606 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4887 % Double Excitation Contribution (+/-): 1.0848 % / 2.4265 % ||T1||/||T2|| : 5.2421 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 | 13 | | 0.303740 | | 1 3 | 2 1 | 14 | | 0.828126 | | 1 3 | 3 1 | 15 | | -0.351629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.048277 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.041448 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.043387 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.042591 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.048783 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.041671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037477 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= 0.258506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180076 4.900112 2 0.258530 7.034961 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.886108820310923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9425 % Double Excitation Contribution (+/-): 1.2362 % / 2.8213 % ||T1||/||T2|| : 4.8627 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 | 13 | | 0.897339 | | 1 3 | 2 1 | 14 | | -0.343430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.050015 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052510 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.051558 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.041993 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059006 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.060190 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.052940 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.047783 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195900 Printed all double excitations greater than 0.040287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5603 % Double Excitation Contribution (+/-): 0.9904 % / 2.4493 % ||T1||/||T2|| : 5.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.884586 | | 3 1 | 2 2 | 7 | | 0.382670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.045252 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.047875 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.043481 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040001 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.047790 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.060989 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.043393 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.037093 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180580 4.913838 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180585 4.913960 Converged root to diff. -0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.964054147962798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1574 % Double Excitation Contribution (+/-): 1.1594 % / 2.6833 % ||T1||/||T2|| : 5.0024 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 | 13 | | 0.897933 | | 1 3 | 2 1 | 14 | | -0.344740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.047805 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051235 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.049589 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.040644 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057852 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.058443 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.051200 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.045267 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.046165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039205 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.347179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2429182933 6.6101430102 2 0.2444421329 6.6516087941 3 0.3438277201 9.3560281930 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.901720582758230 @@ 4 2 -106.900196743189582 @@ 4 3 -106.800811155968574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5825 % Double Excitation Contribution : 10.4175 % ||T1||/||T2|| : 2.9325 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 | 10 | | 0.616089 | | 2 3 | 2 1 | 11 | | 0.243765 | | 3 2 | 1 1 | 5 | | 0.616089 | | 3 2 | 2 1 | 6 | | 0.243765 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.070632 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079462 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.068857 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.079141 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.068857 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070482 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.079141 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070482 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.070632 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.189296 Printed all double excitations greater than 0.064552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7687 % Double Excitation Contribution : 10.2313 % ||T1||/||T2|| : 2.9621 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 | 10 | | -0.617602 | | 2 3 | 2 1 | 11 | | -0.242334 | | 3 2 | 1 1 | 5 | | 0.617605 | | 3 2 | 2 1 | 6 | | 0.242335 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.069044 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079003 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.069044 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.079165 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.069044 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070651 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.079165 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070650 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.069044 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.189493 Printed all double excitations greater than 0.063973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6482 % Double Excitation Contribution : 10.3518 % ||T1||/||T2|| : 2.9428 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 | 10 | | -0.252841 | | 2 3 | 2 1 | 11 | | 0.613803 | | 3 2 | 1 1 | 5 | | -0.252831 | | 3 2 | 2 1 | 6 | | 0.613778 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.079509 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078897 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.070198 | | 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.066773 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.070201 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.079513 | | 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.066776 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.189365 Printed all double excitations greater than 0.064348 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= 0.343828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242935 6.610611 2 0.244461 6.652113 3 0.343850 9.356643 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.800788562373356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6016 % Double Excitation Contribution : 10.3984 % ||T1||/||T2|| : 2.9355 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 | 10 | | 0.616162 | | 2 3 | 2 1 | 11 | | 0.243778 | | 3 2 | 1 1 | 5 | | 0.616161 | | 3 2 | 2 1 | 6 | | 0.243778 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.070535 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079401 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.068744 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.079048 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.068744 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070416 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.079048 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070416 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.070535 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.189316 Printed all double excitations greater than 0.064493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7884 % Double Excitation Contribution : 10.2116 % ||T1||/||T2|| : 2.9653 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 | 10 | | -0.617653 | | 2 3 | 2 1 | 11 | | -0.242412 | | 3 2 | 1 1 | 5 | | 0.617654 | | 3 2 | 2 1 | 6 | | 0.242412 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.068929 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078941 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.068929 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.079063 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.068929 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070585 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.079063 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070585 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.068929 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.189513 Printed all double excitations greater than 0.063911 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 : 89.6679 % Double Excitation Contribution : 10.3321 % ||T1||/||T2|| : 2.9459 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 | 10 | | -0.252881 | | 2 3 | 2 1 | 11 | | 0.613866 | | 3 2 | 1 1 | 5 | | -0.252872 | | 3 2 | 2 1 | 6 | | 0.613841 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.079423 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078844 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.070139 | | 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.066675 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.070142 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.079426 | | 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.066678 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.189386 Printed all double excitations greater than 0.064287 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= 0.244461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243415 6.623670 2 0.244911 6.664377 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= 0.244911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243413 6.623612 2 0.244909 6.664321 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.899729564214908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1129 % Double Excitation Contribution : 9.8871 % ||T1||/||T2|| : 3.0190 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 | 10 | | 0.618029 | | 2 3 | 2 1 | 11 | | 0.244153 | | 3 2 | 1 1 | 5 | | 0.618029 | | 3 2 | 2 1 | 6 | | 0.244153 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.067921 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077794 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.065791 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.076462 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.065791 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068642 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.076462 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068642 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.067921 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.189856 Printed all double excitations greater than 0.062887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3164 % Double Excitation Contribution : 9.6836 % ||T1||/||T2|| : 3.0540 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 | 10 | | -0.619489 | | 2 3 | 2 1 | 11 | | -0.242972 | | 3 2 | 1 1 | 5 | | 0.619489 | | 3 2 | 2 1 | 6 | | 0.242972 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.065871 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077299 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.065871 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.076492 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.065871 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068779 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.076492 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068779 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.065871 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190070 Printed all double excitations greater than 0.062237 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243417 6.623712 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.901221933679125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1176 % Double Excitation Contribution : 9.8824 % ||T1||/||T2|| : 3.0198 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 | 10 | | 0.618034 | | 2 3 | 2 1 | 11 | | 0.244174 | | 3 2 | 1 1 | 5 | | 0.618034 | | 3 2 | 2 1 | 6 | | 0.244174 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.067872 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077780 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.065755 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.076436 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.065755 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068627 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.076436 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068627 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.067872 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.189861 Printed all double excitations greater than 0.062873 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.346446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2415446925 6.5727654306 2 0.2442139030 6.6453983427 3 0.3434678163 9.3462347122 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.903094183575988 @@ 4 2 -106.900424973087880 @@ 4 3 -106.801171059775626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4634 % Double Excitation Contribution (+/-): 0.8936 % / 2.6431 % ||T1||/||T2|| : 5.2226 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 | 10 | | 0.635781 | | 2 3 | 2 1 | 11 | | 0.257055 | | 3 2 | 1 1 | 5 | | 0.635819 | | 3 2 | 2 1 | 6 | | 0.257064 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040552 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.037694 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.040723 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | -0.037692 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.040720 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196432 Printed all double excitations greater than 0.037612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3555 % Double Excitation Contribution (+/-): 0.9243 % / 2.7202 % ||T1||/||T2|| : 5.1419 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 | 10 | | 0.639716 | | 2 3 | 2 1 | 11 | | 0.251051 | | 3 2 | 1 1 | 5 | | -0.639715 | | 3 2 | 2 1 | 6 | | -0.251050 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041271 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.041119 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.041119 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196322 Printed all double excitations greater than 0.038181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0095 % Double Excitation Contribution (+/-): 1.2581 % / 2.7324 % ||T1||/||T2|| : 4.9050 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 | 10 | | -0.266676 | | 2 3 | 2 1 | 11 | | 0.631265 | | 3 2 | 1 1 | 5 | | -0.267192 | | 3 2 | 2 1 | 6 | | 0.632538 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | 0.041239 | | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.040169 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.042728 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.042641 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.041155 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.040088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195969 Printed all double excitations greater than 0.039952 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= 0.343468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241565 6.573305 2 0.244242 6.646156 3 0.343496 9.347010 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.801142580962676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4701 % Double Excitation Contribution (+/-): 0.8917 % / 2.6381 % ||T1||/||T2|| : 5.2278 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 | 10 | | 0.635823 | | 2 3 | 2 1 | 11 | | 0.257086 | | 3 2 | 1 1 | 5 | | 0.635816 | | 3 2 | 2 1 | 6 | | 0.257079 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040520 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.037647 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.040676 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | -0.037647 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.040677 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3626 % Double Excitation Contribution (+/-): 0.9224 % / 2.7151 % ||T1||/||T2|| : 5.1470 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 | 10 | | 0.639723 | | 2 3 | 2 1 | 11 | | 0.251078 | | 3 2 | 1 1 | 5 | | -0.639736 | | 3 2 | 2 1 | 6 | | -0.251086 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041238 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.041078 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.041077 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0176 % Double Excitation Contribution (+/-): 1.2551 % / 2.7273 % ||T1||/||T2|| : 4.9102 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 | 10 | | -0.266724 | | 2 3 | 2 1 | 11 | | 0.631280 | | 3 2 | 1 1 | 5 | | -0.267243 | | 3 2 | 2 1 | 6 | | 0.632547 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | 0.041198 | | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.040142 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.042660 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.042574 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.041116 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.040061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195977 Printed all double excitations greater than 0.039912 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= 0.244242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241939 6.583494 2 0.244676 6.657984 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= 0.244676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241943 6.583593 2 0.244680 6.658081 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.899958880930029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6801 % Double Excitation Contribution (+/-): 0.8341 % / 2.4858 % ||T1||/||T2|| : 5.3965 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 | 10 | | 0.636524 | | 2 3 | 2 1 | 11 | | 0.257209 | | 3 2 | 1 1 | 5 | | 0.636523 | | 3 2 | 2 1 | 6 | | 0.257207 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039603 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.039324 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.039324 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196652 Printed all double excitations greater than 0.036441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5736 % Double Excitation Contribution (+/-): 0.8620 % / 2.5645 % ||T1||/||T2|| : 5.3089 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 | 10 | | 0.640438 | | 2 3 | 2 1 | 11 | | 0.251237 | | 3 2 | 1 1 | 5 | | -0.640442 | | 3 2 | 2 1 | 6 | | -0.251239 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.040312 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.039687 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.039686 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196544 Printed all double excitations greater than 0.037021 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241944 6.583634 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.902694759729187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6841 % Double Excitation Contribution (+/-): 0.8330 % / 2.4829 % ||T1||/||T2|| : 5.3998 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 | 10 | | 0.636539 | | 2 3 | 2 1 | 11 | | 0.257211 | | 3 2 | 1 1 | 5 | | 0.636538 | | 3 2 | 2 1 | 6 | | 0.257209 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039577 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.039295 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.039296 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036419 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9290535910 Total MP2 energy: -107.1407554102 Total CC2 energy: -107.1464090590 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1622935 | 4.41623 | 35619.303 | 90.86 | | ^1A1 | 2 | 0.2111227 | 5.74494 | 46336.081 | 91.84 | | ^1A1 | 3 | 0.2147349 | 5.84323 | 47128.865 | 89.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1608656 | 4.37738 | 35305.919 | 96.53 | | ^3A1 | 2 | 0.2076984 | 5.65176 | 45584.520 | 97.09 | | ^3A1 | 3 | 0.2107787 | 5.73558 | 46260.584 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1460330 | 3.97376 | 32050.541 | 90.47 | | ^1B1 | 2 | 0.2279608 | 6.20313 | 50031.606 | 91.20 | | ^1B1 | 3 | 0.2381484 | 6.48035 | 52267.535 | 91.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1458463 | 3.96868 | 32009.569 | 96.51 | | ^3B1 | 2 | 0.2271774 | 6.18181 | 49859.672 | 96.85 | | ^3B1 | 3 | 0.2342992 | 6.37560 | 51422.721 | 96.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1460330 | 3.97376 | 32050.541 | 90.47 | | ^1B2 | 2 | 0.2279608 | 6.20313 | 50031.606 | 91.20 | | ^1B2 | 3 | 0.2381484 | 6.48035 | 52267.535 | 91.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1458463 | 3.96868 | 32009.569 | 96.51 | | ^3B2 | 2 | 0.2271774 | 6.18181 | 49859.672 | 96.85 | | ^3B2 | 3 | 0.2342992 | 6.37560 | 51422.721 | 96.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2111234 | 5.74496 | 46336.229 | 90.75 | | ^1A2 | 2 | 0.2128508 | 5.79197 | 46715.353 | 91.21 | | ^1A2 | 3 | 0.3080975 | 8.38376 | 67619.585 | 90.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2107789 | 5.73559 | 46260.628 | 96.92 | | ^3A2 | 2 | 0.2123510 | 5.77837 | 46605.661 | 96.75 | | ^3A2 | 3 | 0.3081536 | 8.38529 | 67631.897 | 96.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9841155695 2 ^1A1 -106.9352863363 3 ^1A1 -106.9316741478 1 ^3A1 -106.9855434531 2 ^3A1 -106.9387107036 3 ^3A1 -106.9356303292 1 ^1B1 -107.0003760490 2 ^1B1 -106.9184482855 3 ^1B1 -106.9082606460 1 ^3B1 -107.0005627316 2 ^3B1 -106.9192316771 3 ^3B1 -106.9121099022 1 ^1B2 -107.0003760490 2 ^1B2 -106.9184482855 3 ^1B2 -106.9082606460 1 ^3B2 -107.0005627316 2 ^3B2 -106.9192316771 3 ^3B2 -106.9121099022 1 ^1A2 -106.9352856616 2 ^1A2 -106.9335582459 3 ^1A2 -106.8383115586 1 ^3A2 -106.9356301249 2 ^3A2 -106.9340580404 3 ^3A2 -106.8382554575 Total SCF energy: -106.9290535910 Total RSTAR energy: -107.1464090590 Total CCSD energy: -107.1402877049 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2035185 | 5.53802 | 44667.148 | 95.19 | | ^1A1 | 2 | 0.2450764 | 6.66887 | 53788.056 | 95.25 | | ^1A1 | 3 | 0.2635945 | 7.17277 | 57852.298 | 95.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1984223 | 5.39935 | 43548.658 | 98.40 | | ^3A1 | 2 | 0.2376224 | 6.46603 | 52152.092 | 98.53 | | ^3A1 | 3 | 0.2423981 | 6.59599 | 53200.240 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1859471 | 5.05988 | 40810.662 | 94.99 | | ^1B1 | 2 | 0.2620627 | 7.13109 | 57516.121 | 95.12 | | ^1B1 | 3 | 0.2719026 | 7.39885 | 59675.727 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1836890 | 4.99843 | 40315.071 | 98.35 | | ^3B1 | 2 | 0.2595463 | 7.06261 | 56963.821 | 98.44 | | ^3B1 | 3 | 0.2667002 | 7.25728 | 58533.931 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1859471 | 5.05988 | 40810.662 | 94.99 | | ^1B2 | 2 | 0.2620627 | 7.13109 | 57516.121 | 95.12 | | ^1B2 | 3 | 0.2719026 | 7.39885 | 59675.727 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1836890 | 4.99843 | 40315.071 | 98.35 | | ^3B2 | 2 | 0.2595463 | 7.06261 | 56963.821 | 98.44 | | ^3B2 | 3 | 0.2667002 | 7.25728 | 58533.931 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2450756 | 6.66885 | 53787.882 | 94.90 | | ^1A2 | 2 | 0.2462807 | 6.70164 | 54052.355 | 95.16 | | ^1A2 | 3 | 0.3471789 | 9.44722 | 76196.967 | 95.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2423937 | 6.59587 | 53199.272 | 98.45 | | ^3A2 | 2 | 0.2458243 | 6.68922 | 53952.199 | 98.38 | | ^3A2 | 3 | 0.3464461 | 9.42728 | 76036.132 | 98.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9367692001 2 ^1A1 -106.8952112877 3 ^1A1 -106.8766932356 1 ^3A1 -106.9418654156 2 ^3A1 -106.9026652877 3 ^3A1 -106.8978895743 1 ^1B1 -106.9543406474 2 ^1B1 -106.8782249709 3 ^1B1 -106.8683850825 1 ^3B1 -106.9565987242 2 ^3B1 -106.8807414361 3 ^3B1 -106.8735874879 1 ^1B2 -106.9543406474 2 ^1B2 -106.8782249709 3 ^1B2 -106.8683850825 1 ^3B2 -106.9565987242 2 ^3B2 -106.8807414361 3 ^3B2 -106.8735874879 1 ^1A2 -106.8952120788 2 ^1A2 -106.8940070521 3 ^1A2 -106.7931087733 1 ^3A2 -106.8978939822 2 ^3A2 -106.8944633979 3 ^3A2 -106.7938415911 Total SCF energy: -106.9290535910 Total RSTAR energy: -107.1402877049 Total CC3 energy: -107.1446388760 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1984311 | 5.39959 | 43550.598 | 89.66 | | ^1A1 | 2 | 0.2434145 | 6.62365 | 53423.317 | 91.04 | | ^1A1 | 3 | 0.2547579 | 6.93232 | 55912.904 | 87.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1953340 | 5.31531 | 42870.858 | 96.11 | | ^3A1 | 2 | 0.2380569 | 6.47786 | 52247.453 | 96.84 | | ^3A1 | 3 | 0.2419377 | 6.58346 | 53099.197 | 96.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1818360 | 4.94801 | 39908.381 | 89.62 | | ^1B1 | 2 | 0.2600084 | 7.07519 | 57065.253 | 90.30 | | ^1B1 | 3 | 0.2712877 | 7.38211 | 59540.766 | 90.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1805847 | 4.91396 | 39633.766 | 96.16 | | ^3B1 | 2 | 0.2585301 | 7.03496 | 56740.788 | 96.56 | | ^3B1 | 3 | 0.2667066 | 7.25746 | 58535.334 | 96.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1818360 | 4.94801 | 39908.381 | 89.62 | | ^1B2 | 2 | 0.2600084 | 7.07519 | 57065.253 | 90.30 | | ^1B2 | 3 | 0.2712877 | 7.38211 | 59540.766 | 90.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1805847 | 4.91396 | 39633.766 | 96.16 | | ^3B2 | 2 | 0.2585301 | 7.03496 | 56740.788 | 96.56 | | ^3B2 | 3 | 0.2667066 | 7.25746 | 58535.334 | 96.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2434169 | 6.62371 | 53423.843 | 90.12 | | ^1A2 | 2 | 0.2449093 | 6.66432 | 53751.380 | 90.32 | | ^1A2 | 3 | 0.3438503 | 9.35664 | 75466.420 | 89.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2419441 | 6.58363 | 53100.595 | 96.68 | | ^3A2 | 2 | 0.2446800 | 6.65808 | 53701.051 | 96.57 | | ^3A2 | 3 | 0.3434963 | 9.34701 | 75388.722 | 96.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9462077514 2 ^1A1 -106.9012243300 3 ^1A1 -106.8898809402 1 ^3A1 -106.9493048748 2 ^3A1 -106.9065819635 3 ^3A1 -106.9027011292 1 ^1B1 -106.9628029125 2 ^1B1 -106.8846304511 3 ^1B1 -106.8733511810 1 ^3B1 -106.9640541480 2 ^3B1 -106.8861088203 3 ^3B1 -106.8779322664 1 ^1B2 -106.9628029125 2 ^1B2 -106.8846304511 3 ^1B2 -106.8733511810 1 ^3B2 -106.9640541480 2 ^3B2 -106.8861088203 3 ^3B2 -106.8779322664 1 ^1A2 -106.9012219337 2 ^1A2 -106.8997295642 3 ^1A2 -106.8007885624 1 ^3A2 -106.9026947597 2 ^3A2 -106.8999588809 3 ^3A2 -106.8011425810 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 584.845 98.655 Date and time (Linux) : Wed Oct 9 16:48:15 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 45 seconds Total wall time used in DALTON: 1 minute 39 seconds Date and time (Linux) : Wed Oct 9 16:48:15 2019 Host name : nazare062.cluster