************************************************************************ *************** 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 16:43:24 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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: 0.09 seconds Total wall time used in HERMIT: 0.05 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 16:43:24 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -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 16:43:24 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 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 16:43:24 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -107.1456190418450092 Iter. 1: Coupled cluster CC2 energy : -107.1452987825871617 Iter. 2: Coupled cluster CC2 energy : -107.1490558241162177 Iter. 3: Coupled cluster CC2 energy : -107.1509275952808906 Iter. 4: Coupled cluster CC2 energy : -107.1512377604015711 Iter. 5: Coupled cluster CC2 energy : -107.1512538385898523 Iter. 6: Coupled cluster CC2 energy : -107.1512758667447542 Iter. 7: Coupled cluster CC2 energy : -107.1512904739180385 Iter. 8: Coupled cluster CC2 energy : -107.1512923776491846 Iter. 9: Coupled cluster CC2 energy : -107.1512914838201880 Iter. 10: Coupled cluster CC2 energy : -107.1512907029573398 Iter. 11: Coupled cluster CC2 energy : -107.1512896542645592 Iter. 12: Coupled cluster CC2 energy : -107.1512893137802109 Iter. 13: Coupled cluster CC2 energy : -107.1512893347424153 Iter. 14: Coupled cluster CC2 energy : -107.1512893822037142 Iter. 15: Coupled cluster CC2 energy : -107.1512894299698502 Iter. 16: Coupled cluster CC2 energy : -107.1512894713465869 Iter. 17: Coupled cluster CC2 energy : -107.1512894730175134 CC2 energy converged to within 0.10D-07 is -107.151289473018 Final 2-norm of the CC vector function: 1.02742341D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9290535910 Total MP2 energy: -107.1456190418 Total CC2 energy: -107.1512894730 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1620525556 4.4096743521 2 0.2109792241 5.7410367280 3 0.2145913210 5.8393268831 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.989236917435775 @@ 1 2 -106.940310248890981 @@ 1 3 -106.936698152045722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8518 % Double Excitation Contribution : 9.1482 % ||T1||/||T2|| : 3.1514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.901755 | | 1 1 | 2 4 | 38 | | -0.272469 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.061293 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.125613 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.072093 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.091803 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.066787 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.089346 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.062548 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.091803 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.066787 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.089346 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.062548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.190632 Printed all double excitations greater than 0.060492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8327 % Double Excitation Contribution : 8.1673 % ||T1||/||T2|| : 3.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.640134 | | 2 2 | 2 1 | 50 | | 0.211092 | | 3 3 | 1 1 | 54 | | -0.640134 | | 3 3 | 2 1 | 55 | | -0.211092 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.072977 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.072977 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.073932 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.071686 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073746 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.061360 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.061360 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.073932 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.071686 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.073746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191659 Printed all double excitations greater than 0.057157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7964 % Double Excitation Contribution : 10.2036 % ||T1||/||T2|| : 2.9665 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 | 49 | | 0.643926 | | 3 3 | 1 1 | 54 | | 0.643926 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.071330 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.071330 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.075236 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.069479 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.072361 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.129018 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.075236 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.069479 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.072361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.189522 Printed all double excitations greater than 0.063886 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1606497175 4.3715011848 2 0.2075464488 5.6476261584 3 0.2106350890 5.7316723347 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.990639755566150 @@ 1 2 -106.943743024266794 @@ 1 3 -106.940654384023546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5294 % Double Excitation Contribution (+/-): 1.2768 % / 2.1938 % ||T1||/||T2|| : 5.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.920051 | | 1 1 | 2 4 | 38 | | -0.295736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.060018 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.042071 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.046041 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.042764 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.045476 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.042071 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.046041 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.042764 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.045476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0906 % Double Excitation Contribution (+/-): 1.3557 % / 1.5537 % ||T1||/||T2|| : 5.7768 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 | 49 | | 0.649240 | | 2 2 | 2 1 | 50 | | 0.229241 | | 3 3 | 1 1 | 54 | | 0.649240 | | 3 3 | 2 1 | 55 | | 0.229241 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (+) 1216 | -0.034748 | | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.035990 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (+) 1471 | -0.034748 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.035990 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035042 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.058340 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9230 % Double Excitation Contribution (+/-): 0.8830 % / 2.1939 % ||T1||/||T2|| : 5.6124 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 | 49 | | 0.655285 | | 2 2 | 2 1 | 50 | | 0.220260 | | 3 3 | 1 1 | 54 | | -0.655285 | | 3 3 | 2 1 | 55 | | -0.220260 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.037273 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.037273 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035981 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.064700 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035083 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1459159928 3.9705761411 2 0.2277102247 6.1963104129 3 0.2380790941 6.4784617018 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.005373480265774 @@ 2 2 -106.923579248313843 @@ 2 3 -106.913210378922074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4618 % Double Excitation Contribution : 9.5382 % ||T1||/||T2|| : 3.0796 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 | 21 | | 0.897679 | | 1 2 | 2 1 | 22 | | -0.277448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.107423 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.064805 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.108578 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.081174 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103057 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.069679 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.091854 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.068193 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.090049 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.062625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.190223 Printed all double excitations greater than 0.061768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1942 % Double Excitation Contribution : 8.8058 % ||T1||/||T2|| : 3.2181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.897290 | | 2 1 | 2 4 | 17 | | 0.311906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.097020 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.063590 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.088035 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061546 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.088533 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.060390 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.086206 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061541 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.060924 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.118409 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.071169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190991 Printed all double excitations greater than 0.059349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6299 % Double Excitation Contribution : 8.3701 % ||T1||/||T2|| : 3.3087 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 | 21 | | 0.240505 | | 1 2 | 2 1 | 22 | | 0.864714 | | 1 2 | 3 1 | 23 | | -0.292695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.062714 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.095472 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.063096 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.096406 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.067888 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.080199 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.080368 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.061018 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.091511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.191447 Printed all double excitations greater than 0.057862 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1457392964 3.9657679898 2 0.2269386746 6.1753154662 3 0.2342342437 6.3738380014 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.005550176582489 @@ 2 2 -106.924350798433409 @@ 2 3 -106.917055229282241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5042 % Double Excitation Contribution (+/-): 1.1148 % / 2.3810 % ||T1||/||T2|| : 5.2541 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 | 21 | | 0.921955 | | 1 2 | 2 1 | 22 | | -0.299566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.054785 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.051298 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.037721 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.049957 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052825 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.041730 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.047094 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042835 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.046208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196473 Printed all double excitations greater than 0.037394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8449 % Double Excitation Contribution (+/-): 0.9884 % / 2.1667 % ||T1||/||T2|| : 5.5403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.914526 | | 2 1 | 2 4 | 17 | | 0.327450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042931 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041109 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.044220 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.041238 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.044993 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040935 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.043841 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.058882 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.036443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9055 % Double Excitation Contribution (+/-): 1.0076 % / 2.0870 % ||T1||/||T2|| : 5.5960 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 | 21 | | 0.258017 | | 1 2 | 2 1 | 22 | | 0.869886 | | 1 2 | 3 1 | 23 | | -0.311182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.044186 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.044490 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (+) 1272 | -0.035374 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.039967 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.035183 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.040164 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.041055 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.045899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035183 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1459159928 3.9705761411 2 0.2277102247 6.1963104129 3 0.2380790941 6.4784617018 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.005373480265774 @@ 3 2 -106.923579248313843 @@ 3 3 -106.913210378922074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4618 % Double Excitation Contribution : 9.5382 % ||T1||/||T2|| : 3.0796 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 | 23 | | 0.897679 | | 1 3 | 2 1 | 24 | | -0.277448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.090049 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.062625 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.108578 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.081174 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103057 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.069679 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.107423 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.064805 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.091854 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.068193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.190223 Printed all double excitations greater than 0.061768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1942 % Double Excitation Contribution : 8.8058 % ||T1||/||T2|| : 3.2181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.897290 | | 3 1 | 2 4 | 17 | | 0.311906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.088533 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.060390 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.086206 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061541 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.097020 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.063590 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.088035 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061546 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.060924 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.118409 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.071169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.190991 Printed all double excitations greater than 0.059349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6299 % Double Excitation Contribution : 8.3701 % ||T1||/||T2|| : 3.3087 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 | 23 | | 0.240505 | | 1 3 | 2 1 | 24 | | 0.864714 | | 1 3 | 3 1 | 25 | | -0.292695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.091511 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.062714 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.080199 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.080368 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.061018 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.095472 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.063096 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.096406 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.067888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.191447 Printed all double excitations greater than 0.057862 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1457392964 3.9657679898 2 0.2269386746 6.1753154662 3 0.2342342437 6.3738380014 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.005550176582489 @@ 3 2 -106.924350798433409 @@ 3 3 -106.917055229282241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5042 % Double Excitation Contribution (+/-): 1.1148 % / 2.3810 % ||T1||/||T2|| : 5.2541 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 | 23 | | 0.921955 | | 1 3 | 2 1 | 24 | | -0.299566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.046208 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.051298 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.037721 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052825 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.054785 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.047094 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.049957 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.041730 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196473 Printed all double excitations greater than 0.037394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8449 % Double Excitation Contribution (+/-): 0.9884 % / 2.1667 % ||T1||/||T2|| : 5.5403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.914526 | | 3 1 | 2 4 | 17 | | 0.327450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.044993 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.043841 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042931 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041109 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.044220 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.058882 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.036443 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.040935 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.041238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9055 % Double Excitation Contribution (+/-): 1.0076 % / 2.0870 % ||T1||/||T2|| : 5.5960 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 | 23 | | 0.258017 | | 1 3 | 2 1 | 24 | | 0.869886 | | 1 3 | 3 1 | 25 | | -0.311182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.045899 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.039967 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.040164 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.044186 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.044490 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.041055 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.035183 | | 2 1 3 2 | 1 6 1 1 | 14 26 | (+) 2436 | 0.035374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035183 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2109798895 5.7410548344 2 0.2127102905 5.7881414397 3 0.3078997270 8.3783777682 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.940309583495505 @@ 4 2 -106.938579182537168 @@ 4 3 -106.843389746066009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7427 % Double Excitation Contribution : 9.2573 % ||T1||/||T2|| : 3.1309 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 | 14 | | 0.636333 | | 2 3 | 2 1 | 15 | | 0.209839 | | 3 2 | 1 1 | 9 | | 0.636315 | | 3 2 | 2 1 | 10 | | 0.209832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.072549 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.077160 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071306 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.069802 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063008 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.072547 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.069800 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063007 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.077162 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190518 Printed all double excitations greater than 0.060852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2036 % Double Excitation Contribution : 8.7964 % ||T1||/||T2|| : 3.2200 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 | 14 | | -0.638699 | | 2 3 | 2 1 | 15 | | -0.208300 | | 3 2 | 1 1 | 9 | | 0.638728 | | 3 2 | 2 1 | 10 | | 0.208310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.072915 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.068626 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071029 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.068623 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063242 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.072918 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.068626 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063244 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.068623 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191001 Printed all double excitations greater than 0.059318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7357 % Double Excitation Contribution : 9.2643 % ||T1||/||T2|| : 3.1296 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 | 14 | | -0.209252 | | 2 3 | 2 1 | 15 | | 0.636095 | | 3 2 | 1 1 | 9 | | -0.209224 | | 3 2 | 2 1 | 10 | | 0.636017 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.074074 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.063993 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.074081 | | 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.067751 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.071567 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.064000 | | 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.067759 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.071575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190511 Printed all double excitations greater than 0.060875 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2106352812 5.7316775658 2 0.2122036604 5.7743553327 3 0.3079551692 8.3798864292 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.940654191782997 @@ 4 2 -106.939085812662370 @@ 4 3 -106.843334303794748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9231 % Double Excitation Contribution (+/-): 0.8831 % / 2.1939 % ||T1||/||T2|| : 5.6125 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 | 14 | | 0.655273 | | 2 3 | 2 1 | 15 | | 0.220251 | | 3 2 | 1 1 | 9 | | 0.655301 | | 3 2 | 2 1 | 10 | | 0.220261 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.037276 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036270 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.037277 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7484 % Double Excitation Contribution (+/-): 0.9054 % / 2.3461 % ||T1||/||T2|| : 5.4548 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 | 14 | | 0.657634 | | 2 3 | 2 1 | 15 | | 0.214927 | | 3 2 | 1 1 | 9 | | -0.657596 | | 3 2 | 2 1 | 10 | | -0.214915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.037515 | | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | -0.039109 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036836 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.037513 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.039112 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5072 % Double Excitation Contribution (+/-): 1.1203 % / 2.3725 % ||T1||/||T2|| : 5.2564 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 | 14 | | -0.219345 | | 2 3 | 2 1 | 15 | | 0.653644 | | 3 2 | 1 1 | 9 | | -0.219455 | | 3 2 | 2 1 | 10 | | 0.653977 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.038016 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | 0.037998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196476 Printed all double excitations greater than 0.037378 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1512894730175134 Iter. 1: Coupled cluster CCSD energy : -107.1410760870738983 Iter. 2: Coupled cluster CCSD energy : -107.1436201700223734 Iter. 3: Coupled cluster CCSD energy : -107.1453829413151340 Iter. 4: Coupled cluster CCSD energy : -107.1451600193438338 Iter. 5: Coupled cluster CCSD energy : -107.1450214630825286 Iter. 6: Coupled cluster CCSD energy : -107.1449618230206653 Iter. 7: Coupled cluster CCSD energy : -107.1449370443607165 Iter. 8: Coupled cluster CCSD energy : -107.1449319135612939 Iter. 9: Coupled cluster CCSD energy : -107.1449338561796623 Iter. 10: Coupled cluster CCSD energy : -107.1449344811205151 Iter. 11: Coupled cluster CCSD energy : -107.1449351260168328 Iter. 12: Coupled cluster CCSD energy : -107.1449351199439519 CCSD energy converged to within 0.10D-07 is -107.144935119944 Final 2-norm of the CC vector function: 5.65489490D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9290535910 Total RSTAR energy: -107.1512894730 Total CCSD energy: -107.1449351199 +--------------------------------------------+ ! 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: 3130 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 0.2032925168 5.5318707828 2 0.2449227231 6.6646863201 3 0.2634690347 7.1693571308 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.941642603100476 @@ 1 2 -106.900012396842371 @@ 1 3 -106.881466085238173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1851 % Double Excitation Contribution : 4.8149 % ||T1||/||T2|| : 4.4462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.901434 | | 1 1 | 2 4 | 38 | | -0.328095 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.086933 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069008 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.061655 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.051826 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.061655 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.051826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2490 % Double Excitation Contribution : 4.7510 % ||T1||/||T2|| : 4.4775 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 | 49 | | 0.637028 | | 2 2 | 2 1 | 50 | | 0.246506 | | 3 3 | 1 1 | 54 | | -0.637028 | | 3 3 | 2 1 | 55 | | -0.246506 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.046702 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.046702 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.047598 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.061614 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.048476 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.047598 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.061614 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.048476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0004 % Double Excitation Contribution : 4.9996 % ||T1||/||T2|| : 4.3591 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 | 49 | | 0.657915 | | 3 3 | 1 1 | 54 | | 0.657915 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.057899 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.049198 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.063836 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.057899 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.049198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.194936 Printed all double excitations greater than 0.044719 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.1982358727 5.3942724952 2 0.2374438112 6.4611747743 3 0.2422355890 6.5915656823 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.946699247282211 @@ 1 2 -106.907491308765543 @@ 1 3 -106.902699530917445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3939 % Double Excitation Contribution (+/-): 0.4821 % / 1.1240 % ||T1||/||T2|| : 7.8270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.897539 | | 1 1 | 2 4 | 38 | | -0.351444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.038427 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.034269 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.026443 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.030953 | | 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025913 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.026443 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.030953 | | 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5292 % Double Excitation Contribution (+/-): 0.5663 % / 0.9044 % ||T1||/||T2|| : 8.1849 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 | 49 | | 0.630714 | | 2 2 | 2 1 | 50 | | 0.264980 | | 3 3 | 1 1 | 54 | | 0.630714 | | 3 3 | 2 1 | 55 | | 0.264980 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.027468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4501 % Double Excitation Contribution (+/-): 0.3657 % / 1.1842 % ||T1||/||T2|| : 7.9699 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 | 49 | | 0.642629 | | 2 2 | 2 1 | 50 | | 0.257609 | | 3 3 | 1 1 | 54 | | -0.642629 | | 3 3 | 2 1 | 55 | | -0.257609 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.032104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024899 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.1858453557 5.0571093773 2 0.2618122107 7.1242726549 3 0.2718454900 7.3972920728 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.959089764255083 @@ 2 2 -106.883122909291075 @@ 2 3 -106.873089629991540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9845 % Double Excitation Contribution : 5.0155 % ||T1||/||T2|| : 4.3518 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 | 21 | | 0.900642 | | 1 2 | 2 1 | 22 | | -0.330516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.068718 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053608 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.055465 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.048281 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.079235 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.068355 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.062607 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.052435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194920 Printed all double excitations greater than 0.044790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1197 % Double Excitation Contribution : 4.8803 % ||T1||/||T2|| : 4.4148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.893998 | | 2 1 | 2 4 | 17 | | 0.364947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.050368 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.063133 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051743 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.060609 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051051 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.081534 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.067660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2836 % Double Excitation Contribution : 4.7164 % ||T1||/||T2|| : 4.4947 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 | 21 | | 0.298231 | | 1 2 | 2 1 | 22 | | 0.844092 | | 1 2 | 3 1 | 23 | | -0.345754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.051029 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.051213 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.073947 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.066035 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.055342 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.050531 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.057580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043435 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.1836028320 4.9960872042 2 0.2592949707 7.0557750722 3 0.2666382637 7.2555962392 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.961332287921422 @@ 2 2 -106.885640149216371 @@ 2 3 -106.878296856221183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3455 % Double Excitation Contribution (+/-): 0.4286 % / 1.2259 % ||T1||/||T2|| : 7.7099 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 | 21 | | 0.902892 | | 1 2 | 2 1 | 22 | | -0.361243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.034023 | | 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.026888 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.026278 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.027629 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.039070 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.034195 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.026366 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.031601 | | 1 1 2 1 | 7 12 1 3 | 27 36 | (-) 1217 | -0.026368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4398 % Double Excitation Contribution (+/-): 0.3902 % / 1.1700 % ||T1||/||T2|| : 7.9433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.889572 | | 2 1 | 2 4 | 17 | | 0.382557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.030440 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025518 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.025553 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.030366 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025478 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.039663 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.033825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4470 % Double Excitation Contribution (+/-): 0.3987 % / 1.1542 % ||T1||/||T2|| : 7.9620 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 | 21 | | 0.328134 | | 1 2 | 2 1 | 22 | | 0.825803 | | 1 2 | 3 1 | 23 | | -0.358318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025102 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.033413 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031688 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.027444 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.028547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024924 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.1858453557 5.0571093773 2 0.2618122107 7.1242726549 3 0.2718454900 7.3972920728 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.959089764255083 @@ 3 2 -106.883122909291075 @@ 3 3 -106.873089629991540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9845 % Double Excitation Contribution : 5.0155 % ||T1||/||T2|| : 4.3518 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 | 23 | | 0.900642 | | 1 3 | 2 1 | 24 | | -0.330516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.062607 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.052435 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.055465 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.048281 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.079235 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.068355 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.068718 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194920 Printed all double excitations greater than 0.044790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1197 % Double Excitation Contribution : 4.8803 % ||T1||/||T2|| : 4.4148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.893998 | | 3 1 | 2 4 | 17 | | 0.364947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.060609 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051051 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.050368 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.063133 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051743 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.081534 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.067660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2836 % Double Excitation Contribution : 4.7164 % ||T1||/||T2|| : 4.4947 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 | 23 | | 0.298231 | | 1 3 | 2 1 | 24 | | 0.844092 | | 1 3 | 3 1 | 25 | | -0.345754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.057580 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.051029 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.055342 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.050531 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.051213 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.073947 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.066035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043435 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.1836028320 4.9960872042 2 0.2592949707 7.0557750722 3 0.2666382637 7.2555962392 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.961332287921422 @@ 3 2 -106.885640149216371 @@ 3 3 -106.878296856221183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3455 % Double Excitation Contribution (+/-): 0.4286 % / 1.2259 % ||T1||/||T2|| : 7.7099 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 | 23 | | 0.902892 | | 1 3 | 2 1 | 24 | | -0.361243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.031601 | | 3 1 1 1 | 2 4 1 4 | 2 40 | (-) 1328 | -0.026368 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.026278 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.039070 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.034195 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.034023 | | 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.026888 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.027629 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.026366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4398 % Double Excitation Contribution (+/-): 0.3902 % / 1.1700 % ||T1||/||T2|| : 7.9433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.889572 | | 3 1 | 2 4 | 17 | | 0.382557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.030366 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025478 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.030440 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025518 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.039663 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.033825 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.025553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4470 % Double Excitation Contribution (+/-): 0.3987 % / 1.1542 % ||T1||/||T2|| : 7.9620 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 | 23 | | 0.328134 | | 1 3 | 2 1 | 24 | | 0.825803 | | 1 3 | 3 1 | 25 | | -0.358318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.028547 | | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025102 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.027444 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.033413 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024924 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.2449220119 6.6646669666 2 0.2461267953 6.6974507908 3 0.3469804576 9.4418185445 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.900013108068094 @@ 4 2 -106.898808324660763 @@ 4 3 -106.797954662365626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8958 % Double Excitation Contribution : 5.1042 % ||T1||/||T2|| : 4.3118 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 | 14 | | 0.635848 | | 2 3 | 2 1 | 15 | | 0.246044 | | 3 2 | 1 1 | 9 | | 0.635848 | | 3 2 | 2 1 | 10 | | 0.246044 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.046616 | | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.047978 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.055546 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.047978 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.045316 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.046616 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.045316 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.055546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194829 Printed all double excitations greater than 0.045185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1596 % Double Excitation Contribution : 4.8404 % ||T1||/||T2|| : 4.4339 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 | 14 | | -0.637118 | | 2 3 | 2 1 | 15 | | -0.245681 | | 3 2 | 1 1 | 9 | | 0.637118 | | 3 2 | 2 1 | 10 | | 0.245681 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.046767 | | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.047804 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.054681 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.047804 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.045084 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.046767 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.045084 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.054681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195100 Printed all double excitations greater than 0.044002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0595 % Double Excitation Contribution : 4.9405 % ||T1||/||T2|| : 4.3864 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 | 14 | | -0.259711 | | 2 3 | 2 1 | 15 | | 0.632081 | | 3 2 | 1 1 | 9 | | -0.259701 | | 3 2 | 2 1 | 10 | | 0.632054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.048152 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.045541 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.048154 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.055498 | | 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.047363 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.045543 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.055500 | | 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.047365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194997 Printed all double excitations greater than 0.044455 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.2422311693 6.5914454163 2 0.2456644663 6.6848701785 3 0.3462488700 9.4219110347 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.902703950613372 @@ 4 2 -106.899270653671124 @@ 4 3 -106.798686249913246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4500 % Double Excitation Contribution (+/-): 0.3656 % / 1.1843 % ||T1||/||T2|| : 7.9697 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 | 14 | | 0.642622 | | 2 3 | 2 1 | 15 | | 0.257623 | | 3 2 | 1 1 | 9 | | 0.642623 | | 3 2 | 2 1 | 10 | | 0.257623 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.027438 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.027438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3764 % Double Excitation Contribution (+/-): 0.3736 % / 1.2500 % ||T1||/||T2|| : 7.7842 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 | 14 | | 0.647422 | | 2 3 | 2 1 | 15 | | 0.250222 | | 3 2 | 1 1 | 9 | | -0.647422 | | 3 2 | 2 1 | 10 | | -0.250222 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028133 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3277 % Double Excitation Contribution (+/-): 0.4349 % / 1.2374 % ||T1||/||T2|| : 7.6681 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 | 14 | | -0.273638 | | 2 3 | 2 1 | 15 | | 0.637571 | | 3 2 | 1 1 | 9 | | -0.273646 | | 3 2 | 2 1 | 10 | | 0.637588 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.027374 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.027374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025863 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1449351199439519 Iter. 1: Coupled cluster CC3 energy : -107.1496479101727886 Iter. 2: Coupled cluster CC3 energy : -107.1490077134278067 Iter. 3: Coupled cluster CC3 energy : -107.1492068136484903 Iter. 4: Coupled cluster CC3 energy : -107.1492963119808906 Iter. 5: Coupled cluster CC3 energy : -107.1493243819996763 Iter. 6: Coupled cluster CC3 energy : -107.1493228939915383 Iter. 7: Coupled cluster CC3 energy : -107.1493221185927354 Iter. 8: Coupled cluster CC3 energy : -107.1493221473612465 Iter. 9: Coupled cluster CC3 energy : -107.1493220558743928 Iter. 10: Coupled cluster CC3 energy : -107.1493221707647052 Iter. 11: Coupled cluster CC3 energy : -107.1493221920814989 Iter. 12: Coupled cluster CC3 energy : -107.1493221720704554 Iter. 13: Coupled cluster CC3 energy : -107.1493221710596941 CC3 energy converged to within 0.10D-07 is -107.149322171060 Final 2-norm of the CC vector function: 2.66091759D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9290535910 Total RSTAR energy: -107.1449351199 Total CC3 energy: -107.1493221711 +--------------------------------------------+ ! 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: 3130 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= 0.263469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1976139288 5.3773485414 2 0.2431620012 6.6167746398 3 0.2545035607 6.9253941720 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.951708242276709 @@ 1 2 -106.906160169862886 @@ 1 3 -106.894818610397493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1959 % Double Excitation Contribution : 10.8041 % ||T1||/||T2|| : 2.8733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.877198 | | 1 1 | 2 4 | 38 | | -0.307756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.137048 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.067567 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.097428 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.076969 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101653 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.097428 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.076969 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.188887 Printed all double excitations greater than 0.065739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9478 % Double Excitation Contribution : 9.0522 % ||T1||/||T2|| : 3.1697 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 | 49 | | 0.620387 | | 2 2 | 2 1 | 50 | | 0.246532 | | 3 3 | 1 1 | 54 | | -0.620387 | | 3 3 | 2 1 | 55 | | -0.246532 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.077297 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.077297 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.067698 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.079969 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085538 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062186 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062186 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.067698 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.079969 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190733 Printed all double excitations greater than 0.060174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8271 % Double Excitation Contribution : 12.1729 % ||T1||/||T2|| : 2.6861 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 | 49 | | 0.627793 | | 2 2 | 2 1 | 50 | | 0.194671 | | 3 3 | 1 1 | 54 | | 0.627793 | | 3 3 | 2 1 | 55 | | 0.194671 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.076396 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.076396 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.072213 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.079872 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084250 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.138012 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074612 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072980 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074612 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072980 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.072213 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.079872 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.187432 Printed all double excitations greater than 0.069779 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= 0.254504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197690 5.379419 2 0.243198 6.617763 3 0.254608 6.928239 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= 0.254608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197689 5.379400 2 0.243198 6.617757 3 0.254607 6.928212 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 -106.894715043761167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2613 % Double Excitation Contribution : 10.7387 % ||T1||/||T2|| : 2.8831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.877509 | | 1 1 | 2 4 | 38 | | -0.307856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.136664 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.067608 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.096863 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.076614 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101362 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.096863 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.076614 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.188956 Printed all double excitations greater than 0.065540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9850 % Double Excitation Contribution : 9.0150 % ||T1||/||T2|| : 3.1769 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 | 49 | | 0.620517 | | 2 2 | 2 1 | 50 | | 0.246572 | | 3 3 | 1 1 | 54 | | -0.620517 | | 3 3 | 2 1 | 55 | | -0.246572 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.077074 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.077074 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.067452 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.079734 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085388 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062030 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062030 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.067452 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.079734 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.190772 Printed all double excitations greater than 0.060050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9065 % Double Excitation Contribution : 12.0935 % ||T1||/||T2|| : 2.6961 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 | 49 | | 0.628077 | | 2 2 | 2 1 | 50 | | 0.194726 | | 3 3 | 1 1 | 54 | | 0.628077 | | 3 3 | 2 1 | 55 | | 0.194726 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.076114 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.076114 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.071906 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.079566 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084065 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.137269 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074253 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072771 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074253 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072771 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.071906 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.079566 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.187517 Printed all double excitations greater than 0.069551 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= 0.243198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197795 5.382279 2 0.243247 6.619083 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.906075357168930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3407 % Double Excitation Contribution : 10.6593 % ||T1||/||T2|| : 2.8951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.877881 | | 1 1 | 2 4 | 38 | | -0.308067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.136202 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.067671 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.096186 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.076166 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.100994 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.096186 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.076166 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.100994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.189040 Printed all double excitations greater than 0.065297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0310 % Double Excitation Contribution : 8.9690 % ||T1||/||T2|| : 3.1858 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 | 49 | | 0.620679 | | 2 2 | 2 1 | 50 | | 0.246618 | | 3 3 | 1 1 | 54 | | -0.620679 | | 3 3 | 2 1 | 55 | | -0.246618 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.076797 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.076797 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.067154 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.079434 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085206 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.061839 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.061839 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.067154 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.079434 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.190820 Printed all double excitations greater than 0.059897 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198171 5.392510 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198169 5.392456 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 -106.951153042211573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6433 % Double Excitation Contribution : 10.3567 % ||T1||/||T2|| : 2.9420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.879033 | | 1 1 | 2 4 | 38 | | -0.309389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.134367 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.067845 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.093535 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.074444 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.099565 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.093535 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.074444 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.099565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.189360 Printed all double excitations greater than 0.064364 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.242236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1948184651 5.3012801045 2 0.2378528837 6.4723062029 3 0.2417702889 6.5789042221 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.954503705980940 @@ 1 2 -106.911469287391483 @@ 1 3 -106.907551882150628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9560 % Double Excitation Contribution (+/-): 1.5380 % / 2.5061 % ||T1||/||T2|| : 4.8711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.895127 | | 1 1 | 2 4 | 38 | | -0.335109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.061591 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.047909 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.048057 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047293 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051211 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.047909 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.048057 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047293 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8274 % Double Excitation Contribution (+/-): 1.5642 % / 1.6083 % ||T1||/||T2|| : 5.5245 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 | 49 | | 0.627353 | | 2 2 | 2 1 | 50 | | 0.265698 | | 3 3 | 1 1 | 54 | | 0.627353 | | 3 3 | 2 1 | 55 | | 0.265698 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (+) 1216 | -0.036525 | | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.037703 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (+) 1471 | -0.036525 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.037703 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.060853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6805 % Double Excitation Contribution (+/-): 0.8338 % / 2.4857 % ||T1||/||T2|| : 5.3968 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 | 49 | | 0.636015 | | 2 2 | 2 1 | 50 | | 0.258447 | | 3 3 | 1 1 | 54 | | -0.636015 | | 3 3 | 2 1 | 55 | | -0.258447 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.039284 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.039284 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.064770 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037702 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037964 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037702 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036439 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= 0.241770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194814 5.301162 2 0.237849 6.472200 3 0.241766 6.578799 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 -106.907555752069044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9560 % Double Excitation Contribution (+/-): 1.5380 % / 2.5061 % ||T1||/||T2|| : 4.8711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.895127 | | 1 1 | 2 4 | 38 | | -0.335109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.061591 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.047909 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.048057 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047293 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051211 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.047909 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.048057 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047293 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8274 % Double Excitation Contribution (+/-): 1.5642 % / 1.6083 % ||T1||/||T2|| : 5.5245 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 | 49 | | 0.627353 | | 2 2 | 2 1 | 50 | | 0.265698 | | 3 3 | 1 1 | 54 | | 0.627353 | | 3 3 | 2 1 | 55 | | 0.265698 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (+) 1216 | -0.036525 | | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.037703 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (+) 1471 | -0.036525 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.037703 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.060853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6805 % Double Excitation Contribution (+/-): 0.8338 % / 2.4857 % ||T1||/||T2|| : 5.3968 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 | 49 | | 0.636015 | | 2 2 | 2 1 | 50 | | 0.258447 | | 3 3 | 1 1 | 54 | | -0.636015 | | 3 3 | 2 1 | 55 | | -0.258447 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.039284 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.039284 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.064770 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037702 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037964 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037702 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036439 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= 0.237849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194859 5.302373 2 0.237872 6.472827 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.911450161454482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9688 % Double Excitation Contribution (+/-): 1.5325 % / 2.4987 % ||T1||/||T2|| : 4.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.895194 | | 1 1 | 2 4 | 38 | | -0.335108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.061489 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.047784 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.047932 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047224 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051142 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.047784 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.047932 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047224 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051142 | +=============================================================================+ 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 : 6.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8350 % Double Excitation Contribution (+/-): 1.5597 % / 1.6053 % ||T1||/||T2|| : 5.5313 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 | 49 | | 0.627385 | | 2 2 | 2 1 | 50 | | 0.265686 | | 3 3 | 1 1 | 54 | | 0.627385 | | 3 3 | 2 1 | 55 | | 0.265686 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (+) 1216 | -0.036471 | | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | 0.037650 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (+) 1471 | -0.036471 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.037650 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.060717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196810 Printed all double excitations greater than 0.035581 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195114 5.309324 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195116 5.309387 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 -106.954205797367820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0945 % Double Excitation Contribution (+/-): 1.4725 % / 2.4330 % ||T1||/||T2|| : 4.9603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.895477 | | 1 1 | 2 4 | 38 | | -0.335857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.060672 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.046405 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.046737 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046473 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.050449 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.046405 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.046737 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046473 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.050449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039525 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.271845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1810554037 4.9267681536 2 0.2596861414 7.0664193688 3 0.2712423434 7.3808796201 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.968266767349789 @@ 2 2 -106.889636029618217 @@ 2 3 -106.878079827665189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0387 % Double Excitation Contribution : 10.9613 % ||T1||/||T2|| : 2.8501 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 | 21 | | 0.873878 | | 1 2 | 2 1 | 22 | | -0.312229 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.118834 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.102988 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.083968 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116768 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067069 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.098422 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.078485 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.188721 Printed all double excitations greater than 0.066216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2246 % Double Excitation Contribution : 9.7754 % ||T1||/||T2|| : 3.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.867474 | | 2 1 | 2 4 | 17 | | 0.363687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.093195 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071782 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096252 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.089795 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.069853 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.094364 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.121268 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.066784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4339 % Double Excitation Contribution : 9.5661 % ||T1||/||T2|| : 3.0747 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 | 21 | | 0.275684 | | 1 2 | 2 1 | 22 | | 0.826433 | | 1 2 | 3 1 | 23 | | -0.333912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.091364 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.070758 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.104016 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065271 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.082749 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.063460 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.086180 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.095947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190193 Printed all double excitations greater than 0.061858 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= 0.271242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181060 4.926897 2 0.259689 7.066495 3 0.271244 7.380936 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 -106.878077744132653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0387 % Double Excitation Contribution : 10.9613 % ||T1||/||T2|| : 2.8501 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 | 21 | | 0.873876 | | 1 2 | 2 1 | 22 | | -0.312237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.118833 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.102988 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.083968 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116767 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067069 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.098422 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.078485 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.188721 Printed all double excitations greater than 0.066216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2246 % Double Excitation Contribution : 9.7754 % ||T1||/||T2|| : 3.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.867474 | | 2 1 | 2 4 | 17 | | 0.363687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.093195 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071782 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096252 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.089795 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.069853 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.094364 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.121268 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.066784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4339 % Double Excitation Contribution : 9.5661 % ||T1||/||T2|| : 3.0747 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 | 21 | | 0.275691 | | 1 2 | 2 1 | 22 | | 0.826430 | | 1 2 | 3 1 | 23 | | -0.333913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.091364 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.070757 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.104016 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065270 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.082748 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.063460 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.086180 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.095947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190193 Printed all double excitations greater than 0.061858 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= 0.259689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181148 4.929279 2 0.259738 7.067842 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.889583732093371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1202 % Double Excitation Contribution : 10.8798 % ||T1||/||T2|| : 2.8620 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 | 21 | | 0.874288 | | 1 2 | 2 1 | 22 | | -0.312367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.118308 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.102406 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.083577 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116420 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067123 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.097710 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.078018 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.188807 Printed all double excitations greater than 0.065969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2851 % Double Excitation Contribution : 9.7149 % ||T1||/||T2|| : 3.0485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.867783 | | 2 1 | 2 4 | 17 | | 0.363767 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.092690 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071434 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095959 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.089235 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.069486 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.094067 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.120890 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.066818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.190037 Printed all double excitations greater than 0.062338 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181714 4.944690 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181711 4.944600 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 -106.967611443861202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5989 % Double Excitation Contribution : 10.4011 % ||T1||/||T2|| : 2.9350 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 | 21 | | 0.876396 | | 1 2 | 2 1 | 22 | | -0.313932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.115133 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.098950 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.081271 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114344 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067385 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.093402 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.075154 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.099977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.189313 Printed all double excitations greater than 0.064502 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.266638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1799073590 4.8955282685 2 0.2582332846 7.0268851226 3 0.2666615323 7.2562294090 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.969414812038423 @@ 2 2 -106.891088886474449 @@ 2 3 -106.882660638775803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9086 % Double Excitation Contribution (+/-): 1.2484 % / 2.8430 % ||T1||/||T2|| : 4.8416 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 | 21 | | 0.897563 | | 1 2 | 2 1 | 22 | | -0.342488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.060450 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.051851 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042239 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.053220 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059168 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.048132 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.050339 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047701 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5370 % Double Excitation Contribution (+/-): 0.9981 % / 2.4649 % ||T1||/||T2|| : 5.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.884048 | | 2 1 | 2 4 | 17 | | 0.384374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043703 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040095 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047887 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.043625 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.045471 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043679 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047972 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.061141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4863 % Double Excitation Contribution (+/-): 1.0853 % / 2.4284 % ||T1||/||T2|| : 5.2402 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 | 21 | | 0.302439 | | 1 2 | 2 1 | 22 | | 0.828401 | | 1 2 | 3 1 | 23 | | -0.352444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.042648 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.048812 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.041505 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.043413 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.041696 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.048311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196455 Printed all double excitations greater than 0.037490 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= 0.266662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179908 4.895534 2 0.258233 7.026890 3 0.266662 7.256235 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 -106.882660431079060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9086 % Double Excitation Contribution (+/-): 1.2484 % / 2.8430 % ||T1||/||T2|| : 4.8416 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 | 21 | | 0.897563 | | 1 2 | 2 1 | 22 | | -0.342488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.060450 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.051851 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042239 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.053220 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059168 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.048132 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.050339 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047701 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5370 % Double Excitation Contribution (+/-): 0.9981 % / 2.4649 % ||T1||/||T2|| : 5.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.884048 | | 2 1 | 2 4 | 17 | | 0.384374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043703 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040095 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047887 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.043625 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.045471 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043679 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047972 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.061141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4863 % Double Excitation Contribution (+/-): 1.0853 % / 2.4284 % ||T1||/||T2|| : 5.2402 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 | 21 | | 0.302440 | | 1 2 | 2 1 | 22 | | 0.828401 | | 1 2 | 3 1 | 23 | | -0.352444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.042648 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.048812 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.041505 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.043413 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.041696 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.048311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196455 Printed all double excitations greater than 0.037490 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= 0.258233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179965 4.897087 2 0.258265 7.027748 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.891057163150151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9339 % Double Excitation Contribution (+/-): 1.2395 % / 2.8266 % ||T1||/||T2|| : 4.8573 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 | 21 | | 0.897677 | | 1 2 | 2 1 | 22 | | -0.342549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.060252 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.051623 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042081 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.053017 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059038 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.047843 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.050077 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047551 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5546 % Double Excitation Contribution (+/-): 0.9922 % / 2.4532 % ||T1||/||T2|| : 5.2938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.884151 | | 2 1 | 2 4 | 17 | | 0.384349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043496 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.039983 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047778 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.043406 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.045271 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043561 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047861 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.061001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037123 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180470 4.910850 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180464 4.910687 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.968857757083370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1475 % Double Excitation Contribution (+/-): 1.1629 % / 2.6896 % ||T1||/||T2|| : 4.9957 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 | 21 | | 0.898254 | | 1 2 | 2 1 | 22 | | -0.343911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.058526 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.049680 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.040734 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.051291 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057884 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.045337 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.047886 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046188 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039256 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.271845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1810554037 4.9267681536 2 0.2596861414 7.0664193688 3 0.2712423434 7.3808796201 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.968266767349789 @@ 3 2 -106.889636029618217 @@ 3 3 -106.878079827665189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0387 % Double Excitation Contribution : 10.9613 % ||T1||/||T2|| : 2.8501 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 | 23 | | 0.873878 | | 1 3 | 2 1 | 24 | | -0.312229 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102751 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.102988 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.083968 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116768 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067069 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.118834 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.098422 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.078485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.188721 Printed all double excitations greater than 0.066216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2246 % Double Excitation Contribution : 9.7754 % ||T1||/||T2|| : 3.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.867474 | | 3 1 | 2 4 | 17 | | 0.363687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.089795 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.069853 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.094364 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.093195 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071782 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096252 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.121268 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.066784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4339 % Double Excitation Contribution : 9.5661 % ||T1||/||T2|| : 3.0747 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 | 23 | | 0.275684 | | 1 3 | 2 1 | 24 | | 0.826433 | | 1 3 | 3 1 | 25 | | -0.333912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.095947 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.082749 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.063460 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.086180 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.091364 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.070758 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.104016 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190193 Printed all double excitations greater than 0.061858 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= 0.271242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181060 4.926897 2 0.259689 7.066495 3 0.271244 7.380936 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 -106.878077744132653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0387 % Double Excitation Contribution : 10.9613 % ||T1||/||T2|| : 2.8501 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 | 23 | | 0.873876 | | 1 3 | 2 1 | 24 | | -0.312237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102750 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.102988 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.083968 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116767 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067069 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.118833 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.098422 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.078485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.188721 Printed all double excitations greater than 0.066216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2246 % Double Excitation Contribution : 9.7754 % ||T1||/||T2|| : 3.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.867474 | | 3 1 | 2 4 | 17 | | 0.363687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.089795 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.069853 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.094364 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.093195 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071782 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096252 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.121268 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.066784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4339 % Double Excitation Contribution : 9.5661 % ||T1||/||T2|| : 3.0747 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 | 23 | | 0.275691 | | 1 3 | 2 1 | 24 | | 0.826430 | | 1 3 | 3 1 | 25 | | -0.333913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.095947 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.082748 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.063460 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.086180 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.091364 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.070757 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.104016 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190193 Printed all double excitations greater than 0.061858 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= 0.259689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181148 4.929279 2 0.259738 7.067842 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.889583732093371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1202 % Double Excitation Contribution : 10.8798 % ||T1||/||T2|| : 2.8620 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 | 23 | | 0.874288 | | 1 3 | 2 1 | 24 | | -0.312367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102370 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.102406 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.083577 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116420 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067123 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.118308 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.097710 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.078018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.188807 Printed all double excitations greater than 0.065969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2851 % Double Excitation Contribution : 9.7149 % ||T1||/||T2|| : 3.0485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.867783 | | 3 1 | 2 4 | 17 | | 0.363767 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.089235 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.069486 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.094067 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.092690 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071434 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095959 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.120890 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.066818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.190037 Printed all double excitations greater than 0.062338 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181714 4.944690 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181711 4.944600 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 -106.967611443861202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5989 % Double Excitation Contribution : 10.4011 % ||T1||/||T2|| : 2.9350 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 | 23 | | 0.876396 | | 1 3 | 2 1 | 24 | | -0.313932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.099977 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.098950 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.081271 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114344 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067385 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.115133 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.093402 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.075154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.189313 Printed all double excitations greater than 0.064502 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.266638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1799073590 4.8955282685 2 0.2582332846 7.0268851226 3 0.2666615323 7.2562294090 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.969414812038423 @@ 3 2 -106.891088886474449 @@ 3 3 -106.882660638775803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9086 % Double Excitation Contribution (+/-): 1.2484 % / 2.8430 % ||T1||/||T2|| : 4.8416 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 | 23 | | 0.897563 | | 1 3 | 2 1 | 24 | | -0.342488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052681 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.051851 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042239 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059168 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.060450 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.050339 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.053220 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.048132 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5370 % Double Excitation Contribution (+/-): 0.9981 % / 2.4649 % ||T1||/||T2|| : 5.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.884048 | | 3 1 | 2 4 | 17 | | 0.384374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.045471 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047972 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043703 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040095 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047887 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.061141 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043679 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.043625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4863 % Double Excitation Contribution (+/-): 1.0853 % / 2.4284 % ||T1||/||T2|| : 5.2402 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 | 23 | | 0.302439 | | 1 3 | 2 1 | 24 | | 0.828401 | | 1 3 | 3 1 | 25 | | -0.352444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.048311 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.041505 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.043413 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.042648 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.048812 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.041696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196455 Printed all double excitations greater than 0.037490 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= 0.266662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179908 4.895534 2 0.258233 7.026890 3 0.266662 7.256235 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 -106.882660431079060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9086 % Double Excitation Contribution (+/-): 1.2484 % / 2.8430 % ||T1||/||T2|| : 4.8416 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 | 23 | | 0.897563 | | 1 3 | 2 1 | 24 | | -0.342488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052681 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.051851 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042239 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059168 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.060450 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.050339 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.053220 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.048132 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5370 % Double Excitation Contribution (+/-): 0.9981 % / 2.4649 % ||T1||/||T2|| : 5.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.884048 | | 3 1 | 2 4 | 17 | | 0.384374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.045471 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047972 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043703 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040095 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047887 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.061141 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043679 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.043625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4863 % Double Excitation Contribution (+/-): 1.0853 % / 2.4284 % ||T1||/||T2|| : 5.2402 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 | 23 | | 0.302440 | | 1 3 | 2 1 | 24 | | 0.828401 | | 1 3 | 3 1 | 25 | | -0.352444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.048311 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.041505 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.043413 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.042648 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.048812 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.041696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196455 Printed all double excitations greater than 0.037490 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= 0.258233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179965 4.897087 2 0.258265 7.027748 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.891057163150151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9339 % Double Excitation Contribution (+/-): 1.2395 % / 2.8266 % ||T1||/||T2|| : 4.8573 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 | 23 | | 0.897677 | | 1 3 | 2 1 | 24 | | -0.342549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052536 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.051623 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042081 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059038 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.060252 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.050077 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.053017 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.047843 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5546 % Double Excitation Contribution (+/-): 0.9922 % / 2.4532 % ||T1||/||T2|| : 5.2938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.884151 | | 3 1 | 2 4 | 17 | | 0.384349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.045271 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.047861 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043496 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.039983 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.047778 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.061001 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043561 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.043406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037123 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180470 4.910850 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180464 4.910687 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.968857757083370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1475 % Double Excitation Contribution (+/-): 1.1629 % / 2.6896 % ||T1||/||T2|| : 4.9957 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 | 23 | | 0.898254 | | 1 3 | 2 1 | 24 | | -0.343911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051262 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.049680 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.040734 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057884 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.058526 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.047886 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.051291 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.045337 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039256 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.346980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2427487426 6.6055293016 2 0.2442754224 6.6470723730 3 0.3435977509 9.3497704144 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.906573428451409 @@ 4 2 -106.905046748621629 @@ 4 3 -106.805724420123724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5721 % Double Excitation Contribution : 10.4279 % ||T1||/||T2|| : 2.9308 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 | 14 | | 0.615595 | | 2 3 | 2 1 | 15 | | 0.244907 | | 3 2 | 1 1 | 9 | | 0.615595 | | 3 2 | 2 1 | 10 | | 0.244907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.079112 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.070625 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079409 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.068864 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070439 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.079112 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.068864 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070439 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.070625 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.189285 Printed all double excitations greater than 0.064584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7576 % Double Excitation Contribution : 10.2424 % ||T1||/||T2|| : 2.9603 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 | 14 | | -0.617099 | | 2 3 | 2 1 | 15 | | -0.243521 | | 3 2 | 1 1 | 9 | | 0.617101 | | 3 2 | 2 1 | 10 | | 0.243521 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.079128 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.069057 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078952 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.069057 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070611 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.079128 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.069057 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070612 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.069057 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.189481 Printed all double excitations greater than 0.064007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6375 % Double Excitation Contribution : 10.3625 % ||T1||/||T2|| : 2.9411 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 | 14 | | -0.254000 | | 2 3 | 2 1 | 15 | | 0.613332 | | 3 2 | 1 1 | 9 | | -0.253990 | | 3 2 | 2 1 | 10 | | 0.613306 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.079466 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.070152 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.079470 | | 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.066770 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078840 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.070154 | | 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.066773 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.189354 Printed all double excitations greater than 0.064382 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= 0.343598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242766 6.606004 2 0.244292 6.647533 3 0.343620 9.350389 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 -106.805701676622647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5914 % Double Excitation Contribution : 10.4086 % ||T1||/||T2|| : 2.9338 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 | 14 | | 0.615668 | | 2 3 | 2 1 | 15 | | 0.244921 | | 3 2 | 1 1 | 9 | | 0.615668 | | 3 2 | 2 1 | 10 | | 0.244921 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.079018 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.070527 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079348 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.068751 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070373 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.079018 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.068751 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070373 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.070527 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.189305 Printed all double excitations greater than 0.064525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7777 % Double Excitation Contribution : 10.2223 % ||T1||/||T2|| : 2.9635 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 | 14 | | -0.617158 | | 2 3 | 2 1 | 15 | | -0.243572 | | 3 2 | 1 1 | 9 | | 0.617158 | | 3 2 | 2 1 | 10 | | 0.243572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.079033 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.068936 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078891 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.068936 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070541 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.079033 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.068936 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070541 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.068936 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.189502 Printed all double excitations greater than 0.063945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6574 % Double Excitation Contribution : 10.3426 % ||T1||/||T2|| : 2.9443 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 | 14 | | -0.254040 | | 2 3 | 2 1 | 15 | | 0.613396 | | 3 2 | 1 1 | 9 | | -0.254030 | | 3 2 | 2 1 | 10 | | 0.613371 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.079379 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.070091 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.079382 | | 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.066672 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078787 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.070094 | | 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.066674 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.189375 Printed all double excitations greater than 0.064320 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= 0.244292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243245 6.619026 2 0.244744 6.659829 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= 0.244744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243243 6.618968 2 0.244742 6.659773 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 -106.904580007255518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1020 % Double Excitation Contribution : 9.8980 % ||T1||/||T2|| : 3.0171 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 | 14 | | 0.617508 | | 2 3 | 2 1 | 15 | | 0.245332 | | 3 2 | 1 1 | 9 | | 0.617508 | | 3 2 | 2 1 | 10 | | 0.245332 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.076429 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.067894 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077746 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.065787 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068604 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.076429 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.065787 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068604 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.067894 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.189844 Printed all double excitations greater than 0.062922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3059 % Double Excitation Contribution : 9.6941 % ||T1||/||T2|| : 3.0521 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 | 14 | | -0.618996 | | 2 3 | 2 1 | 15 | | -0.244126 | | 3 2 | 1 1 | 9 | | 0.618996 | | 3 2 | 2 1 | 10 | | 0.244126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.076463 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.065877 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077250 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.065877 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068736 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.076463 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.065877 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068736 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.065877 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.190059 Printed all double excitations greater than 0.062271 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243250 6.619162 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.906072445789690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1020 % Double Excitation Contribution : 9.8980 % ||T1||/||T2|| : 3.0171 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 | 14 | | 0.617508 | | 2 3 | 2 1 | 15 | | 0.245332 | | 3 2 | 1 1 | 9 | | 0.617508 | | 3 2 | 2 1 | 10 | | 0.245332 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.076429 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.067894 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077746 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.065787 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068604 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.076429 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.065787 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068604 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.067894 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.189844 Printed all double excitations greater than 0.062922 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.346249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2413717893 6.5680604962 2 0.2440415138 6.6407073960 3 0.3432397566 9.3400288926 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.907950381755981 @@ 4 2 -106.905280657228801 @@ 4 3 -106.806082414474162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4604 % Double Excitation Contribution (+/-): 0.8939 % / 2.6457 % ||T1||/||T2|| : 5.2203 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 | 14 | | 0.635306 | | 2 3 | 2 1 | 15 | | 0.258248 | | 3 2 | 1 1 | 9 | | 0.635307 | | 3 2 | 2 1 | 10 | | 0.258248 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.037677 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.040707 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040525 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | -0.037677 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.040707 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196429 Printed all double excitations greater than 0.037628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3526 % Double Excitation Contribution (+/-): 0.9246 % / 2.7228 % ||T1||/||T2|| : 5.1397 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 | 14 | | 0.639232 | | 2 3 | 2 1 | 15 | | 0.252249 | | 3 2 | 1 1 | 9 | | -0.639233 | | 3 2 | 2 1 | 10 | | -0.252249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.041105 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041246 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.041105 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0039 % Double Excitation Contribution (+/-): 1.2605 % / 2.7356 % ||T1||/||T2|| : 4.9015 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 | 14 | | -0.268129 | | 2 3 | 2 1 | 15 | | 0.631426 | | 3 2 | 1 1 | 9 | | -0.268136 | | 3 2 | 2 1 | 10 | | 0.631443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.041175 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | 0.041174 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.042754 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.040100 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.042753 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.040099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195963 Printed all double excitations greater than 0.039980 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= 0.343240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241392 6.568605 2 0.244071 6.641504 3 0.343268 9.340807 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.806053831847592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4672 % Double Excitation Contribution (+/-): 0.8921 % / 2.6407 % ||T1||/||T2|| : 5.2256 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 | 14 | | 0.635327 | | 2 3 | 2 1 | 15 | | 0.258271 | | 3 2 | 1 1 | 9 | | 0.635327 | | 3 2 | 2 1 | 10 | | 0.258270 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.037631 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.040662 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040494 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | -0.037631 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.040662 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196435 Printed all double excitations greater than 0.037591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3597 % Double Excitation Contribution (+/-): 0.9227 % / 2.7176 % ||T1||/||T2|| : 5.1450 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 | 14 | | 0.639245 | | 2 3 | 2 1 | 15 | | 0.252283 | | 3 2 | 1 1 | 9 | | -0.639245 | | 3 2 | 2 1 | 10 | | -0.252283 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.041063 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041211 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.041063 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0121 % Double Excitation Contribution (+/-): 1.2576 % / 2.7304 % ||T1||/||T2|| : 4.9067 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 | 14 | | -0.268177 | | 2 3 | 2 1 | 15 | | 0.631439 | | 3 2 | 1 1 | 9 | | -0.268184 | | 3 2 | 2 1 | 10 | | 0.631456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | 0.041135 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | 0.041134 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.042686 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.040072 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.042685 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.040071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039940 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= 0.244071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241767 6.578827 2 0.244506 6.653358 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= 0.244506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241771 6.578926 2 0.244510 6.653456 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 -106.904812160157121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6772 % Double Excitation Contribution (+/-): 0.8346 % / 2.4882 % ||T1||/||T2|| : 5.3940 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 | 14 | | 0.636032 | | 2 3 | 2 1 | 15 | | 0.258394 | | 3 2 | 1 1 | 9 | | 0.636032 | | 3 2 | 2 1 | 10 | | 0.258394 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.039310 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039578 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.039310 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.036457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5706 % Double Excitation Contribution (+/-): 0.8624 % / 2.5669 % ||T1||/||T2|| : 5.3066 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 | 14 | | 0.639952 | | 2 3 | 2 1 | 15 | | 0.252444 | | 3 2 | 1 1 | 9 | | -0.639952 | | 3 2 | 2 1 | 10 | | -0.252444 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.039673 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040286 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.039673 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037037 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241773 6.578970 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 -106.907549476655248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6811 % Double Excitation Contribution (+/-): 0.8335 % / 2.4854 % ||T1||/||T2|| : 5.3973 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 | 14 | | 0.636047 | | 2 3 | 2 1 | 15 | | 0.258396 | | 3 2 | 1 1 | 9 | | 0.636047 | | 3 2 | 2 1 | 10 | | 0.258396 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.039282 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039552 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.039282 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036436 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9290535910 Total MP2 energy: -107.1456190418 Total CC2 energy: -107.1512894730 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1620526 | 4.40967 | 35566.425 | 90.85 | | ^1A1 | 2 | 0.2109792 | 5.74104 | 46304.587 | 91.83 | | ^1A1 | 3 | 0.2145913 | 5.83933 | 47097.351 | 89.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1606497 | 4.37150 | 35258.537 | 96.53 | | ^3A1 | 2 | 0.2075464 | 5.64763 | 45551.180 | 97.09 | | ^3A1 | 3 | 0.2106351 | 5.73167 | 46229.058 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1459160 | 3.97058 | 32024.858 | 90.46 | | ^1B1 | 2 | 0.2277102 | 6.19631 | 49976.617 | 91.19 | | ^1B1 | 3 | 0.2380791 | 6.47846 | 52252.321 | 91.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1457393 | 3.96577 | 31986.078 | 96.50 | | ^3B1 | 2 | 0.2269387 | 6.17532 | 49807.281 | 96.84 | | ^3B1 | 3 | 0.2342342 | 6.37384 | 51408.474 | 96.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1459160 | 3.97058 | 32024.858 | 90.46 | | ^1B2 | 2 | 0.2277102 | 6.19631 | 49976.617 | 91.19 | | ^1B2 | 3 | 0.2380791 | 6.47846 | 52252.321 | 91.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1457393 | 3.96577 | 31986.078 | 96.50 | | ^3B2 | 2 | 0.2269387 | 6.17532 | 49807.281 | 96.84 | | ^3B2 | 3 | 0.2342342 | 6.37384 | 51408.474 | 96.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2109799 | 5.74105 | 46304.733 | 90.74 | | ^1A2 | 2 | 0.2127103 | 5.78814 | 46684.512 | 91.20 | | ^1A2 | 3 | 0.3078997 | 8.37838 | 67576.178 | 90.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2106353 | 5.73168 | 46229.100 | 96.92 | | ^3A2 | 2 | 0.2122037 | 5.77436 | 46573.320 | 96.75 | | ^3A2 | 3 | 0.3079552 | 8.37989 | 67588.347 | 96.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9892369174 2 ^1A1 -106.9403102489 3 ^1A1 -106.9366981520 1 ^3A1 -106.9906397556 2 ^3A1 -106.9437430243 3 ^3A1 -106.9406543840 1 ^1B1 -107.0053734803 2 ^1B1 -106.9235792483 3 ^1B1 -106.9132103789 1 ^3B1 -107.0055501766 2 ^3B1 -106.9243507984 3 ^3B1 -106.9170552293 1 ^1B2 -107.0053734803 2 ^1B2 -106.9235792483 3 ^1B2 -106.9132103789 1 ^3B2 -107.0055501766 2 ^3B2 -106.9243507984 3 ^3B2 -106.9170552293 1 ^1A2 -106.9403095835 2 ^1A2 -106.9385791825 3 ^1A2 -106.8433897461 1 ^3A2 -106.9406541918 2 ^3A2 -106.9390858127 3 ^3A2 -106.8433343038 Total SCF energy: -106.9290535910 Total RSTAR energy: -107.1512894730 Total CCSD energy: -107.1449351199 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2032925 | 5.53187 | 44617.550 | 95.19 | | ^1A1 | 2 | 0.2449227 | 6.66469 | 53754.324 | 95.25 | | ^1A1 | 3 | 0.2634690 | 7.16936 | 57824.769 | 95.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1982359 | 5.39427 | 43507.745 | 98.39 | | ^3A1 | 2 | 0.2374438 | 6.46117 | 52112.892 | 98.53 | | ^3A1 | 3 | 0.2422356 | 6.59157 | 53164.566 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1858454 | 5.05711 | 40788.341 | 94.98 | | ^1B1 | 2 | 0.2618122 | 7.12427 | 57461.138 | 95.12 | | ^1B1 | 3 | 0.2718455 | 7.39729 | 59663.188 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1836028 | 4.99609 | 40296.164 | 98.35 | | ^3B1 | 2 | 0.2592950 | 7.05578 | 56908.668 | 98.44 | | ^3B1 | 3 | 0.2666383 | 7.25560 | 58520.334 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1858454 | 5.05711 | 40788.341 | 94.98 | | ^1B2 | 2 | 0.2618122 | 7.12427 | 57461.138 | 95.12 | | ^1B2 | 3 | 0.2718455 | 7.39729 | 59663.188 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1836028 | 4.99609 | 40296.164 | 98.35 | | ^3B2 | 2 | 0.2592950 | 7.05578 | 56908.668 | 98.44 | | ^3B2 | 3 | 0.2666383 | 7.25560 | 58520.334 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2449220 | 6.66467 | 53754.168 | 94.90 | | ^1A2 | 2 | 0.2461268 | 6.69745 | 54018.587 | 95.16 | | ^1A2 | 3 | 0.3469805 | 9.44182 | 76153.407 | 95.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2422312 | 6.59145 | 53163.596 | 98.45 | | ^3A2 | 2 | 0.2456645 | 6.68487 | 53917.118 | 98.38 | | ^3A2 | 3 | 0.3462489 | 9.42191 | 75992.842 | 98.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9416426031 2 ^1A1 -106.9000123968 3 ^1A1 -106.8814660852 1 ^3A1 -106.9466992473 2 ^3A1 -106.9074913088 3 ^3A1 -106.9026995309 1 ^1B1 -106.9590897643 2 ^1B1 -106.8831229093 3 ^1B1 -106.8730896300 1 ^3B1 -106.9613322879 2 ^3B1 -106.8856401492 3 ^3B1 -106.8782968562 1 ^1B2 -106.9590897643 2 ^1B2 -106.8831229093 3 ^1B2 -106.8730896300 1 ^3B2 -106.9613322879 2 ^3B2 -106.8856401492 3 ^3B2 -106.8782968562 1 ^1A2 -106.9000131081 2 ^1A2 -106.8988083247 3 ^1A2 -106.7979546624 1 ^3A2 -106.9027039506 2 ^3A2 -106.8992706537 3 ^3A2 -106.7986862499 Total SCF energy: -106.9290535910 Total RSTAR energy: -107.1449351199 Total CC3 energy: -107.1493221711 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1981691 | 5.39246 | 43493.096 | 89.64 | | ^1A1 | 2 | 0.2432468 | 6.61908 | 53386.504 | 91.03 | | ^1A1 | 3 | 0.2546071 | 6.92821 | 55879.805 | 87.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1951164 | 5.30939 | 42823.094 | 96.09 | | ^3A1 | 2 | 0.2378720 | 6.47283 | 52206.871 | 96.84 | | ^3A1 | 3 | 0.2417664 | 6.57880 | 53061.595 | 96.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1817107 | 4.94460 | 39880.894 | 89.60 | | ^1B1 | 2 | 0.2597384 | 7.06784 | 57005.998 | 90.29 | | ^1B1 | 3 | 0.2712444 | 7.38094 | 59531.270 | 90.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1804644 | 4.91069 | 39607.360 | 96.15 | | ^3B1 | 2 | 0.2582650 | 7.02775 | 56682.617 | 96.55 | | ^3B1 | 3 | 0.2666617 | 7.25624 | 58525.487 | 96.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1817107 | 4.94460 | 39880.894 | 89.60 | | ^1B2 | 2 | 0.2597384 | 7.06784 | 57005.998 | 90.29 | | ^1B2 | 3 | 0.2712444 | 7.38094 | 59531.270 | 90.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1804644 | 4.91069 | 39607.360 | 96.15 | | ^3B2 | 2 | 0.2582650 | 7.02775 | 56682.617 | 96.55 | | ^3B2 | 3 | 0.2666617 | 7.25624 | 58525.487 | 96.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2432497 | 6.61916 | 53387.143 | 90.10 | | ^1A2 | 2 | 0.2447422 | 6.65977 | 53714.696 | 90.31 | | ^1A2 | 3 | 0.3436205 | 9.35039 | 75415.981 | 89.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2417727 | 6.57897 | 53062.972 | 96.68 | | ^3A2 | 2 | 0.2445100 | 6.65346 | 53663.744 | 96.57 | | ^3A2 | 3 | 0.3432683 | 9.34081 | 75338.692 | 96.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9511530422 2 ^1A1 -106.9060753572 3 ^1A1 -106.8947150438 1 ^3A1 -106.9542057974 2 ^3A1 -106.9114501615 3 ^3A1 -106.9075557521 1 ^1B1 -106.9676114439 2 ^1B1 -106.8895837321 3 ^1B1 -106.8780777441 1 ^3B1 -106.9688577571 2 ^3B1 -106.8910571632 3 ^3B1 -106.8826604311 1 ^1B2 -106.9676114439 2 ^1B2 -106.8895837321 3 ^1B2 -106.8780777441 1 ^3B2 -106.9688577571 2 ^3B2 -106.8910571632 3 ^3B2 -106.8826604311 1 ^1A2 -106.9060724458 2 ^1A2 -106.9045800073 3 ^1A2 -106.8057016766 1 ^3A2 -106.9075494767 2 ^3A2 -106.9048121602 3 ^3A2 -106.8060538318 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1007.684 140.289 Date and time (Linux) : Wed Oct 9 16:45:44 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 48 seconds Total wall time used in DALTON: 2 minutes 20 seconds Date and time (Linux) : Wed Oct 9 16:45:44 2019 Host name : nazare079.cluster